model AGLYSL01 # ty C1 #1 1 C2 #2 3 H1 #3 23 H3 #4 23 H5 #5 5 H6 #6 5 H7 #7 24 N1 #8 8 O5 #9 6 O6 #10 7 # symb C1 #1 CR C2 #2 COO H1 #3 HNR H3 #4 HNR H5 #5 HC H6 #6 HC H7 #7 HOCO N1 #8 NR O5 #9 OC=O O6 #10 O=CO # char C1 #1 0.331 C2 #2 0.659 H1 #3 0.360 H3 #4 0.360 H5 #5 0.000 H6 #6 0.000 H7 #7 0.500 N1 #8 -0.990 O5 #9 -0.650 O6 #10 -0.570 # fchar C1 #1 0.000 C2 #2 0.000 H1 #3 0.000 H3 #4 0.000 H5 #5 0.000 H6 #6 0.000 H7 #7 0.000 N1 #8 0.000 O5 #9 0.000 O6 #10 0.000 model AMHTAR01 # ty O1 #1 6 O2 #2 7 O3 #3 6 O4 #4 6 O5 #5 32 O6 #6 32 C1 #7 3 C2 #8 1 C3 #9 1 C4 #10 41 H1 #11 5 H2 #12 5 H3 #13 21 H4 #14 21 H5 #15 24 # symb O1 #1 OC=O O2 #2 O=CO O3 #3 OR O4 #4 OR O5 #5 O2CM O6 #6 O2CM C1 #7 COO C2 #8 CR C3 #9 CR C4 #10 CO2M H1 #11 HC H2 #12 HC H3 #13 HOR H4 #14 HOR H5 #15 HOCO # char O1 #1 -0.650 O2 #2 -0.570 O3 #3 -0.680 O4 #4 -0.680 O5 #5 -0.900 O6 #6 -0.900 C1 #7 0.659 C2 #8 0.341 C3 #9 0.174 C4 #10 0.906 H1 #11 0.000 H2 #12 0.000 H3 #13 0.400 H4 #14 0.400 H5 #15 0.500 # fchar O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 O4 #4 0.000 O5 #5 -0.500 O6 #6 -0.500 C1 #7 0.000 C2 #8 0.000 C3 #9 0.000 C4 #10 0.000 H1 #11 0.000 H2 #12 0.000 H3 #13 0.000 H4 #14 0.000 H5 #15 0.000 model AMPTRB10 RING 1 HAS 2 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 2 has 4 PI electrons SUBRING 1 IS AROMATIC EXOCYCLIC MULT BOND 7 5 EXOCYCLIC MULT BOND 14 1 SUBRING 2 ALSO RECOGNIZED AS AROMATIC # ty N1 #1 58 C2 #2 37 N2 #3 40 N3 #4 38 C4 #5 37 N4 #6 40 C41 #7 37 N5 #8 38 C6 #9 37 C61 #10 1 C7 #11 37 C71 #12 1 N8 #13 38 C81 #14 37 H1 #15 36 H21 #16 28 H22 #17 28 H41 #18 28 H42 #19 28 H61 #20 5 H62 #21 5 H63 #22 5 H71 #23 5 H72 #24 5 H73 #25 5 # symb N1 #1 NPD+ C2 #2 CB N2 #3 NC=N N3 #4 NPYD C4 #5 CB N4 #6 NC=C C41 #7 CB N5 #8 NPYD C6 #9 CB C61 #10 CR C7 #11 CB C71 #12 CR N8 #13 NPYD C81 #14 CB H1 #15 HPD+ H21 #16 HNCN H22 #17 HNCN H41 #18 HNCC H42 #19 HNCC H61 #20 HC H62 #21 HC H63 #22 HC H71 #23 HC H72 #24 HC H73 #25 HC # char N1 #1 -0.179 C2 #2 0.771 N2 #3 -0.900 N3 #4 -0.620 C4 #5 0.410 N4 #6 -0.900 C41 #7 0.310 N5 #8 -0.620 C6 #9 0.167 C61 #10 0.143 C7 #11 0.167 C71 #12 0.143 N8 #13 -0.620 C81 #14 0.671 H1 #15 0.457 H21 #16 0.400 H22 #17 0.400 H41 #18 0.400 H42 #19 0.400 H61 #20 0.000 H62 #21 0.000 H63 #22 0.000 H71 #23 0.000 H72 #24 0.000 H73 #25 0.000 # fchar N1 #1 1.000 C2 #2 0.000 N2 #3 0.000 N3 #4 0.000 C4 #5 0.000 N4 #6 0.000 C41 #7 0.000 N5 #8 0.000 C6 #9 0.000 C61 #10 0.000 C7 #11 0.000 C71 #12 0.000 N8 #13 0.000 C81 #14 0.000 H1 #15 0.000 H21 #16 0.000 H22 #17 0.000 H41 #18 0.000 H42 #19 0.000 H61 #20 0.000 H62 #21 0.000 H63 #22 0.000 H71 #23 0.000 H72 #24 0.000 H73 #25 0.000 model ARGIND11 # ty C1 #1 41 C2 #2 1 C3 #3 1 C4 #4 1 C5 #5 1 C6 #6 57 H1 #7 23 H3 #8 5 H4 #9 23 H6 #10 5 H7 #11 5 H9 #12 5 H10 #13 5 H12 #14 5 H13 #15 5 H14 #16 36 H15 #17 36 H16 #18 36 H17 #19 36 H18 #20 36 N1 #21 8 N2 #22 56 N3 #23 56 N4 #24 56 O1 #25 32 O3 #26 32 # symb C1 #1 CO2M C2 #2 CR C3 #3 CR C4 #4 CR C5 #5 CR C6 #6 CGD+ H1 #7 HNR H3 #8 HC H4 #9 HNR H6 #10 HC H7 #11 HC H9 #12 HC H10 #13 HC H12 #14 HC H13 #15 HC H14 #16 HGD+ H15 #17 HGD+ H16 #18 HGD+ H17 #19 HGD+ H18 #20 HGD+ N1 #21 NR N2 #22 NGD+ N3 #23 NGD+ N4 #24 NGD+ O1 #25 O2CM O3 #26 O2CM # char C1 #1 0.906 C2 #2 0.164 C3 #3 0.000 C4 #4 0.000 C5 #5 0.328 C6 #6 1.200 H1 #7 0.360 H3 #8 0.000 H4 #9 0.360 H6 #10 0.000 H7 #11 0.000 H9 #12 0.000 H10 #13 0.000 H12 #14 0.000 H13 #15 0.000 H14 #16 0.450 H15 #17 0.450 H16 #18 0.450 H17 #19 0.450 H18 #20 0.450 N1 #21 -0.990 N2 #22 -0.967 N3 #23 -0.844 N4 #24 -0.967 O1 #25 -0.900 O3 #26 -0.900 # fchar C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 H1 #7 0.000 H3 #8 0.000 H4 #9 0.000 H6 #10 0.000 H7 #11 0.000 H9 #12 0.000 H10 #13 0.000 H12 #14 0.000 H13 #15 0.000 H14 #16 0.000 H15 #17 0.000 H16 #18 0.000 H17 #19 0.000 H18 #20 0.000 N1 #21 0.000 N2 #22 0.333 N3 #23 0.333 N4 #24 0.333 O1 #25 -0.500 O3 #26 -0.500 model BAOXLM01 # ty O1 #1 32 O2 #2 32 C1 #3 41 C1F #4 41 O1F #5 32 O2F #6 32 # symb O1 #1 O2CM O2 #2 O2CM C1 #3 CO2M C1F #4 CO2M O1F #5 O2CM O2F #6 O2CM # char O1 #1 -0.900 O2 #2 -0.900 C1 #3 0.800 C1F #4 0.800 O1F #5 -0.900 O2F #6 -0.900 # fchar O1 #1 -0.500 O2 #2 -0.500 C1 #3 0.000 C1F #4 0.000 O1F #5 -0.500 O2F #6 -0.500 model BBSPRT10 RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 IS A 4-MEMBERED RING # ty BR1 #1 13 S1 #2 15 S2 #3 18 O1 #4 7 O2 #5 32 O3 #6 32 N1 #7 43 C1 #8 3 C2 #9 20 C3 #10 20 C4 #11 37 C5 #12 37 C6 #13 37 C7 #14 37 C8 #15 37 C9 #16 37 H1 #17 28 H2 #18 5 H31 #19 5 H32 #20 5 H5 #21 5 H6 #22 5 H8 #23 5 H9 #24 5 # symb BR1 #1 BR S1 #2 S S2 #3 SO2N O1 #4 O=C O2 #5 O2S O3 #6 O2S N1 #7 NSO2 C1 #8 C=OS C2 #9 CR4R C3 #10 CR4R C4 #11 CB C5 #12 CB C6 #13 CB C7 #14 CB C8 #15 CB C9 #16 CB H1 #17 HNSO H2 #18 HC H31 #19 HC H32 #20 HC H5 #21 HC H6 #22 HC H8 #23 HC H9 #24 HC # char BR1 #1 -0.111 S1 #2 -0.358 S2 #3 1.447 O1 #4 -0.570 O2 #5 -0.650 O3 #6 -0.650 N1 #7 -0.865 C1 #8 0.658 C2 #9 0.360 C3 #10 0.217 C4 #11 -0.009 C5 #12 -0.150 C6 #13 -0.150 C7 #14 0.111 C8 #15 -0.150 C9 #16 -0.150 H1 #17 0.420 H2 #18 0.000 H31 #19 0.000 H32 #20 0.000 H5 #21 0.150 H6 #22 0.150 H8 #23 0.150 H9 #24 0.150 # fchar BR1 #1 0.000 S1 #2 0.000 S2 #3 0.000 O1 #4 0.000 O2 #5 0.000 O3 #6 0.000 N1 #7 0.000 C1 #8 0.000 C2 #9 0.000 C3 #10 0.000 C4 #11 0.000 C5 #12 0.000 C6 #13 0.000 C7 #14 0.000 C8 #15 0.000 C9 #16 0.000 H1 #17 0.000 H2 #18 0.000 H31 #19 0.000 H32 #20 0.000 H5 #21 0.000 H6 #22 0.000 H8 #23 0.000 H9 #24 0.000 model BEVJER10 RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 4-MEMBERED RING # ty C1 #1 30 C2 #2 30 C3 #3 2 C4 #4 4 N5 #5 42 C6 #6 4 N7 #7 42 C8 #8 2 C9 #9 4 N10 #10 42 C11 #11 4 N12 #12 42 C1B #13 30 C2B #14 30 C3B #15 2 C8B #16 2 C4B #17 4 C6B #18 4 C9B #19 4 C11B #20 4 N5B #21 42 N7B #22 42 N10B #23 42 N12B #24 42 # symb C1 #1 CE4R C2 #2 CE4R C3 #3 C=C C4 #4 CSP N5 #5 NSP C6 #6 CSP N7 #7 NSP C8 #8 C=C C9 #9 CSP N10 #10 NSP C11 #11 CSP N12 #12 NSP C1B #13 CE4R C2B #14 CE4R C3B #15 C=C C8B #16 C=C C4B #17 CSP C6B #18 CSP C9B #19 CSP C11B #20 CSP N5B #21 NSP N7B #22 NSP N10B #23 NSP N12B #24 NSP # char C1 #1 -0.031 C2 #2 -0.031 C3 #3 0.161 C4 #4 0.492 N5 #5 -0.557 C6 #6 0.492 N7 #7 -0.557 C8 #8 0.161 C9 #9 0.492 N10 #10 -0.557 C11 #11 0.492 N12 #12 -0.557 C1B #13 -0.031 C2B #14 -0.031 C3B #15 0.161 C8B #16 0.161 C4B #17 0.492 C6B #18 0.492 C9B #19 0.492 C11B #20 0.492 N5B #21 -0.557 N7B #22 -0.557 N10B #23 -0.557 N12B #24 -0.557 # fchar C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 N5 #5 0.000 C6 #6 0.000 N7 #7 0.000 C8 #8 0.000 C9 #9 0.000 N10 #10 0.000 C11 #11 0.000 N12 #12 0.000 C1B #13 0.000 C2B #14 0.000 C3B #15 0.000 C8B #16 0.000 C4B #17 0.000 C6B #18 0.000 C9B #19 0.000 C11B #20 0.000 N5B #21 0.000 N7B #22 0.000 N10B #23 0.000 N12B #24 0.000 model BEWCUB RING 1 HAS 2 SUBRINGS SUBRING 2 IS A 4-MEMBERED RING PI PAIR ON SP2-N 1 SUBRING 1 has 4 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty N1 #1 10 C2 #2 2 C3 #3 2 C4 #4 1 C5 #5 20 C6 #6 30 C7 #7 3 C8 #8 2 S9 #9 17 C10 #10 2 C11 #11 2 N12 #12 10 C13 #13 3 O14 #14 7 C15 #15 1 O16 #16 7 C17 #17 1 C18 #18 1 O19 #19 6 C20 #20 3 O21 #21 7 C22 #22 1 O23 #23 7 C24 #24 3 O25 #25 7 O26 #26 6 C27 #27 1 C28 #28 37 C29 #29 37 C30 #30 37 C31 #31 37 C32 #32 37 C33 #33 37 N34 #34 45 O35 #35 32 O36 #36 32 H1 #37 5 H2 #38 5 H3 #39 5 H4 #40 5 H5 #41 5 H6 #42 28 H7 #43 5 H8 #44 5 H9 #45 5 H10 #46 5 H11 #47 5 H12 #48 5 H13 #49 5 H14 #50 5 H15 #51 5 H16 #52 5 H17 #53 5 H18 #54 5 H19 #55 5 H20 #56 5 H21 #57 5 H22 #58 5 H23 #59 5 # symb N1 #1 NC=O C2 #2 C=C C3 #3 C=C C4 #4 CR C5 #5 CR4R C6 #6 CE4R C7 #7 C=ON C8 #8 C=C S9 #9 S=O C10 #10 C=C C11 #11 C=C N12 #12 NC=O C13 #13 C=ON O14 #14 O=CN C15 #15 CR O16 #16 O=S C17 #17 CR C18 #18 CR O19 #19 OC=O C20 #20 COO O21 #21 O=CO C22 #22 CR O23 #23 O=CN C24 #24 COO O25 #25 O=CO O26 #26 OC=O C27 #27 CR C28 #28 CB C29 #29 CB C30 #30 CB C31 #31 CB C32 #32 CB C33 #33 CB N34 #34 NO2 O35 #35 O2N O36 #36 O2N H1 #37 HC H2 #38 HC H3 #39 HC H4 #40 HC H5 #41 HC H6 #42 HNCO H7 #43 HC H8 #44 HC H9 #45 HC H10 #46 HC H11 #47 HC H12 #48 HC H13 #49 HC H14 #50 HC H15 #51 HC H16 #52 HC H17 #53 HC H18 #54 HC H19 #55 HC H20 #56 HC H21 #57 HC H22 #58 HC H23 #59 HC # char N1 #1 -0.394 C2 #2 0.123 C3 #3 -0.082 C4 #4 0.138 C5 #5 0.363 C6 #6 -0.240 C7 #7 0.701 C8 #8 -0.245 S9 #9 0.388 C10 #10 -0.094 C11 #11 -0.041 N12 #12 -0.539 C13 #13 0.569 O14 #14 -0.570 C15 #15 0.061 O16 #16 -0.500 C17 #17 0.138 C18 #18 0.418 O19 #19 -0.430 C20 #20 0.659 O21 #21 -0.570 C22 #22 0.061 O23 #23 -0.570 C24 #24 0.706 O25 #25 -0.570 O26 #26 -0.430 C27 #27 0.423 C28 #28 -0.143 C29 #29 -0.150 C30 #30 -0.150 C31 #31 0.133 C32 #32 -0.150 C33 #33 -0.150 N34 #34 0.907 O35 #35 -0.520 O36 #36 -0.520 H1 #37 0.000 H2 #38 0.000 H3 #39 0.000 H4 #40 0.150 H5 #41 0.150 H6 #42 0.370 H7 #43 0.000 H8 #44 0.000 H9 #45 0.000 H10 #46 0.000 H11 #47 0.000 H12 #48 0.000 H13 #49 0.000 H14 #50 0.000 H15 #51 0.000 H16 #52 0.000 H17 #53 0.000 H18 #54 0.000 H19 #55 0.000 H20 #56 0.150 H21 #57 0.150 H22 #58 0.150 H23 #59 0.150 # fchar N1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 S9 #9 0.000 C10 #10 0.000 C11 #11 0.000 N12 #12 0.000 C13 #13 0.000 O14 #14 0.000 C15 #15 0.000 O16 #16 0.000 C17 #17 0.000 C18 #18 0.000 O19 #19 0.000 C20 #20 0.000 O21 #21 0.000 C22 #22 0.000 O23 #23 0.000 C24 #24 0.000 O25 #25 0.000 O26 #26 0.000 C27 #27 0.000 C28 #28 0.000 C29 #29 0.000 C30 #30 0.000 C31 #31 0.000 C32 #32 0.000 C33 #33 0.000 N34 #34 0.000 O35 #35 0.000 O36 #36 0.000 H1 #37 0.000 H2 #38 0.000 H3 #39 0.000 H4 #40 0.000 H5 #41 0.000 H6 #42 0.000 H7 #43 0.000 H8 #44 0.000 H9 #45 0.000 H10 #46 0.000 H11 #47 0.000 H12 #48 0.000 H13 #49 0.000 H14 #50 0.000 H15 #51 0.000 H16 #52 0.000 H17 #53 0.000 H18 #54 0.000 H19 #55 0.000 H20 #56 0.000 H21 #57 0.000 H22 #58 0.000 H23 #59 0.000 model BEWKUJ04 RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty S1 #1 18 O1 #2 32 O2 #3 32 N1 #4 62 N2 #5 40 N3 #6 58 C1 #7 37 C2 #8 37 C3 #9 37 C4 #10 37 C5 #11 37 C6 #12 37 C7 #13 37 C8 #14 37 C9 #15 37 C10 #16 37 C11 #17 37 H1 #18 5 H2 #19 5 H3 #20 5 H4 #21 5 H5 #22 28 H6 #23 28 H7 #24 5 H8 #25 5 H9 #26 5 H10 #27 5 H11 #28 36 # symb S1 #1 SO2N O1 #2 O2S O2 #3 O2S N1 #4 NM N2 #5 NC=C N3 #6 NPD+ C1 #7 CB C2 #8 CB C3 #9 CB C4 #10 CB C5 #11 CB C6 #12 CB C7 #13 CB C8 #14 CB C9 #15 CB C10 #16 CB C11 #17 CB H1 #18 HC H2 #19 HC H3 #20 HC H4 #21 HC H5 #22 HNCC H6 #23 HNCC H7 #24 HC H8 #25 HC H9 #26 HC H10 #27 HC H11 #28 HPD+ # char S1 #1 0.849 O1 #2 -0.650 O2 #3 -0.650 N1 #4 -0.288 N2 #5 -0.900 N3 #6 -0.179 C1 #7 -0.009 C2 #8 -0.150 C3 #9 -0.150 C4 #10 0.100 C5 #11 -0.150 C6 #12 -0.150 C7 #13 0.109 C8 #14 -0.150 C9 #15 -0.150 C10 #16 -0.150 C11 #17 0.211 H1 #18 0.150 H2 #19 0.150 H3 #20 0.150 H4 #21 0.150 H5 #22 0.400 H6 #23 0.400 H7 #24 0.150 H8 #25 0.150 H9 #26 0.150 H10 #27 0.150 H11 #28 0.457 # fchar S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 N1 #4 -1.000 N2 #5 0.000 N3 #6 1.000 C1 #7 0.000 C2 #8 0.000 C3 #9 0.000 C4 #10 0.000 C5 #11 0.000 C6 #12 0.000 C7 #13 0.000 C8 #14 0.000 C9 #15 0.000 C10 #16 0.000 C11 #17 0.000 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000 H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000 H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 H11 #28 0.000 model BIHKEI01 RING 1 HAS 2 SUBRINGS PI PAIR ON O OR S 2 SUBRING 1 has 2 PI electrons SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC EXOCYCLIC MULT BOND 9 8 EXOCYCLIC MULT BOND 12 5 # ty O1 #1 35 O2 #2 6 O3 #3 6 N1 #4 58 C1 #5 37 C2 #6 37 C3 #7 1 C4 #8 37 C5 #9 37 C6 #10 1 C7 #11 1 C8 #12 37 H23 #13 21 H3 #14 36 H131 #15 5 H132 #16 5 H133 #17 5 H14 #18 5 H161 #19 5 H162 #20 5 H17 #21 5 # symb O1 #1 OM2 O2 #2 OR O3 #3 OR N1 #4 NPD+ C1 #5 CB C2 #6 CB C3 #7 CR C4 #8 CB C5 #9 CB C6 #10 CR C7 #11 CR C8 #12 CB H23 #13 HOR H3 #14 HPD+ H131 #15 HC H132 #16 HC H133 #17 HC H14 #18 HC H161 #19 HC H162 #20 HC H17 #21 HC # char O1 #1 -0.829 O2 #2 -0.560 O3 #3 -0.680 N1 #4 -0.179 C1 #5 -0.171 C2 #6 0.217 C3 #7 0.143 C4 #8 0.211 C5 #9 -0.143 C6 #10 0.423 C7 #11 0.704 C8 #12 -0.143 H23 #13 0.400 H3 #14 0.457 H131 #15 0.000 H132 #16 0.000 H133 #17 0.000 H14 #18 0.150 H161 #19 0.000 H162 #20 0.000 H17 #21 0.000 # fchar O1 #1 -1.000 O2 #2 0.000 O3 #3 0.000 N1 #4 1.000 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000 H23 #13 0.000 H3 #14 0.000 H131 #15 0.000 H132 #16 0.000 H133 #17 0.000 H14 #18 0.000 H161 #19 0.000 H162 #20 0.000 H17 #21 0.000 model BIPDEJ02 RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 1 PI PAIR ON SP2-N 4 SUBRING 1 has 6 PI electrons RING 2 HAS 1 SUBRINGS PI PAIR ON O OR S 14 SUBRING 1 has 2 PI electrons # ty N1 #1 10 C1 #2 3 O1 #3 7 N2 #4 10 C2 #5 3 O2 #6 7 C3 #7 2 F1 #8 11 C4 #9 2 C5 #10 1 C6 #11 1 C7 #12 1 C8 #13 1 O3 #14 6 H2 #15 28 H4 #16 5 H5 #17 5 H61 #18 5 H62 #19 5 H71 #20 5 H72 #21 5 H81 #22 5 H82 #23 5 # symb N1 #1 NC=O C1 #2 CONN O1 #3 O=CN N2 #4 NC=O C2 #5 C=ON O2 #6 O=CN C3 #7 C=C F1 #8 F C4 #9 C=C C5 #10 CR C6 #11 CR C7 #12 CR C8 #13 CR O3 #14 OR H2 #15 HNCO H4 #16 HC H5 #17 HC H61 #18 HC H62 #19 HC H71 #20 HC H72 #21 HC H81 #22 HC H82 #23 HC # char N1 #1 -0.469 C1 #2 0.690 O1 #3 -0.570 N2 #4 -0.490 C2 #5 0.616 O2 #6 -0.570 C3 #7 0.164 F1 #8 -0.149 C4 #9 -0.041 C5 #10 0.580 C6 #11 0.000 C7 #12 0.000 C8 #13 0.280 O3 #14 -0.560 H2 #15 0.370 H4 #16 0.150 H5 #17 0.000 H61 #18 0.000 H62 #19 0.000 H71 #20 0.000 H72 #21 0.000 H81 #22 0.000 H82 #23 0.000 # fchar N1 #1 0.000 C1 #2 0.000 O1 #3 0.000 N2 #4 0.000 C2 #5 0.000 O2 #6 0.000 C3 #7 0.000 F1 #8 0.000 C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 C7 #12 0.000 C8 #13 0.000 O3 #14 0.000 H2 #15 0.000 H4 #16 0.000 H5 #17 0.000 H61 #18 0.000 H62 #19 0.000 H71 #20 0.000 H72 #21 0.000 H81 #22 0.000 H82 #23 0.000 model BIPJUF10 RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty C1 #1 37 C2 #2 37 C3 #3 37 C4 #4 37 C5 #5 37 C6 #6 37 C7 #7 3 O1 #8 6 O2 #9 7 N1 #10 45 O3 #11 32 O4 #12 32 N2 #13 45 O5 #14 32 O6 #15 32 H1 #16 24 H31 #17 5 H51 #18 5 H61 #19 5 # symb C1 #1 CB C2 #2 CB C3 #3 CB C4 #4 CB C5 #5 CB C6 #6 CB C7 #7 COO O1 #8 OC=O O2 #9 O=CO N1 #10 NO2 O3 #11 O2N O4 #12 O2N N2 #13 NO2 O5 #14 O2N O6 #15 O2N H1 #16 HOCO H31 #17 HC H51 #18 HC H61 #19 HC # char C1 #1 0.086 C2 #2 0.133 C3 #3 -0.150 C4 #4 0.133 C5 #5 -0.150 C6 #6 -0.150 C7 #7 0.634 O1 #8 -0.650 O2 #9 -0.570 N1 #10 0.907 O3 #11 -0.520 O4 #12 -0.520 N2 #13 0.907 O5 #14 -0.520 O6 #15 -0.520 H1 #16 0.500 H31 #17 0.150 H51 #18 0.150 H61 #19 0.150 # fchar C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 O1 #8 0.000 O2 #9 0.000 N1 #10 0.000 O3 #11 0.000 O4 #12 0.000 N2 #13 0.000 O5 #14 0.000 O6 #15 0.000 H1 #16 0.000 H31 #17 0.000 H51 #18 0.000 H61 #19 0.000 model BIPYCL01 RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty N1 #1 58 C1 #2 37 C2 #3 37 C3 #4 37 C4 #5 37 C5 #6 37 N2 #7 58 C6 #8 37 C7 #9 37 C8 #10 37 C9 #11 37 C10 #12 37 H1 #13 36 H2 #14 5 H3 #15 5 H4 #16 5 H5 #17 5 H6 #18 36 H7 #19 5 H8 #20 5 H9 #21 5 H10 #22 5 # symb N1 #1 NPD+ C1 #2 CB C2 #3 CB C3 #4 CB C4 #5 CB C5 #6 CB N2 #7 NPD+ C6 #8 CB C7 #9 CB C8 #10 CB C9 #11 CB C10 #12 CB H1 #13 HPD+ H2 #14 HC H3 #15 HC H4 #16 HC H5 #17 HC H6 #18 HPD+ H7 #19 HC H8 #20 HC H9 #21 HC H10 #22 HC # char N1 #1 -0.179 C1 #2 0.361 C2 #3 -0.150 C3 #4 -0.150 C4 #5 -0.150 C5 #6 0.211 N2 #7 -0.179 C6 #8 0.361 C7 #9 -0.150 C8 #10 -0.150 C9 #11 -0.150 C10 #12 0.211 H1 #13 0.457 H2 #14 0.150 H3 #15 0.150 H4 #16 0.150 H5 #17 0.150 H6 #18 0.457 H7 #19 0.150 H8 #20 0.150 H9 #21 0.150 H10 #22 0.150 # fchar N1 #1 1.000 C1 #2 0.000 C2 #3 0.000 C3 #4 0.000 C4 #5 0.000 C5 #6 0.000 N2 #7 1.000 C6 #8 0.000 C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 C10 #12 0.000 H1 #13 0.000 H2 #14 0.000 H3 #15 0.000 H4 #16 0.000 H5 #17 0.000 H6 #18 0.000 H7 #19 0.000 H8 #20 0.000 H9 #21 0.000 H10 #22 0.000 model BITNAT10 RING 1 HAS 2 SUBRINGS SUBRING 1 has 6 PI electrons PI PAIR ON O OR S 9 SUBRING 2 has 4 PI electrons SUBRING 1 IS AROMATIC EXOCYCLIC MULT BOND 1 2 EXOCYCLIC MULT BOND 6 5 SUBRING 2 ALSO RECOGNIZED AS AROMATIC RING 2 HAS 1 SUBRINGS PI PAIR ON SP2-N 10 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty C1 #1 63 C2 #2 37 C3 #3 37 C4 #4 37 C5 #5 37 C6 #6 64 N1 #7 66 C7 #8 63 S1 #9 44 N2 #10 39 C8 #11 63 C9 #12 64 C10 #13 64 N3 #14 65 C11 #15 1 C12 #16 1 H1 #17 5 H2 #18 5 H3 #19 5 H4 #20 5 H5 #21 5 H6 #22 5 H7 #23 5 H8 #24 5 H9 #25 5 H10 #26 5 H11 #27 5 # symb C1 #1 C5A C2 #2 CB C3 #3 CB C4 #4 CB C5 #5 CB C6 #6 C5B N1 #7 N5B C7 #8 C5A S1 #9 STHI N2 #10 NPYL C8 #11 C5A C9 #12 C5B C10 #13 C5B N3 #14 N5A C11 #15 CR C12 #16 CR H1 #17 HC H2 #18 HC H3 #19 HC H4 #20 HC H5 #21 HC H6 #22 HC H7 #23 HC H8 #24 HC H9 #25 HC H10 #26 HC H11 #27 HC # char C1 #1 0.040 C2 #2 -0.150 C3 #3 -0.150 C4 #4 -0.150 C5 #5 -0.150 C6 #6 0.227 N1 #7 -0.565 C7 #8 0.302 S1 #9 -0.080 N2 #10 0.646 C8 #11 -0.332 C9 #12 -0.150 C10 #13 0.108 N3 #14 -0.707 C11 #15 0.181 C12 #16 0.180 H1 #17 0.150 H2 #18 0.150 H3 #19 0.150 H4 #20 0.150 H5 #21 0.150 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 H10 #26 0.000 H11 #27 0.000 # fchar C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 N1 #7 0.000 C7 #8 0.000 S1 #9 0.000 N2 #10 0.000 C8 #11 0.000 C9 #12 0.000 C10 #13 0.000 N3 #14 0.000 C11 #15 0.000 C12 #16 0.000 H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000 H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 H10 #26 0.000 H11 #27 0.000 model BIYBIU10 RING 1 HAS 3 SUBRINGS SUBRING 1 has 6 PI electrons PI PAIR ON O OR S 12 PI PAIR ON SP2-N 11 SUBRING 2 has 8 PI electrons SUBRING 3 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 3 IS AROMATIC # ty C23 #1 37 C24 #2 37 C25 #3 37 C26 #4 37 C27 #5 37 C28 #6 37 C29 #7 37 C30 #8 37 C31 #9 37 C32 #10 37 N1 #11 40 S1 #12 15 C21 #13 37 C22 #14 37 H25 #15 5 H26 #16 5 H27 #17 5 H29 #18 5 H30 #19 5 H31 #20 5 H10 #21 28 H1 #22 5 H2 #23 5 # symb C23 #1 CB C24 #2 CB C25 #3 CB C26 #4 CB C27 #5 CB C28 #6 CB C29 #7 CB C30 #8 CB C31 #9 CB C32 #10 CB N1 #11 NC=C S1 #12 S C21 #13 CB C22 #14 CB H25 #15 HC H26 #16 HC H27 #17 HC H29 #18 HC H30 #19 HC H31 #20 HC H10 #21 HNCC H1 #22 HC H2 #23 HC # char C23 #1 0.100 C24 #2 0.102 C25 #3 -0.150 C26 #4 -0.150 C27 #5 -0.150 C28 #6 -0.150 C29 #7 -0.150 C30 #8 -0.150 C31 #9 -0.150 C32 #10 -0.150 N1 #11 -0.600 S1 #12 -0.203 C21 #13 0.102 C22 #14 0.100 H25 #15 0.150 H26 #16 0.150 H27 #17 0.150 H29 #18 0.150 H30 #19 0.150 H31 #20 0.150 H10 #21 0.400 H1 #22 0.150 H2 #23 0.150 # fchar C23 #1 0.000 C24 #2 0.000 C25 #3 0.000 C26 #4 0.000 C27 #5 0.000 C28 #6 0.000 C29 #7 0.000 C30 #8 0.000 C31 #9 0.000 C32 #10 0.000 N1 #11 0.000 S1 #12 0.000 C21 #13 0.000 C22 #14 0.000 H25 #15 0.000 H26 #16 0.000 H27 #17 0.000 H29 #18 0.000 H30 #19 0.000 H31 #20 0.000 H10 #21 0.000 H1 #22 0.000 H2 #23 0.000 model BODKOU 2 Subject-molecule DOMAINS found DOMAIN 1 contains atoms 1 to 16 DOMAIN 2 contains atoms 17 to 37 RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 4 PI PAIR ON SP2-N 6 SUBRING 1 has 6 PI electrons RING 2 HAS 1 SUBRINGS PI PAIR ON O OR S 19 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty C10 #1 1 S11 #2 15 C12 #3 3 S13 #4 15 C14 #5 1 N15 #6 8 N16 #7 9 C17 #8 1 H8 #9 5 H9 #10 5 H10 #11 5 H13 #12 5 H14 #13 5 H15 #14 5 H1 #15 5 H2 #16 23 N26 #17 66 C27 #18 63 S28 #19 44 C29 #20 63 N30 #21 40 N18 #22 10 C19 #23 3 O20 #24 7 C21 #25 3 N22 #26 9 O23 #27 6 H16 #28 28 H17 #29 28 H18 #30 5 H19 #31 5 H20 #32 5 H24 #33 28 H25 #34 28 C24 #35 1 C25 #36 64 H3 #37 5 # symb C10 #1 CR S11 #2 S C12 #3 C=N S13 #4 S C14 #5 CR N15 #6 NR N16 #7 N=C C17 #8 CR H8 #9 HC H9 #10 HC H10 #11 HC H13 #12 HC H14 #13 HC H15 #14 HC H1 #15 HC H2 #16 HNR N26 #17 N5B C27 #18 C5A S28 #19 STHI C29 #20 C5A N30 #21 NC=N N18 #22 NC=O C19 #23 C=ON O20 #24 O=CN C21 #25 C=N N22 #26 N=C O23 #27 OR H16 #28 HNCO H17 #29 HNCO H18 #30 HC H19 #31 HC H20 #32 HC H24 #33 HNCN H25 #34 HNCN C24 #35 CR C25 #36 C5B H3 #37 HC # char C10 #1 0.230 S11 #2 -0.371 C12 #3 0.732 S13 #4 -0.371 C14 #5 0.500 N15 #6 -0.577 N16 #7 -0.503 C17 #8 0.000 H8 #9 0.000 H9 #10 0.000 H10 #11 0.000 H13 #12 0.000 H14 #13 0.000 H15 #14 0.000 H1 #15 0.000 H2 #16 0.360 N26 #17 -0.565 C27 #18 0.462 S28 #19 -0.080 C29 #20 -0.110 N30 #21 -0.884 N18 #22 -0.800 C19 #23 0.630 O20 #24 -0.570 C21 #25 0.536 N22 #26 -0.513 O23 #27 -0.217 H16 #28 0.370 H17 #29 0.370 H18 #30 0.000 H19 #31 0.000 H20 #32 0.000 H24 #33 0.400 H25 #34 0.400 C24 #35 0.280 C25 #36 0.141 H3 #37 0.150 # fchar C10 #1 0.000 S11 #2 0.000 C12 #3 0.000 S13 #4 0.000 C14 #5 0.000 N15 #6 0.000 N16 #7 0.000 C17 #8 0.000 H8 #9 0.000 H9 #10 0.000 H10 #11 0.000 H13 #12 0.000 H14 #13 0.000 H15 #14 0.000 H1 #15 0.000 H2 #16 0.000 N26 #17 0.000 C27 #18 0.000 S28 #19 0.000 C29 #20 0.000 N30 #21 0.000 N18 #22 0.000 C19 #23 0.000 O20 #24 0.000 C21 #25 0.000 N22 #26 0.000 O23 #27 0.000 H16 #28 0.000 H17 #29 0.000 H18 #30 0.000 H19 #31 0.000 H20 #32 0.000 H24 #33 0.000 H25 #34 0.000 C24 #35 0.000 C25 #36 0.000 H3 #37 0.000 model BSALAP01 RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty BR1 #1 13 O1 #2 6 N1 #3 9 N2 #4 38 C1 #5 37 C2 #6 37 C3 #7 37 C4 #8 37 C5 #9 37 C6 #10 37 C7 #11 3 C8 #12 37 C9 #13 37 C10 #14 37 C11 #15 37 C12 #16 37 H1 #17 29 H2 #18 5 H3 #19 5 H4 #20 5 H5 #21 5 H6 #22 5 H7 #23 5 H8 #24 5 H9 #25 5 # symb BR1 #1 BR O1 #2 OC=C N1 #3 N=C N2 #4 NPYD C1 #5 CB C2 #6 CB C3 #7 CB C4 #8 CB C5 #9 CB C6 #10 CB C7 #11 C=N C8 #12 CB C9 #13 CB C10 #14 CB C11 #15 CB C12 #16 CB H1 #17 HOCC H2 #18 HC H3 #19 HC H4 #20 HC H5 #21 HC H6 #22 HC H7 #23 HC H8 #24 HC H9 #25 HC # char BR1 #1 -0.111 O1 #2 -0.532 N1 #3 -0.629 N2 #4 -0.620 C1 #5 -0.150 C2 #6 0.111 C3 #7 -0.150 C4 #8 -0.150 C5 #9 0.083 C6 #10 0.086 C7 #11 0.304 C8 #12 0.489 C9 #13 -0.150 C10 #14 -0.150 C11 #15 -0.150 C12 #16 0.160 H1 #17 0.450 H2 #18 0.150 H3 #19 0.150 H4 #20 0.150 H5 #21 0.060 H6 #22 0.150 H7 #23 0.150 H8 #24 0.150 H9 #25 0.150 # fchar BR1 #1 0.000 O1 #2 0.000 N1 #3 0.000 N2 #4 0.000 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000 C9 #13 0.000 C10 #14 0.000 C11 #15 0.000 C12 #16 0.000 H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000 H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 model BUPSLB10 # ty P1 #1 25 S1 #2 72 C1 #3 1 C2 #4 1 C3 #5 1 C4 #6 1 C5 #7 1 H1 #8 5 H2 #9 5 H3 #10 5 H4 #11 5 H5 #12 5 H6 #13 5 H7 #14 5 H8 #15 5 H9 #16 5 H10 #17 5 H11 #18 5 H12 #19 5 P1A #20 25 S1A #21 72 C1A #22 1 C5A #23 1 C2A #24 1 C3A #25 1 C4A #26 1 H10A #27 5 H11A #28 5 H12A #29 5 H1A #30 5 H2A #31 5 H3A #32 5 H4A #33 5 H5A #34 5 H6A #35 5 H7A #36 5 H8A #37 5 H9A #38 5 # symb P1 #1 PTET S1 #2 S-P C1 #3 CR C2 #4 CR C3 #5 CR C4 #6 CR C5 #7 CR H1 #8 HC H2 #9 HC H3 #10 HC H4 #11 HC H5 #12 HC H6 #13 HC H7 #14 HC H8 #15 HC H9 #16 HC H10 #17 HC H11 #18 HC H12 #19 HC P1A #20 PTET S1A #21 S-P C1A #22 CR C5A #23 CR C2A #24 CR C3A #25 CR C4A #26 CR H10A #27 HC H11A #28 HC H12A #29 HC H1A #30 HC H2A #31 HC H3A #32 HC H4A #33 HC H5A #34 HC H6A #35 HC H7A #36 HC H8A #37 HC H9A #38 HC # char P1 #1 0.677 S1 #2 -0.677 C1 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 H1 #8 0.000 H2 #9 0.000 H3 #10 0.000 H4 #11 0.000 H5 #12 0.000 H6 #13 0.000 H7 #14 0.000 H8 #15 0.000 H9 #16 0.000 H10 #17 0.000 H11 #18 0.000 H12 #19 0.000 P1A #20 0.677 S1A #21 -0.677 C1A #22 0.000 C5A #23 0.000 C2A #24 0.000 C3A #25 0.000 C4A #26 0.000 H10A #27 0.000 H11A #28 0.000 H12A #29 0.000 H1A #30 0.000 H2A #31 0.000 H3A #32 0.000 H4A #33 0.000 H5A #34 0.000 H6A #35 0.000 H7A #36 0.000 H8A #37 0.000 H9A #38 0.000 # fchar P1 #1 0.000 S1 #2 0.000 C1 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 H1 #8 0.000 H2 #9 0.000 H3 #10 0.000 H4 #11 0.000 H5 #12 0.000 H6 #13 0.000 H7 #14 0.000 H8 #15 0.000 H9 #16 0.000 H10 #17 0.000 H11 #18 0.000 H12 #19 0.000 P1A #20 0.000 S1A #21 0.000 C1A #22 0.000 C5A #23 0.000 C2A #24 0.000 C3A #25 0.000 C4A #26 0.000 H10A #27 0.000 H11A #28 0.000 H12A #29 0.000 H1A #30 0.000 H2A #31 0.000 H3A #32 0.000 H4A #33 0.000 H5A #34 0.000 H6A #35 0.000 H7A #36 0.000 H8A #37 0.000 H9A #38 0.000 model BUPSLD10 # ty P1 #1 25 P2 #2 25 S1 #3 72 S2 #4 72 S3 #5 15 C11 #6 1 C12 #7 1 C13 #8 1 C14 #9 1 C15 #10 1 C21 #11 1 C22 #12 1 C23 #13 1 C24 #14 1 C25 #15 1 H121 #16 5 H122 #17 5 H123 #18 5 H131 #19 5 H132 #20 5 H133 #21 5 H141 #22 5 H142 #23 5 H143 #24 5 H151 #25 5 H152 #26 5 H153 #27 5 H221 #28 5 H222 #29 5 H223 #30 5 H231 #31 5 H232 #32 5 H233 #33 5 H241 #34 5 H242 #35 5 H243 #36 5 H251 #37 5 H252 #38 5 H253 #39 5 # symb P1 #1 PTET P2 #2 PTET S1 #3 S-P S2 #4 S-P S3 #5 S C11 #6 CR C12 #7 CR C13 #8 CR C14 #9 CR C15 #10 CR C21 #11 CR C22 #12 CR C23 #13 CR C24 #14 CR C25 #15 CR H121 #16 HC H122 #17 HC H123 #18 HC H131 #19 HC H132 #20 HC H133 #21 HC H141 #22 HC H142 #23 HC H143 #24 HC H151 #25 HC H152 #26 HC H153 #27 HC H221 #28 HC H222 #29 HC H223 #30 HC H231 #31 HC H232 #32 HC H233 #33 HC H241 #34 HC H242 #35 HC H243 #36 HC H251 #37 HC H252 #38 HC H253 #39 HC # char P1 #1 0.925 P2 #2 0.925 S1 #3 -0.677 S2 #4 -0.677 S3 #5 -0.496 C11 #6 0.000 C12 #7 0.000 C13 #8 0.000 C14 #9 0.000 C15 #10 0.000 C21 #11 0.000 C22 #12 0.000 C23 #13 0.000 C24 #14 0.000 C25 #15 0.000 H121 #16 0.000 H122 #17 0.000 H123 #18 0.000 H131 #19 0.000 H132 #20 0.000 H133 #21 0.000 H141 #22 0.000 H142 #23 0.000 H143 #24 0.000 H151 #25 0.000 H152 #26 0.000 H153 #27 0.000 H221 #28 0.000 H222 #29 0.000 H223 #30 0.000 H231 #31 0.000 H232 #32 0.000 H233 #33 0.000 H241 #34 0.000 H242 #35 0.000 H243 #36 0.000 H251 #37 0.000 H252 #38 0.000 H253 #39 0.000 # fchar P1 #1 0.000 P2 #2 0.000 S1 #3 0.000 S2 #4 0.000 S3 #5 0.000 C11 #6 0.000 C12 #7 0.000 C13 #8 0.000 C14 #9 0.000 C15 #10 0.000 C21 #11 0.000 C22 #12 0.000 C23 #13 0.000 C24 #14 0.000 C25 #15 0.000 H121 #16 0.000 H122 #17 0.000 H123 #18 0.000 H131 #19 0.000 H132 #20 0.000 H133 #21 0.000 H141 #22 0.000 H142 #23 0.000 H143 #24 0.000 H151 #25 0.000 H152 #26 0.000 H153 #27 0.000 H221 #28 0.000 H222 #29 0.000 H223 #30 0.000 H231 #31 0.000 H232 #32 0.000 H233 #33 0.000 H241 #34 0.000 H242 #35 0.000 H243 #36 0.000 H251 #37 0.000 H252 #38 0.000 H253 #39 0.000 model BUYTIY10 RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 4 SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 4 PI PAIR ON SP2-N 5 SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS PI PAIR ON O OR S 19 SUBRING 1 has 2 PI electrons # ty N1 #1 66 C2 #2 64 C3 #3 63 N4 #4 39 N5 #5 40 C6 #6 2 C7 #7 2 C8 #8 63 C9 #9 4 N9 #10 42 C1_ #11 1 C2_ #12 1 O2_ #13 6 C3_ #14 1 O3_ #15 6 C4_ #16 1 C5_ #17 1 O5_ #18 6 O1_ #19 6 H2 #20 5 H3 #21 5 H6 #22 5 H1_ #23 5 H2_ #24 5 H21 #25 21 H3_ #26 5 H31 #27 21 H4_ #28 5 H51_ #29 5 H52_ #30 5 H5_ #31 21 # symb N1 #1 N5B C2 #2 C5B C3 #3 C5A N4 #4 NPYL N5 #5 NC=C C6 #6 C=C C7 #7 C=C C8 #8 C5A C9 #9 CSP N9 #10 NSP C1_ #11 CR C2_ #12 CR O2_ #13 OR C3_ #14 CR O3_ #15 OR C4_ #16 CR C5_ #17 CR O5_ #18 OR O1_ #19 OR H2 #20 HC H3 #21 HC H6 #22 HC H1_ #23 HC H2_ #24 HC H21 #25 HOR H3_ #26 HC H31 #27 HOR H4_ #28 HC H51_ #29 HC H52_ #30 HC H5_ #31 HOR # char N1 #1 -0.565 C2 #2 0.077 C3 #3 -0.302 N4 #4 0.463 N5 #5 -0.629 C6 #6 -0.050 C7 #7 0.110 C8 #8 0.142 C9 #9 0.492 N9 #10 -0.557 C1_ #11 0.649 C2_ #12 0.280 O2_ #13 -0.680 C3_ #14 0.280 O3_ #15 -0.680 C4_ #16 0.280 C5_ #17 0.280 O5_ #18 -0.680 O1_ #19 -0.560 H2 #20 0.150 H3 #21 0.150 H6 #22 0.150 H1_ #23 0.000 H2_ #24 0.000 H21 #25 0.400 H3_ #26 0.000 H31 #27 0.400 H4_ #28 0.000 H51_ #29 0.000 H52_ #30 0.000 H5_ #31 0.400 # fchar N1 #1 0.000 C2 #2 0.000 C3 #3 0.000 N4 #4 0.000 N5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 N9 #10 0.000 C1_ #11 0.000 C2_ #12 0.000 O2_ #13 0.000 C3_ #14 0.000 O3_ #15 0.000 C4_ #16 0.000 C5_ #17 0.000 O5_ #18 0.000 O1_ #19 0.000 H2 #20 0.000 H3 #21 0.000 H6 #22 0.000 H1_ #23 0.000 H2_ #24 0.000 H21 #25 0.000 H3_ #26 0.000 H31 #27 0.000 H4_ #28 0.000 H51_ #29 0.000 H52_ #30 0.000 H5_ #31 0.000 model BUYTOE10 RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 1 PI PAIR ON SP2-N 4 SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 4 SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC RING 2 HAS 1 SUBRINGS PI PAIR ON O OR S 19 SUBRING 1 has 2 PI electrons # ty N1 #1 40 C2 #2 2 C3 #3 2 N4 #4 39 N5 #5 65 C6 #6 64 C7 #7 64 C8 #8 63 C9 #9 4 N9 #10 42 C1_ #11 1 C2_ #12 1 O2_ #13 6 C3_ #14 1 O3_ #15 6 C4_ #16 1 C5_ #17 1 O5_ #18 6 O1_ #19 6 H2 #20 5 H3 #21 5 H6 #22 5 H1_ #23 5 H2_ #24 5 H21 #25 21 H3_ #26 5 H31 #27 21 H4_ #28 5 H51_ #29 5 H52_ #30 5 H5_ #31 21 # symb N1 #1 NC=C C2 #2 C=C C3 #3 C=C N4 #4 NPYL N5 #5 N5A C6 #6 C5B C7 #7 C5B C8 #8 C5A C9 #9 CSP N9 #10 NSP C1_ #11 CR C2_ #12 CR O2_ #13 OR C3_ #14 CR O3_ #15 OR C4_ #16 CR C5_ #17 CR O5_ #18 OR O1_ #19 OR H2 #20 HC H3 #21 HC H6 #22 HC H1_ #23 HC H2_ #24 HC H21 #25 HOR H3_ #26 HC H31 #27 HOR H4_ #28 HC H51_ #29 HC H52_ #30 HC H5_ #31 HOR # char N1 #1 -0.553 C2 #2 -0.050 C3 #3 -0.181 N4 #4 0.601 N5 #5 -0.707 C6 #6 0.139 C7 #7 0.019 C8 #8 -0.068 C9 #9 0.538 N9 #10 -0.557 C1_ #11 0.649 C2_ #12 0.280 O2_ #13 -0.680 C3_ #14 0.280 O3_ #15 -0.680 C4_ #16 0.280 C5_ #17 0.280 O5_ #18 -0.680 O1_ #19 -0.560 H2 #20 0.150 H3 #21 0.150 H6 #22 0.150 H1_ #23 0.000 H2_ #24 0.000 H21 #25 0.400 H3_ #26 0.000 H31 #27 0.400 H4_ #28 0.000 H51_ #29 0.000 H52_ #30 0.000 H5_ #31 0.400 # fchar N1 #1 0.000 C2 #2 0.000 C3 #3 0.000 N4 #4 0.000 N5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 N9 #10 0.000 C1_ #11 0.000 C2_ #12 0.000 O2_ #13 0.000 C3_ #14 0.000 O3_ #15 0.000 C4_ #16 0.000 C5_ #17 0.000 O5_ #18 0.000 O1_ #19 0.000 H2 #20 0.000 H3 #21 0.000 H6 #22 0.000 H1_ #23 0.000 H2_ #24 0.000 H21 #25 0.000 H3_ #26 0.000 H31 #27 0.000 H4_ #28 0.000 H51_ #29 0.000 H52_ #30 0.000 H5_ #31 0.000 model BUYXEY10 # ty O1 #1 7 C1 #2 3 N1 #3 10 C2 #4 1 C3 #5 3 O2 #6 7 C4 #7 1 C5 #8 1 S1 #9 15 C6 #10 1 N2 #11 10 C7 #12 1 C8 #13 1 C9 #14 1 C10 #15 1 C11 #16 3 O3 #17 6 O4 #18 7 H1 #19 5 H2 #20 5 H3 #21 5 H4 #22 24 H5 #23 5 H6 #24 5 H7 #25 28 H8 #26 5 H9 #27 5 H10 #28 28 H11 #29 5 H12 #30 5 H13 #31 5 H14 #32 5 H15 #33 5 H16 #34 5 H17 #35 5 H18 #36 5 H19 #37 5 H20 #38 5 # symb O1 #1 O=CN C1 #2 C=ON N1 #3 NC=O C2 #4 CR C3 #5 C=ON O2 #6 O=CN C4 #7 CR C5 #8 CR S1 #9 S C6 #10 CR N2 #11 NC=O C7 #12 CR C8 #13 CR C9 #14 CR C10 #15 CR C11 #16 COO O3 #17 OC=O O4 #18 O=CO H1 #19 HC H2 #20 HC H3 #21 HC H4 #22 HOCO H5 #23 HC H6 #24 HC H7 #25 HNCO H8 #26 HC H9 #27 HC H10 #28 HNCO H11 #29 HC H12 #30 HC H13 #31 HC H14 #32 HC H15 #33 HC H16 #34 HC H17 #35 HC H18 #36 HC H19 #37 HC H20 #38 HC # char O1 #1 -0.570 C1 #2 0.570 N1 #3 -0.730 C2 #4 0.361 C3 #5 0.569 O2 #6 -0.570 C4 #7 0.000 C5 #8 0.230 S1 #9 -0.460 C6 #10 0.230 N2 #11 -0.730 C7 #12 0.361 C8 #13 0.000 C9 #14 0.000 C10 #15 0.000 C11 #16 0.659 O3 #17 -0.650 O4 #18 -0.570 H1 #19 0.000 H2 #20 0.000 H3 #21 0.060 H4 #22 0.500 H5 #23 0.000 H6 #24 0.000 H7 #25 0.370 H8 #26 0.000 H9 #27 0.000 H10 #28 0.370 H11 #29 0.000 H12 #30 0.000 H13 #31 0.000 H14 #32 0.000 H15 #33 0.000 H16 #34 0.000 H17 #35 0.000 H18 #36 0.000 H19 #37 0.000 H20 #38 0.000 # fchar O1 #1 0.000 C1 #2 0.000 N1 #3 0.000 C2 #4 0.000 C3 #5 0.000 O2 #6 0.000 C4 #7 0.000 C5 #8 0.000 S1 #9 0.000 C6 #10 0.000 N2 #11 0.000 C7 #12 0.000 C8 #13 0.000 C9 #14 0.000 C10 #15 0.000 C11 #16 0.000 O3 #17 0.000 O4 #18 0.000 H1 #19 0.000 H2 #20 0.000 H3 #21 0.000 H4 #22 0.000 H5 #23 0.000 H6 #24 0.000 H7 #25 0.000 H8 #26 0.000 H9 #27 0.000 H10 #28 0.000 H11 #29 0.000 H12 #30 0.000 H13 #31 0.000 H14 #32 0.000 H15 #33 0.000 H16 #34 0.000 H17 #35 0.000 H18 #36 0.000 H19 #37 0.000 H20 #38 0.000 model BYITOT02 RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 1 PI PAIR ON O OR S 2 PI PAIR ON SP2-N 4 SUBRING 1 has 6 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty O1 #1 6 S2 #2 15 C3 #3 3 N4 #4 40 C5 #5 1 C6 #6 1 N7 #7 9 C8 #8 3 O9 #9 7 C10 #10 37 C11 #11 37 C12 #12 37 C13 #13 37 C14 #14 37 C15 #15 37 C16 #16 1 H51 #17 5 H52 #18 5 H61 #19 5 H62 #20 5 H11 #21 5 H12 #22 5 H13 #23 5 H14 #24 5 H15 #25 5 H161 #26 5 H162 #27 5 H163 #28 5 # symb O1 #1 -OS S2 #2 S C3 #3 C=N N4 #4 NC=N C5 #5 CR C6 #6 CR N7 #7 N=C C8 #8 C=ON O9 #9 O=CN C10 #10 CB C11 #11 CB C12 #12 CB C13 #13 CB C14 #14 CB C15 #15 CB C16 #16 CR H51 #17 HC H52 #18 HC H61 #19 HC H62 #20 HC H11 #21 HC H12 #22 HC H13 #23 HC H14 #24 HC H15 #25 HC H161 #26 HC H162 #27 HC H163 #28 HC # char O1 #1 -0.287 S2 #2 -0.134 C3 #3 0.641 N4 #4 -0.788 C5 #5 0.369 C6 #6 0.280 N7 #7 -0.661 C8 #8 0.695 O9 #9 -0.570 C10 #10 0.086 C11 #11 -0.150 C12 #12 -0.150 C13 #13 -0.150 C14 #14 -0.150 C15 #15 -0.150 C16 #16 0.369 H51 #17 0.000 H52 #18 0.000 H61 #19 0.000 H62 #20 0.000 H11 #21 0.150 H12 #22 0.150 H13 #23 0.150 H14 #24 0.150 H15 #25 0.150 H161 #26 0.000 H162 #27 0.000 H163 #28 0.000 # fchar O1 #1 0.000 S2 #2 0.000 C3 #3 0.000 N4 #4 0.000 C5 #5 0.000 C6 #6 0.000 N7 #7 0.000 C8 #8 0.000 O9 #9 0.000 C10 #10 0.000 C11 #11 0.000 C12 #12 0.000 C13 #13 0.000 C14 #14 0.000 C15 #15 0.000 C16 #16 0.000 H51 #17 0.000 H52 #18 0.000 H61 #19 0.000 H62 #20 0.000 H11 #21 0.000 H12 #22 0.000 H13 #23 0.000 H14 #24 0.000 H15 #25 0.000 H161 #26 0.000 H162 #27 0.000 H163 #28 0.000 model CABWEH10 RING 1 HAS 1 SUBRINGS SUBRING 1 has 2 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty S1 #1 18 C10 #2 37 O1 #3 32 O2 #4 32 C1 #5 1 C2 #6 2 C3 #7 2 C4 #8 1 C5 #9 37 C6 #10 37 C7 #11 37 C8 #12 37 C9 #13 37 H11 #14 5 H12 #15 5 H3 #16 5 H41 #17 5 H42 #18 5 H6 #19 5 H7 #20 5 H8 #21 5 H9 #22 5 H10 #23 5 # symb S1 #1 SO2 C10 #2 CB O1 #3 O2S O2 #4 O2S C1 #5 CR C2 #6 C=C C3 #7 C=C C4 #8 CR C5 #9 CB C6 #10 CB C7 #11 CB C8 #12 CB C9 #13 CB H11 #14 HC H12 #15 HC H3 #16 HC H41 #17 HC H42 #18 HC H6 #19 HC H7 #20 HC H8 #21 HC H9 #22 HC H10 #23 HC # char S1 #1 1.090 C10 #2 -0.150 O1 #3 -0.650 O2 #4 -0.650 C1 #5 0.243 C2 #6 -0.167 C3 #7 -0.288 C4 #8 0.243 C5 #9 0.028 C6 #10 -0.150 C7 #11 -0.150 C8 #12 -0.150 C9 #13 -0.150 H11 #14 0.000 H12 #15 0.000 H3 #16 0.150 H41 #17 0.000 H42 #18 0.000 H6 #19 0.150 H7 #20 0.150 H8 #21 0.150 H9 #22 0.150 H10 #23 0.150 # fchar S1 #1 0.000 C10 #2 0.000 O1 #3 0.000 O2 #4 0.000 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000 C9 #13 0.000 H11 #14 0.000 H12 #15 0.000 H3 #16 0.000 H41 #17 0.000 H42 #18 0.000 H6 #19 0.000 H7 #20 0.000 H8 #21 0.000 H9 #22 0.000 H10 #23 0.000 model CAFORM07 # ty C2 #1 41 O3 #2 32 O4 #3 32 H2 #4 5 # symb C2 #1 CO2M O3 #2 O2CM O4 #3 O2CM H2 #4 HC # char C2 #1 1.020 O3 #2 -0.900 O4 #3 -0.900 H2 #4 -0.220 # fchar C2 #1 0.000 O3 #2 -0.500 O4 #3 -0.500 H2 #4 0.000 model CAGREH10 RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 3 PI PAIR ON O OR S 4 SUBRING 1 has 6 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty S1 #1 18 S2 #2 18 O1 #3 6 O2 #4 6 O3 #5 32 O4 #6 32 O5 #7 32 O6 #8 32 N1 #9 9 C1 #10 3 C2 #11 37 C3 #12 37 C4 #13 37 C5 #14 37 C6 #15 37 C7 #16 37 H3 #17 5 H4 #18 5 H5 #19 5 H6 #20 5 H7 #21 5 # symb S1 #1 SO4 S2 #2 SO3 O1 #3 OSO3 O2 #4 OSO3 O3 #5 O2S O4 #6 O2S O5 #7 O2S O6 #8 O2S N1 #9 N=C C1 #10 C=N C2 #11 CB C3 #12 CB C4 #13 CB C5 #14 CB C6 #15 CB C7 #16 CB H3 #17 HC H4 #18 HC H5 #19 HC H6 #20 HC H7 #21 HC # char S1 #1 1.667 S2 #2 1.672 O1 #3 -0.334 O2 #4 -0.367 O3 #5 -0.650 O4 #6 -0.650 O5 #7 -0.650 O6 #8 -0.650 N1 #9 -0.638 C1 #10 0.514 C2 #11 0.086 C3 #12 -0.150 C4 #13 -0.150 C5 #14 -0.150 C6 #15 -0.150 C7 #16 -0.150 H3 #17 0.150 H4 #18 0.150 H5 #19 0.150 H6 #20 0.150 H7 #21 0.150 # fchar S1 #1 0.000 S2 #2 0.000 O1 #3 0.000 O2 #4 0.000 O3 #5 0.000 O4 #6 0.000 O5 #7 0.000 O6 #8 0.000 N1 #9 0.000 C1 #10 0.000 C2 #11 0.000 C3 #12 0.000 C4 #13 0.000 C5 #14 0.000 C6 #15 0.000 C7 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 model CALXES20 # ty N1 #1 34 C1 #2 1 C2 #3 1 C3 #4 3 O1 #5 7 N2 #6 10 C4 #7 1 C5 #8 3 O2 #9 7 N3 #10 10 C6 #11 1 C7 #12 41 O3 #13 32 O4 #14 32 H1 #15 36 H2 #16 36 H3 #17 36 H4 #18 5 H5 #19 5 H6 #20 5 H7 #21 5 H8 #22 28 H9 #23 5 H10 #24 5 H11 #25 28 H12 #26 5 H13 #27 5 # symb N1 #1 NR+ C1 #2 CR C2 #3 CR C3 #4 C=ON O1 #5 O=CN N2 #6 NC=O C4 #7 CR C5 #8 C=ON O2 #9 O=CN N3 #10 NC=O C6 #11 CR C7 #12 CO2M O3 #13 O2CM O4 #14 O2CM H1 #15 HNR+ H2 #16 HNR+ H3 #17 HNR+ H4 #18 HC H5 #19 HC H6 #20 HC H7 #21 HC H8 #22 HNCO H9 #23 HC H10 #24 HC H11 #25 HNCO H12 #26 HC H13 #27 HC # char N1 #1 -0.853 C1 #2 0.564 C2 #3 0.000 C3 #4 0.569 O1 #5 -0.570 N2 #6 -0.730 C4 #7 0.361 C5 #8 0.569 O2 #9 -0.570 N3 #10 -0.730 C6 #11 0.194 C7 #12 0.906 O3 #13 -0.900 O4 #14 -0.900 H1 #15 0.450 H2 #16 0.450 H3 #17 0.450 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.370 H9 #23 0.000 H10 #24 0.000 H11 #25 0.370 H12 #26 0.000 H13 #27 0.000 # fchar N1 #1 1.000 C1 #2 0.000 C2 #3 0.000 C3 #4 0.000 O1 #5 0.000 N2 #6 0.000 C4 #7 0.000 C5 #8 0.000 O2 #9 0.000 N3 #10 0.000 C6 #11 0.000 C7 #12 0.000 O3 #13 -0.500 O4 #14 -0.500 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 H9 #23 0.000 H10 #24 0.000 H11 #25 0.000 H12 #26 0.000 H13 #27 0.000 model CAMALD03 # ty C1 #1 41 C2 #2 1 C3 #3 41 O1 #4 32 O2 #5 32 O3 #6 32 O4 #7 32 H21 #8 5 H22 #9 5 # symb C1 #1 CO2M C2 #2 CR C3 #3 CO2M O1 #4 O2CM O2 #5 O2CM O3 #6 O2CM O4 #7 O2CM H21 #8 HC H22 #9 HC # char C1 #1 0.906 C2 #2 -0.212 C3 #3 0.906 O1 #4 -0.900 O2 #5 -0.900 O3 #6 -0.900 O4 #7 -0.900 H21 #8 0.000 H22 #9 0.000 # fchar C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 O1 #4 -0.500 O2 #5 -0.500 O3 #6 -0.500 O4 #7 -0.500 H21 #8 0.000 H22 #9 0.000 model CEFMEN RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 2 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 2 SUBRINGS SUBRING 2 IS A 4-MEMBERED RING PI PAIR ON O OR S 1 PI PAIR ON SP2-N 9 SUBRING 1 has 6 PI electrons RING 3 HAS 1 SUBRINGS PI PAIR ON SP2-N 14 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty S1 #1 15 S2 #2 44 S3 #3 15 O1 #4 7 O2 #5 7 O3 #6 6 O4 #7 7 O5 #8 6 N1 #9 10 N2 #10 10 N3 #11 9 N4 #12 66 N5 #13 40 N6 #14 39 N7 #15 65 N8 #16 66 N9 #17 66 C1 #18 1 C2 #19 2 C3 #20 2 C4 #21 20 C5 #22 20 C6 #23 3 C7 #24 3 C8 #25 3 C9 #26 3 C10 #27 1 C11 #28 64 C12 #29 63 C13 #30 63 C14 #31 1 C15 #32 63 C16 #33 1 H11 #34 5 H12 #35 5 H31 #36 24 H41 #37 5 H51 #38 5 H21 #39 28 H103 #40 5 H121 #41 5 H510 #42 28 H520 #43 28 H141 #44 5 H142 #45 5 H1 #46 5 H2 #47 5 H4 #48 5 H5 #49 5 H6 #50 5 # symb S1 #1 S S2 #2 STHI S3 #3 S O1 #4 O=CN O2 #5 O=CO O3 #6 OC=O O4 #7 O=CN O5 #8 OR N1 #9 NC=O N2 #10 NC=O N3 #11 N=C N4 #12 N5B N5 #13 NC=N N6 #14 NPYL N7 #15 N5A N8 #16 N5B N9 #17 N5B C1 #18 CR C2 #19 C=C C3 #20 C=C C4 #21 CR4R C5 #22 CR4R C6 #23 C=ON C7 #24 COO C8 #25 C=ON C9 #26 C=N C10 #27 CR C11 #28 C5B C12 #29 C5A C13 #30 C5A C14 #31 CR C15 #32 C5A C16 #33 CR H11 #34 HC H12 #35 HC H31 #36 HOCO H41 #37 HC H51 #38 HC H21 #39 HNCO H103 #40 HC H121 #41 HC H510 #42 HNCN H520 #43 HNCN H141 #44 HC H142 #45 HC H1 #46 HC H2 #47 HC H4 #48 HC H5 #49 HC H6 #50 HC # char S1 #1 -0.447 S2 #2 -0.080 S3 #3 -0.286 O1 #4 -0.570 O2 #5 -0.570 O3 #6 -0.650 O4 #7 -0.570 O5 #8 -0.217 N1 #9 -0.394 N2 #10 -0.655 N3 #11 -0.513 N4 #12 -0.565 N5 #13 -0.884 N6 #14 0.314 N7 #15 -0.418 N8 #16 0.000 N9 #17 -0.338 C1 #18 0.368 C2 #19 -0.276 C3 #20 0.123 C4 #21 0.442 C5 #22 0.278 C6 #23 0.577 C7 #24 0.706 C8 #25 0.630 C9 #26 0.536 C10 #27 0.280 C11 #28 0.141 C12 #29 -0.110 C13 #30 0.462 C14 #31 0.368 C15 #32 0.242 C16 #33 0.256 H11 #34 0.000 H12 #35 0.000 H31 #36 0.500 H41 #37 0.000 H51 #38 0.000 H21 #39 0.370 H103 #40 0.000 H121 #41 0.150 H510 #42 0.400 H520 #43 0.400 H141 #44 0.000 H142 #45 0.000 H1 #46 0.000 H2 #47 0.000 H4 #48 0.000 H5 #49 0.000 H6 #50 0.000 # fchar S1 #1 0.000 S2 #2 0.000 S3 #3 0.000 O1 #4 0.000 O2 #5 0.000 O3 #6 0.000 O4 #7 0.000 O5 #8 0.000 N1 #9 0.000 N2 #10 0.000 N3 #11 0.000 N4 #12 0.000 N5 #13 0.000 N6 #14 0.000 N7 #15 0.000 N8 #16 0.000 N9 #17 0.000 C1 #18 0.000 C2 #19 0.000 C3 #20 0.000 C4 #21 0.000 C5 #22 0.000 C6 #23 0.000 C7 #24 0.000 C8 #25 0.000 C9 #26 0.000 C10 #27 0.000 C11 #28 0.000 C12 #29 0.000 C13 #30 0.000 C14 #31 0.000 C15 #32 0.000 C16 #33 0.000 H11 #34 0.000 H12 #35 0.000 H31 #36 0.000 H41 #37 0.000 H51 #38 0.000 H21 #39 0.000 H103 #40 0.000 H121 #41 0.000 H510 #42 0.000 H520 #43 0.000 H141 #44 0.000 H142 #45 0.000 H1 #46 0.000 H2 #47 0.000 H4 #48 0.000 H5 #49 0.000 H6 #50 0.000 model CETROI01 RING 1 HAS 2 SUBRINGS PI PAIR ON O OR S 1 PI PAIR ON O OR S 4 SUBRING 1 has 4 PI electrons PI PAIR ON O OR S 9 SUBRING 2 has 2 PI electrons # ty S1 #1 15 C1 #2 1 C2 #3 1 O1 #4 6 C3 #5 1 C4 #6 1 C5 #7 1 C6 #8 1 O2 #9 6 C7 #10 1 C8 #11 4 N1 #12 42 C9 #13 1 O3 #14 6 O4 #15 6 C10 #16 1 O5 #17 6 H1 #18 5 H2 #19 5 H3 #20 5 H4 #21 5 H5 #22 5 H6 #23 5 H7 #24 5 H8 #25 5 H9 #26 5 H10 #27 5 H11 #28 5 H12 #29 5 H13 #30 21 H14 #31 21 H15 #32 21 # symb S1 #1 S C1 #2 CR C2 #3 CR O1 #4 OR C3 #5 CR C4 #6 CR C5 #7 CR C6 #8 CR O2 #9 OR C7 #10 CR C8 #11 CSP N1 #12 NSP C9 #13 CR O3 #14 OR O4 #15 OR C10 #16 CR O5 #17 OR H1 #18 HC H2 #19 HC H3 #20 HC H4 #21 HC H5 #22 HC H6 #23 HC H7 #24 HC H8 #25 HC H9 #26 HC H10 #27 HC H11 #28 HC H12 #29 HC H13 #30 HOR H14 #31 HOR H15 #32 HOR # char S1 #1 -0.460 C1 #2 0.430 C2 #3 0.280 O1 #4 -0.560 C3 #5 0.280 C4 #6 0.280 C5 #7 0.280 C6 #8 0.280 O2 #9 -0.560 C7 #10 0.510 C8 #11 0.357 N1 #12 -0.557 C9 #13 0.000 O3 #14 -0.680 O4 #15 -0.680 C10 #16 0.280 O5 #17 -0.680 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000 H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000 H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 H11 #28 0.000 H12 #29 0.000 H13 #30 0.400 H14 #31 0.400 H15 #32 0.400 # fchar S1 #1 0.000 C1 #2 0.000 C2 #3 0.000 O1 #4 0.000 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000 O2 #9 0.000 C7 #10 0.000 C8 #11 0.000 N1 #12 0.000 C9 #13 0.000 O3 #14 0.000 O4 #15 0.000 C10 #16 0.000 O5 #17 0.000 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000 H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000 H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 H11 #28 0.000 H12 #29 0.000 H13 #30 0.000 H14 #31 0.000 H15 #32 0.000 model CEWCUC10 RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 3 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty P1 #1 25 O1 #2 32 C1 #3 37 C2 #4 37 C3 #5 37 C4 #6 37 C5 #7 37 C6 #8 37 C7 #9 37 C8 #10 37 C9 #11 37 C10 #12 37 C11 #13 37 C12 #14 37 C13 #15 37 C14 #16 37 C15 #17 37 C16 #18 37 C17 #19 37 C18 #20 37 H10 #21 5 H11 #22 5 H12 #23 5 H13 #24 5 H14 #25 5 H15 #26 5 H16 #27 5 H17 #28 5 H18 #29 5 H19 #30 5 H20 #31 5 H21 #32 5 H22 #33 5 H23 #34 5 H24 #35 5 # symb P1 #1 PO O1 #2 OP C1 #3 CB C2 #4 CB C3 #5 CB C4 #6 CB C5 #7 CB C6 #8 CB C7 #9 CB C8 #10 CB C9 #11 CB C10 #12 CB C11 #13 CB C12 #14 CB C13 #15 CB C14 #16 CB C15 #17 CB C16 #18 CB C17 #19 CB C18 #20 CB H10 #21 HC H11 #22 HC H12 #23 HC H13 #24 HC H14 #25 HC H15 #26 HC H16 #27 HC H17 #28 HC H18 #29 HC H19 #30 HC H20 #31 HC H21 #32 HC H22 #33 HC H23 #34 HC H24 #35 HC # char P1 #1 1.117 O1 #2 -0.700 C1 #3 -0.139 C2 #4 -0.150 C3 #5 -0.150 C4 #6 -0.150 C5 #7 -0.150 C6 #8 -0.150 C7 #9 -0.139 C8 #10 -0.150 C9 #11 -0.150 C10 #12 -0.150 C11 #13 -0.150 C12 #14 -0.150 C13 #15 -0.139 C14 #16 -0.150 C15 #17 -0.150 C16 #18 -0.150 C17 #19 -0.150 C18 #20 -0.150 H10 #21 0.150 H11 #22 0.150 H12 #23 0.150 H13 #24 0.150 H14 #25 0.150 H15 #26 0.150 H16 #27 0.150 H17 #28 0.150 H18 #29 0.150 H19 #30 0.150 H20 #31 0.150 H21 #32 0.150 H22 #33 0.150 H23 #34 0.150 H24 #35 0.150 # fchar P1 #1 0.000 O1 #2 0.000 C1 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000 C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 C10 #12 0.000 C11 #13 0.000 C12 #14 0.000 C13 #15 0.000 C14 #16 0.000 C15 #17 0.000 C16 #18 0.000 C17 #19 0.000 C18 #20 0.000 H10 #21 0.000 H11 #22 0.000 H12 #23 0.000 H13 #24 0.000 H14 #25 0.000 H15 #26 0.000 H16 #27 0.000 H17 #28 0.000 H18 #29 0.000 H19 #30 0.000 H20 #31 0.000 H21 #32 0.000 H22 #33 0.000 H23 #34 0.000 H24 #35 0.000 model CEWVIJ10 RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 3 PI PAIR ON SP2-N 4 SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 5 SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC # ty O1 #1 7 O2 #2 7 N1 #3 10 N2 #4 10 N3 #5 39 N4 #6 66 C1 #7 3 C2 #8 64 C3 #9 63 C4 #10 3 C5 #11 63 C6 #12 1 C7 #13 1 C8 #14 1 C9 #15 1 C10 #16 1 H1 #17 23 H2 #18 5 H3 #19 5 H4 #20 5 H5 #21 5 H6 #22 5 H7 #23 5 H8 #24 5 H9 #25 5 H10 #26 5 H11 #27 5 H12 #28 5 H13 #29 5 H14 #30 5 # symb O1 #1 O=CN O2 #2 O=CN N1 #3 NC=O N2 #4 NC=O N3 #5 NPYL N4 #6 N5B C1 #7 CONN C2 #8 C5B C3 #9 C5A C4 #10 C=ON C5 #11 C5A C6 #12 CR C7 #13 CR C8 #14 CR C9 #15 CR C10 #16 CR H1 #17 HPYL H2 #18 HC H3 #19 HC H4 #20 HC H5 #21 HC H6 #22 HC H7 #23 HC H8 #24 HC H9 #25 HC H10 #26 HC H11 #27 HC H12 #28 HC H13 #29 HC H14 #30 HC # char O1 #1 -0.570 O2 #2 -0.570 N1 #3 -0.420 N2 #4 -0.423 N3 #5 0.033 N4 #6 -0.565 C1 #7 0.690 C2 #8 0.290 C3 #9 -0.237 C4 #10 0.715 C5 #11 0.037 C6 #12 0.300 C7 #13 0.300 C8 #14 0.000 C9 #15 0.000 C10 #16 0.000 H1 #17 0.270 H2 #18 0.150 H3 #19 0.000 H4 #20 0.000 H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 H10 #26 0.000 H11 #27 0.000 H12 #28 0.000 H13 #29 0.000 H14 #30 0.000 # fchar O1 #1 0.000 O2 #2 0.000 N1 #3 0.000 N2 #4 0.000 N3 #5 0.000 N4 #6 0.000 C1 #7 0.000 C2 #8 0.000 C3 #9 0.000 C4 #10 0.000 C5 #11 0.000 C6 #12 0.000 C7 #13 0.000 C8 #14 0.000 C9 #15 0.000 C10 #16 0.000 H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000 H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 H10 #26 0.000 H11 #27 0.000 H12 #28 0.000 H13 #29 0.000 H14 #30 0.000 model CEWYIM30 RING 1 HAS 3 SUBRINGS SUBRING 2 IS A 4-MEMBERED RING SUBRING 1 has 6 PI electrons SUBRING 3 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 3 IS AROMATIC # ty O1 #1 6 O2 #2 6 C1 #3 37 C2 #4 37 C3 #5 37 C4 #6 37 C5 #7 37 C6 #8 37 C7 #9 37 C8 #10 37 C9 #11 37 C10 #12 37 C11 #13 37 C12 #14 37 H1 #15 29 H2 #16 29 H3 #17 5 H4 #18 5 H5 #19 5 H6 #20 5 H7 #21 5 H8 #22 5 # symb O1 #1 OC=C O2 #2 OC=C C1 #3 CB C2 #4 CB C3 #5 CB C4 #6 CB C5 #7 CB C6 #8 CB C7 #9 CB C8 #10 CB C9 #11 CB C10 #12 CB C11 #13 CB C12 #14 CB H1 #15 HOCC H2 #16 HOCC H3 #17 HC H4 #18 HC H5 #19 HC H6 #20 HC H7 #21 HC H8 #22 HC # char O1 #1 -0.532 O2 #2 -0.532 C1 #3 0.000 C2 #4 0.083 C3 #5 -0.150 C4 #6 -0.150 C5 #7 -0.150 C6 #8 0.000 C7 #9 0.000 C8 #10 0.083 C9 #11 -0.150 C10 #12 -0.150 C11 #13 -0.150 C12 #14 0.000 H1 #15 0.450 H2 #16 0.450 H3 #17 0.150 H4 #18 0.150 H5 #19 0.150 H6 #20 0.150 H7 #21 0.150 H8 #22 0.150 # fchar O1 #1 0.000 O2 #2 0.000 C1 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000 C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 C10 #12 0.000 C11 #13 0.000 C12 #14 0.000 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 model CIHWUL10 RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING RING 2 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING RING 3 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING # ty O1 #1 6 O2 #2 6 O3 #3 6 C1 #4 22 C2 #5 22 C3 #6 22 C4 #7 22 C5 #8 22 C6 #9 22 H1 #10 5 H2 #11 5 H3 #12 5 H4 #13 5 H5 #14 5 H6 #15 5 H7 #16 5 H8 #17 5 # symb O1 #1 OR O2 #2 OR O3 #3 OR C1 #4 CR3R C2 #5 CR3R C3 #6 CR3R C4 #7 CR3R C5 #8 CR3R C6 #9 CR3R H1 #10 HC H2 #11 HC H3 #12 HC H4 #13 HC H5 #14 HC H6 #15 HC H7 #16 HC H8 #17 HC # char O1 #1 -0.296 O2 #2 -0.296 O3 #3 -0.296 C1 #4 -0.052 C2 #5 0.048 C3 #6 0.048 C4 #7 0.048 C5 #8 0.048 C6 #9 -0.052 H1 #10 0.100 H2 #11 0.100 H3 #12 0.100 H4 #13 0.100 H5 #14 0.100 H6 #15 0.100 H7 #16 0.100 H8 #17 0.100 # fchar O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 C1 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 H1 #10 0.000 H2 #11 0.000 H3 #12 0.000 H4 #13 0.000 H5 #14 0.000 H6 #15 0.000 H7 #16 0.000 H8 #17 0.000 model CIJXOI10 RING 1 HAS 2 SUBRINGS SUBRING 1 has 2 PI electrons SUBRING 2 has 2 PI electrons # ty C7 #1 1 C8 #2 1 C9 #3 1 C10 #4 1 C11 #5 3 C12 #6 3 C13 #7 1 C14 #8 1 C15 #9 1 N7 #10 54 O12 #11 7 H1 #12 36 H7 #13 5 H81 #14 5 H82 #15 5 H9 #16 5 H10 #17 5 H131 #18 5 H132 #19 5 H141 #20 5 H142 #21 5 H143 #22 5 H151 #23 5 H152 #24 5 H153 #25 5 # symb C7 #1 CR C8 #2 CR C9 #3 CR C10 #4 CR C11 #5 C=N C12 #6 C=OR C13 #7 CR C14 #8 CR C15 #9 CR N7 #10 N+=C O12 #11 O=CR H1 #12 HNC+ H7 #13 HC H81 #14 HC H82 #15 HC H9 #16 HC H10 #17 HC H131 #18 HC H132 #19 HC H141 #20 HC H142 #21 HC H143 #22 HC H151 #23 HC H152 #24 HC H153 #25 HC # char C7 #1 0.346 C8 #2 0.000 C9 #3 0.000 C10 #4 0.122 C11 #5 0.278 C12 #6 0.448 C13 #7 0.061 C14 #8 0.000 C15 #9 0.061 N7 #10 -0.146 O12 #11 -0.570 H1 #12 0.400 H7 #13 0.000 H81 #14 0.000 H82 #15 0.000 H9 #16 0.000 H10 #17 0.000 H131 #18 0.000 H132 #19 0.000 H141 #20 0.000 H142 #21 0.000 H143 #22 0.000 H151 #23 0.000 H152 #24 0.000 H153 #25 0.000 # fchar C7 #1 0.000 C8 #2 0.000 C9 #3 0.000 C10 #4 0.000 C11 #5 0.000 C12 #6 0.000 C13 #7 0.000 C14 #8 0.000 C15 #9 0.000 N7 #10 1.000 O12 #11 0.000 H1 #12 0.000 H7 #13 0.000 H81 #14 0.000 H82 #15 0.000 H9 #16 0.000 H10 #17 0.000 H131 #18 0.000 H132 #19 0.000 H141 #20 0.000 H142 #21 0.000 H143 #22 0.000 H151 #23 0.000 H152 #24 0.000 H153 #25 0.000 model CIKSEU10 RING 1 HAS 3 SUBRINGS PI PAIR ON SP2-N 13 SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 13 SUBRING 2 has 6 PI electrons PI PAIR ON SP2-N 13 SUBRING 3 has 6 PI electrons # ty N1 #1 9 C2 #2 3 N3 #3 9 C3 #4 3 C4 #5 2 C5 #6 2 N6 #7 9 C6 #8 3 C7 #9 2 C8 #10 2 C9 #11 2 C91 #12 2 N9 #13 40 C10 #14 4 N11 #15 42 H8 #16 5 H6 #17 5 H5 #18 5 H4 #19 5 H2 #20 5 # symb N1 #1 N=C C2 #2 C=N N3 #3 N=C C3 #4 C=N C4 #5 C=C C5 #6 C=C N6 #7 N=C C6 #8 C=N C7 #9 C=C C8 #10 C=C C9 #11 C=C C91 #12 C=C N9 #13 NC=N C10 #14 CSP N11 #15 NSP H8 #16 HC H6 #17 HC H5 #18 HC H4 #19 HC H2 #20 HC # char N1 #1 -0.621 C2 #2 0.601 N3 #3 -0.661 C3 #4 0.486 C4 #5 0.079 C5 #6 0.021 N6 #7 -0.621 C6 #8 0.486 C7 #9 -0.136 C8 #10 -0.150 C9 #11 -0.150 C91 #12 0.271 N9 #13 -0.200 C10 #14 0.492 N11 #15 -0.557 H8 #16 0.150 H6 #17 0.150 H5 #18 0.150 H4 #19 0.150 H2 #20 0.060 # fchar N1 #1 0.000 C2 #2 0.000 N3 #3 0.000 C3 #4 0.000 C4 #5 0.000 C5 #6 0.000 N6 #7 0.000 C6 #8 0.000 C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 C91 #12 0.000 N9 #13 0.000 C10 #14 0.000 N11 #15 0.000 H8 #16 0.000 H6 #17 0.000 H5 #18 0.000 H4 #19 0.000 H2 #20 0.000 model CILBII RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 18 SUBRING 1 has 2 PI electrons # ty C1 #1 1 C2 #2 1 C3 #3 1 C4 #4 1 C5 #5 1 C6 #6 1 C7 #7 1 O1 #8 6 O2 #9 6 O21 #10 32 O22 #11 32 O3 #12 6 O31 #13 32 O32 #14 32 O4 #15 6 O41 #16 32 O42 #17 32 O5 #18 6 O6 #19 6 O61 #20 32 O62 #21 32 N2 #22 45 N3 #23 45 N4 #24 45 N6 #25 45 H1 #26 5 H2 #27 5 H3 #28 5 H4 #29 5 H5 #30 5 H61 #31 5 H62 #32 5 H71 #33 5 H72 #34 5 H73 #35 5 # symb C1 #1 CR C2 #2 CR C3 #3 CR C4 #4 CR C5 #5 CR C6 #6 CR C7 #7 CR O1 #8 OR O2 #9 ONO2 O21 #10 O2NO O22 #11 O2NO O3 #12 ONO2 O31 #13 O2NO O32 #14 O2NO O4 #15 ONO2 O41 #16 O2NO O42 #17 O2NO O5 #18 OR O6 #19 ONO2 O61 #20 O2NO O62 #21 O2NO N2 #22 NO3 N3 #23 NO3 N4 #24 NO3 N6 #25 NO3 H1 #26 HC H2 #27 HC H3 #28 HC H4 #29 HC H5 #30 HC H61 #31 HC H62 #32 HC H71 #33 HC H72 #34 HC H73 #35 HC # char C1 #1 0.560 C2 #2 0.280 C3 #3 0.280 C4 #4 0.280 C5 #5 0.280 C6 #6 0.280 C7 #7 0.280 O1 #8 -0.560 O2 #9 -0.271 O21 #10 -0.520 O22 #11 -0.520 O3 #12 -0.271 O31 #13 -0.520 O32 #14 -0.520 O4 #15 -0.271 O41 #16 -0.520 O42 #17 -0.520 O5 #18 -0.560 O6 #19 -0.271 O61 #20 -0.520 O62 #21 -0.520 N2 #22 1.031 N3 #23 1.031 N4 #24 1.031 N6 #25 1.031 H1 #26 0.000 H2 #27 0.000 H3 #28 0.000 H4 #29 0.000 H5 #30 0.000 H61 #31 0.000 H62 #32 0.000 H71 #33 0.000 H72 #34 0.000 H73 #35 0.000 # fchar C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 O1 #8 0.000 O2 #9 0.000 O21 #10 0.000 O22 #11 0.000 O3 #12 0.000 O31 #13 0.000 O32 #14 0.000 O4 #15 0.000 O41 #16 0.000 O42 #17 0.000 O5 #18 0.000 O6 #19 0.000 O61 #20 0.000 O62 #21 0.000 N2 #22 0.000 N3 #23 0.000 N4 #24 0.000 N6 #25 0.000 H1 #26 0.000 H2 #27 0.000 H3 #28 0.000 H4 #29 0.000 H5 #30 0.000 H61 #31 0.000 H62 #32 0.000 H71 #33 0.000 H72 #34 0.000 H73 #35 0.000 model CILDOQ # ty S1 #1 16 O1 #2 6 O2 #3 7 O3 #4 6 O4 #5 7 N1 #6 10 N2 #7 9 N3 #8 10 C1 #9 3 C2 #10 3 C3 #11 3 C4 #12 1 C5 #13 1 C6 #14 3 H1 #15 28 H2 #16 28 H3 #17 28 H4 #18 24 H5 #19 5 H6 #20 5 H7 #21 5 H8 #22 5 H9 #23 24 # symb S1 #1 S=C O1 #2 OC=O O2 #3 O=CO O3 #4 OC=O O4 #5 O=CO N1 #6 NC=S N2 #7 N=C N3 #8 NC=S C1 #9 C=SN C2 #10 C=N C3 #11 COO C4 #12 CR C5 #13 CR C6 #14 COO H1 #15 HNCS H2 #16 HNCS H3 #17 HNCS H4 #18 HOCO H5 #19 HC H6 #20 HC H7 #21 HC H8 #22 HC H9 #23 HOCO # char S1 #1 -0.380 O1 #2 -0.650 O2 #3 -0.570 O3 #4 -0.650 O4 #5 -0.570 N1 #6 -0.368 N2 #7 -0.512 N3 #8 -0.800 C1 #9 0.500 C2 #10 0.389 C3 #11 0.720 C4 #12 0.061 C5 #13 0.061 C6 #14 0.659 H1 #15 0.370 H2 #16 0.370 H3 #17 0.370 H4 #18 0.500 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 H9 #23 0.500 # fchar S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 O3 #4 0.000 O4 #5 0.000 N1 #6 0.000 N2 #7 0.000 N3 #8 0.000 C1 #9 0.000 C2 #10 0.000 C3 #11 0.000 C4 #12 0.000 C5 #13 0.000 C6 #14 0.000 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 H9 #23 0.000 model CILWUP11 RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty N1 #1 38 N2 #2 38 N3 #3 38 C2 #4 37 C3 #5 37 C1 #6 37 H1 #7 5 H2 #8 5 H3 #9 5 # symb N1 #1 NPYD N2 #2 NPYD N3 #3 NPYD C2 #4 CB C3 #5 CB C1 #6 CB H1 #7 HC H2 #8 HC H3 #9 HC # char N1 #1 -0.310 N2 #2 0.000 N3 #3 -0.310 C2 #4 -0.150 C3 #5 0.160 C1 #6 0.160 H1 #7 0.150 H2 #8 0.150 H3 #9 0.150 # fchar N1 #1 0.000 N2 #2 0.000 N3 #3 0.000 C2 #4 0.000 C3 #5 0.000 C1 #6 0.000 H1 #7 0.000 H2 #8 0.000 H3 #9 0.000 model CIMRUL10 RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING # ty CL1 #1 12 O1 #2 7 O2 #3 7 O3 #4 6 N1 #5 10 C1 #6 22 C2 #7 22 C3 #8 22 C4 #9 3 C5 #10 37 C6 #11 37 C7 #12 37 C8 #13 37 C9 #14 37 C10 #15 37 C11 #16 3 C12 #17 1 H1 #18 5 H2 #19 5 H3 #20 5 H4 #21 28 H5 #22 5 H6 #23 5 H7 #24 5 H8 #25 5 H9 #26 5 H10 #27 5 H11 #28 5 H12 #29 5 # symb CL1 #1 CL O1 #2 O=CN O2 #3 O=CO O3 #4 OC=O N1 #5 NC=O C1 #6 CR3R C2 #7 CR3R C3 #8 CR3R C4 #9 C=ON C5 #10 CB C6 #11 CB C7 #12 CB C8 #13 CB C9 #14 CB C10 #15 CB C11 #16 COO C12 #17 CR H1 #18 HC H2 #19 HC H3 #20 HC H4 #21 HNCO H5 #22 HC H6 #23 HC H7 #24 HC H8 #25 HC H9 #26 HC H10 #27 HC H11 #28 HC H12 #29 HC # char CL1 #1 -0.227 O1 #2 -0.570 O2 #3 -0.570 O3 #4 -0.430 N1 #5 -0.579 C1 #6 0.149 C2 #7 0.127 C3 #8 -0.200 C4 #9 0.544 C5 #10 0.086 C6 #11 -0.150 C7 #12 -0.150 C8 #13 -0.150 C9 #14 -0.150 C10 #15 -0.150 C11 #16 0.720 C12 #17 0.280 H1 #18 0.100 H2 #19 0.100 H3 #20 0.100 H4 #21 0.370 H5 #22 0.150 H6 #23 0.150 H7 #24 0.150 H8 #25 0.150 H9 #26 0.150 H10 #27 0.000 H11 #28 0.000 H12 #29 0.000 # fchar CL1 #1 0.000 O1 #2 0.000 O2 #3 0.000 O3 #4 0.000 N1 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000 C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 C7 #12 0.000 C8 #13 0.000 C9 #14 0.000 C10 #15 0.000 C11 #16 0.000 C12 #17 0.000 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000 H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000 H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 H11 #28 0.000 H12 #29 0.000 model CINVIE RING 1 HAS 1 SUBRINGS SUBRING 1 has 2 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING # ty O1 #1 7 O2 #2 6 O3 #3 32 O4 #4 32 O5 #5 32 O6 #6 32 O7 #7 32 O8 #8 32 N1 #9 45 N2 #10 45 N3 #11 45 C1 #12 3 C2 #13 1 C3 #14 1 C4 #15 1 C5 #16 2 C6 #17 2 C7 #18 22 C8 #19 22 C9 #20 22 C10 #21 1 H2 #22 21 H3 #23 5 H5 #24 5 H7 #25 5 H81 #26 5 H82 #27 5 H91 #28 5 H92 #29 5 H101 #30 5 H102 #31 5 H103 #32 5 # symb O1 #1 O=CR O2 #2 OR O3 #3 O2N O4 #4 O2N O5 #5 O2N O6 #6 O2N O7 #7 O2N O8 #8 O2N N1 #9 NO2 N2 #10 NO2 N3 #11 NO2 C1 #12 C=OR C2 #13 CR C3 #14 CR C4 #15 CR C5 #16 C=C C6 #17 C=C C7 #18 CR3R C8 #19 CR3R C9 #20 CR3R C10 #21 CR H2 #22 HOR H3 #23 HC H5 #24 HC H7 #25 HC H81 #26 HC H82 #27 HC H91 #28 HC H92 #29 HC H101 #30 HC H102 #31 HC H103 #32 HC # char O1 #1 -0.570 O2 #2 -0.680 O3 #3 -0.520 O4 #4 -0.520 O5 #5 -0.520 O6 #6 -0.520 O7 #7 -0.520 O8 #8 -0.520 N1 #9 0.800 N2 #10 0.800 N3 #11 0.836 C1 #12 0.495 C2 #13 0.341 C3 #14 0.240 C4 #15 0.473 C5 #16 -0.288 C6 #17 0.219 C7 #18 -0.195 C8 #19 -0.200 C9 #20 -0.200 C10 #21 0.000 H2 #22 0.400 H3 #23 0.000 H5 #24 0.150 H7 #25 0.100 H81 #26 0.100 H82 #27 0.100 H91 #28 0.100 H92 #29 0.100 H101 #30 0.000 H102 #31 0.000 H103 #32 0.000 # fchar O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 O4 #4 0.000 O5 #5 0.000 O6 #6 0.000 O7 #7 0.000 O8 #8 0.000 N1 #9 0.000 N2 #10 0.000 N3 #11 0.000 C1 #12 0.000 C2 #13 0.000 C3 #14 0.000 C4 #15 0.000 C5 #16 0.000 C6 #17 0.000 C7 #18 0.000 C8 #19 0.000 C9 #20 0.000 C10 #21 0.000 H2 #22 0.000 H3 #23 0.000 H5 #24 0.000 H7 #25 0.000 H81 #26 0.000 H82 #27 0.000 H91 #28 0.000 H92 #29 0.000 H101 #30 0.000 H102 #31 0.000 H103 #32 0.000 model CIPVOM RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 3 PI PAIR ON SP2-N 4 SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 4 SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC # ty N11 #1 9 N21 #2 9 N31 #3 10 N41 #4 39 N51 #5 65 C61 #6 64 C71 #7 64 C711 #8 63 C311 #9 1 C611 #10 1 O721 #11 7 C731 #12 3 O741 #13 6 C751 #14 1 C761 #15 1 H311 #16 5 H321 #17 5 H331 #18 5 H611 #19 5 H621 #20 5 H631 #21 5 H751 #22 5 H752 #23 5 H761 #24 5 H762 #25 5 H763 #26 5 # symb N11 #1 N=N N21 #2 N=N N31 #3 NN=N N41 #4 NPYL N51 #5 N5A C61 #6 C5B C71 #7 C5B C711 #8 C5A C311 #9 CR C611 #10 CR O721 #11 O=CO C731 #12 COO O741 #13 OC=O C751 #14 CR C761 #15 CR H311 #16 HC H321 #17 HC H331 #18 HC H611 #19 HC H621 #20 HC H631 #21 HC H751 #22 HC H752 #23 HC H761 #24 HC H762 #25 HC H763 #26 HC # char N11 #1 -0.126 N21 #2 -0.062 N31 #3 -0.378 N41 #4 0.710 N51 #5 -0.707 C61 #6 0.108 C71 #7 -0.086 C711 #8 -0.026 C311 #9 0.300 C611 #10 0.181 O721 #11 -0.570 C731 #12 0.806 O741 #13 -0.430 C751 #14 0.280 C761 #15 0.000 H311 #16 0.000 H321 #17 0.000 H331 #18 0.000 H611 #19 0.000 H621 #20 0.000 H631 #21 0.000 H751 #22 0.000 H752 #23 0.000 H761 #24 0.000 H762 #25 0.000 H763 #26 0.000 # fchar N11 #1 0.000 N21 #2 0.000 N31 #3 0.000 N41 #4 0.000 N51 #5 0.000 C61 #6 0.000 C71 #7 0.000 C711 #8 0.000 C311 #9 0.000 C611 #10 0.000 O721 #11 0.000 C731 #12 0.000 O741 #13 0.000 C751 #14 0.000 C761 #15 0.000 H311 #16 0.000 H321 #17 0.000 H331 #18 0.000 H611 #19 0.000 H621 #20 0.000 H631 #21 0.000 H751 #22 0.000 H752 #23 0.000 H761 #24 0.000 H762 #25 0.000 H763 #26 0.000 model CIPYAB10 RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING # ty C1 #1 2 C2 #2 2 C3 #3 2 C4 #4 2 C5 #5 2 C6 #6 2 C7 #7 4 C8 #8 4 C9 #9 4 C10 #10 4 C11 #11 4 C12 #12 4 N1 #13 42 N2 #14 42 N3 #15 42 N4 #16 42 N5 #17 42 N6 #18 42 # symb C1 #1 C=C C2 #2 C=C C3 #3 C=C C4 #4 C=C C5 #5 C=C C6 #6 C=C C7 #7 CSP C8 #8 CSP C9 #9 CSP C10 #10 CSP C11 #11 CSP C12 #12 CSP N1 #13 NSP N2 #14 NSP N3 #15 NSP N4 #16 NSP N5 #17 NSP N6 #18 NSP # char C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.130 C5 #5 0.130 C6 #6 0.130 C7 #7 0.492 C8 #8 0.492 C9 #9 0.492 C10 #10 0.492 C11 #11 0.492 C12 #12 0.492 N1 #13 -0.557 N2 #14 -0.557 N3 #15 -0.557 N4 #16 -0.557 N5 #17 -0.557 N6 #18 -0.557 # fchar C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 C10 #10 0.000 C11 #11 0.000 C12 #12 0.000 N1 #13 0.000 N2 #14 0.000 N3 #15 0.000 N4 #16 0.000 N5 #17 0.000 N6 #18 0.000 model CISMOG RING 1 HAS 3 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 6 PI electrons SUBRING 2 has 2 PI electrons PI PAIR ON O OR S 13 SUBRING 3 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 3 IS AROMATIC EXOCYCLIC MULT BOND 4 2 EXOCYCLIC MULT BOND 5 3 EXOCYCLIC MULT BOND 11 14 EXOCYCLIC MULT BOND 8 10 SUBRING 2 ALSO RECOGNIZED AS AROMATIC # ty S1 #1 44 N1 #2 65 N2 #3 65 C1 #4 64 C2 #5 64 C3 #6 37 H1 #7 5 C1B #8 64 C3B #9 37 N1B #10 65 C2B #11 64 H1B #12 5 S1B #13 44 N2B #14 65 # symb S1 #1 STHI N1 #2 N5A N2 #3 N5A C1 #4 C5B C2 #5 C5B C3 #6 CB H1 #7 HC C1B #8 C5B C3B #9 CB N1B #10 N5A C2B #11 C5B H1B #12 HC S1B #13 STHI N2B #14 N5A # char S1 #1 0.441 N1 #2 -0.510 N2 #3 -0.510 C1 #4 0.289 C2 #5 0.289 C3 #6 -0.150 H1 #7 0.150 C1B #8 0.289 C3B #9 -0.150 N1B #10 -0.510 C2B #11 0.289 H1B #12 0.150 S1B #13 0.441 N2B #14 -0.510 # fchar S1 #1 0.000 N1 #2 0.000 N2 #3 0.000 C1 #4 0.000 C2 #5 0.000 C3 #6 0.000 H1 #7 0.000 C1B #8 0.000 C3B #9 0.000 N1B #10 0.000 C2B #11 0.000 H1B #12 0.000 S1B #13 0.000 N2B #14 0.000 model CISPOJ RING 1 HAS 2 SUBRINGS SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 13 SUBRING 2 has 4 PI electrons SUBRING 1 IS AROMATIC EXOCYCLIC MULT BOND 2 1 EXOCYCLIC MULT BOND 3 4 SUBRING 2 ALSO RECOGNIZED AS AROMATIC RING 2 HAS 1 SUBRINGS PI PAIR ON SP2-N 12 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty C1 #1 37 C2 #2 63 C3 #3 64 C4 #4 37 C5 #5 37 C6 #6 37 C7 #7 64 C8 #8 63 N1 #9 66 N2 #10 66 N3 #11 65 N4 #12 39 N5 #13 39 N6 #14 65 N7 #15 45 N8 #16 45 O1 #17 32 O2 #18 32 O3 #19 32 O4 #20 32 H1 #21 5 H5 #22 5 H7 #23 5 H4 #24 23 # symb C1 #1 CB C2 #2 C5A C3 #3 C5B C4 #4 CB C5 #5 CB C6 #6 CB C7 #7 C5B C8 #8 C5A N1 #9 N5B N2 #10 N5B N3 #11 N5A N4 #12 NPYL N5 #13 NPYL N6 #14 N5A N7 #15 NO2 N8 #16 NO2 O1 #17 O2N O2 #18 O2N O3 #19 O2N O4 #20 O2N H1 #21 HC H5 #22 HC H7 #23 HC H4 #24 HPYL # char C1 #1 -0.150 C2 #2 -0.152 C3 #3 0.000 C4 #4 0.133 C5 #5 -0.150 C6 #6 0.133 C7 #7 0.139 C8 #8 0.111 N1 #9 -0.338 N2 #10 0.000 N3 #11 -0.418 N4 #12 0.300 N5 #13 0.646 N6 #14 -0.707 N7 #15 0.907 N8 #16 0.907 O1 #17 -0.520 O2 #18 -0.520 O3 #19 -0.520 O4 #20 -0.520 H1 #21 0.150 H5 #22 0.150 H7 #23 0.150 H4 #24 0.270 # fchar C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 N1 #9 0.000 N2 #10 0.000 N3 #11 0.000 N4 #12 0.000 N5 #13 0.000 N6 #14 0.000 N7 #15 0.000 N8 #16 0.000 O1 #17 0.000 O2 #18 0.000 O3 #19 0.000 O4 #20 0.000 H1 #21 0.000 H5 #22 0.000 H7 #23 0.000 H4 #24 0.000 model CITDIS RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty C1 #1 37 C2 #2 37 CL2 #3 12 C3 #4 37 CL3 #5 12 C4 #6 37 H4 #7 5 C5 #8 37 H5 #9 5 C6 #10 37 CL6 #11 12 O1 #12 6 C7 #13 3 O7 #14 7 C8 #15 1 H81 #16 5 H82 #17 5 H83 #18 5 # symb C1 #1 CB C2 #2 CB CL2 #3 CL C3 #4 CB CL3 #5 CL C4 #6 CB H4 #7 HC C5 #8 CB H5 #9 HC C6 #10 CB CL6 #11 CL O1 #12 OC=O C7 #13 COO O7 #14 O=CO C8 #15 CR H81 #16 HC H82 #17 HC H83 #18 HC # char C1 #1 0.083 C2 #2 0.177 CL2 #3 -0.177 C3 #4 0.177 CL3 #5 -0.177 C4 #6 -0.150 H4 #7 0.150 C5 #8 -0.150 H5 #9 0.150 C6 #10 0.177 CL6 #11 -0.177 O1 #12 -0.232 C7 #13 0.659 O7 #14 -0.570 C8 #15 0.061 H81 #16 0.000 H82 #17 0.000 H83 #18 0.000 # fchar C1 #1 0.000 C2 #2 0.000 CL2 #3 0.000 C3 #4 0.000 CL3 #5 0.000 C4 #6 0.000 H4 #7 0.000 C5 #8 0.000 H5 #9 0.000 C6 #10 0.000 CL6 #11 0.000 O1 #12 0.000 C7 #13 0.000 O7 #14 0.000 C8 #15 0.000 H81 #16 0.000 H82 #17 0.000 H83 #18 0.000 model CITNOI10 RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty S1 #1 15 O1 #2 7 O2 #3 7 N1 #4 10 C1 #5 1 C2 #6 1 C3 #7 3 C4 #8 1 C5 #9 3 C6 #10 37 C7 #11 37 C8 #12 37 C9 #13 37 C10 #14 37 C11 #15 37 H1 #16 28 H2 #17 5 H3 #18 5 H4 #19 5 H5 #20 5 H6 #21 5 H7 #22 5 H8 #23 5 H9 #24 5 H10 #25 5 H11 #26 5 H12 #27 5 H13 #28 5 # symb S1 #1 S O1 #2 O=C O2 #3 O=CN N1 #4 NC=O C1 #5 CR C2 #6 CR C3 #7 C=OS C4 #8 CR C5 #9 C=ON C6 #10 CB C7 #11 CB C8 #12 CB C9 #13 CB C10 #14 CB C11 #15 CB H1 #16 HNCO H2 #17 HC H3 #18 HC H4 #19 HC H5 #20 HC H6 #21 HC H7 #22 HC H8 #23 HC H9 #24 HC H10 #25 HC H11 #26 HC H12 #27 HC H13 #28 HC # char S1 #1 -0.371 O1 #2 -0.570 O2 #3 -0.570 N1 #4 -0.730 C1 #5 0.000 C2 #6 0.230 C3 #7 0.650 C4 #8 0.361 C5 #9 0.544 C6 #10 0.086 C7 #11 -0.150 C8 #12 -0.150 C9 #13 -0.150 C10 #14 -0.150 C11 #15 -0.150 H1 #16 0.370 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.150 H10 #25 0.150 H11 #26 0.150 H12 #27 0.150 H13 #28 0.150 # fchar S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 N1 #4 0.000 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000 C9 #13 0.000 C10 #14 0.000 C11 #15 0.000 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000 H10 #25 0.000 H11 #26 0.000 H12 #27 0.000 H13 #28 0.000 model CITPEA10 RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty S1 #1 15 S2 #2 16 O1 #3 7 N1 #4 10 C1 #5 1 C2 #6 1 C3 #7 3 C4 #8 1 C5 #9 1 C6 #10 3 C7 #11 37 C8 #12 37 C9 #13 37 C10 #14 37 C11 #15 37 C12 #16 37 H1 #17 28 H2 #18 5 H3 #19 5 H4 #20 5 H5 #21 5 H6 #22 5 H7 #23 5 H8 #24 5 H9 #25 5 H10 #26 5 H11 #27 5 H12 #28 5 H13 #29 5 H14 #30 5 H15 #31 5 # symb S1 #1 S S2 #2 S=C O1 #3 O=CN N1 #4 NC=O C1 #5 CR C2 #6 CR C3 #7 CSS C4 #8 CR C5 #9 CR C6 #10 C=ON C7 #11 CB C8 #12 CB C9 #13 CB C10 #14 CB C11 #15 CB C12 #16 CB H1 #17 HNCO H2 #18 HC H3 #19 HC H4 #20 HC H5 #21 HC H6 #22 HC H7 #23 HC H8 #24 HC H9 #25 HC H10 #26 HC H11 #27 HC H12 #28 HC H13 #29 HC H14 #30 HC H15 #31 HC # char S1 #1 -0.371 S2 #2 -0.380 O1 #3 -0.570 N1 #4 -0.730 C1 #5 0.000 C2 #6 0.230 C3 #7 0.460 C4 #8 0.361 C5 #9 0.000 C6 #10 0.544 C7 #11 0.086 C8 #12 -0.150 C9 #13 -0.150 C10 #14 -0.150 C11 #15 -0.150 C12 #16 -0.150 H1 #17 0.370 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000 H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 H10 #26 0.000 H11 #27 0.150 H12 #28 0.150 H13 #29 0.150 H14 #30 0.150 H15 #31 0.150 # fchar S1 #1 0.000 S2 #2 0.000 O1 #3 0.000 N1 #4 0.000 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000 C9 #13 0.000 C10 #14 0.000 C11 #15 0.000 C12 #16 0.000 H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000 H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 H10 #26 0.000 H11 #27 0.000 H12 #28 0.000 H13 #29 0.000 H14 #30 0.000 H15 #31 0.000 model CITSED10 # ty N12 #1 55 C32 #2 57 N22 #3 55 O52 #4 6 H52 #5 21 H22 #6 36 H32 #7 5 H112 #8 36 H122 #9 36 # symb N12 #1 NCN+ C32 #2 CNN+ N22 #3 NCN+ O52 #4 -O- H52 #5 HO H22 #6 HNN+ H32 #7 HC H112 #8 HNN+ H122 #9 HNN+ # char N12 #1 -0.754 C32 #2 0.559 N22 #3 -0.537 O52 #4 -0.167 H52 #5 0.400 H22 #6 0.450 H32 #7 0.150 H112 #8 0.450 H122 #9 0.450 # fchar N12 #1 0.500 C32 #2 0.000 N22 #3 0.500 O52 #4 0.000 H52 #5 0.000 H22 #6 0.000 H32 #7 0.000 H112 #8 0.000 H122 #9 0.000 model CIVCEP02 RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 3 PI PAIR ON SP2-N 13 PI PAIR ON SP2-N 18 SUBRING 1 has 6 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING RING 3 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING RING 4 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING # ty O1 #1 7 O2 #2 6 N1 #3 10 C1 #4 3 C2 #5 1 C3 #6 22 C4 #7 22 H1 #8 5 H2 #9 5 H3 #10 5 H4 #11 5 H5 #12 5 N1A #13 10 C1B #14 3 C1A #15 3 C2A #16 1 O1B #17 7 N1B #18 10 O1A #19 7 C3A #20 22 H1A #21 5 H2A #22 5 C2B #23 1 O2A #24 6 C4A #25 22 H3A #26 5 C3B #27 22 H1B #28 5 H2B #29 5 H4A #30 5 H5A #31 5 O2B #32 6 C4B #33 22 H3B #34 5 H4B #35 5 H5B #36 5 # symb O1 #1 O=CN O2 #2 OR N1 #3 NC=O C1 #4 CONN C2 #5 CR C3 #6 CR3R C4 #7 CR3R H1 #8 HC H2 #9 HC H3 #10 HC H4 #11 HC H5 #12 HC N1A #13 NC=O C1B #14 CONN C1A #15 CONN C2A #16 CR O1B #17 O=CN N1B #18 NC=O O1A #19 O=CN C3A #20 CR3R H1A #21 HC H2A #22 HC C2B #23 CR O2A #24 OR C4A #25 CR3R H3A #26 HC C3B #27 CR3R H1B #28 HC H2B #29 HC H4A #30 HC H5A #31 HC O2B #32 OR C4B #33 CR3R H3B #34 HC H4B #35 HC H5B #36 HC # char O1 #1 -0.570 O2 #2 -0.296 N1 #3 -0.420 C1 #4 0.690 C2 #5 0.395 C3 #6 -0.047 C4 #7 -0.052 H1 #8 0.000 H2 #9 0.000 H3 #10 0.100 H4 #11 0.100 H5 #12 0.100 N1A #13 -0.420 C1B #14 0.690 C1A #15 0.690 C2A #16 0.395 O1B #17 -0.570 N1B #18 -0.420 O1A #19 -0.570 C3A #20 -0.047 H1A #21 0.000 H2A #22 0.000 C2B #23 0.395 O2A #24 -0.296 C4A #25 -0.052 H3A #26 0.100 C3B #27 -0.047 H1B #28 0.000 H2B #29 0.000 H4A #30 0.100 H5A #31 0.100 O2B #32 -0.296 C4B #33 -0.052 H3B #34 0.100 H4B #35 0.100 H5B #36 0.100 # fchar O1 #1 0.000 O2 #2 0.000 N1 #3 0.000 C1 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 H1 #8 0.000 H2 #9 0.000 H3 #10 0.000 H4 #11 0.000 H5 #12 0.000 N1A #13 0.000 C1B #14 0.000 C1A #15 0.000 C2A #16 0.000 O1B #17 0.000 N1B #18 0.000 O1A #19 0.000 C3A #20 0.000 H1A #21 0.000 H2A #22 0.000 C2B #23 0.000 O2A #24 0.000 C4A #25 0.000 H3A #26 0.000 C3B #27 0.000 H1B #28 0.000 H2B #29 0.000 H4A #30 0.000 H5A #31 0.000 O2B #32 0.000 C4B #33 0.000 H3B #34 0.000 H4B #35 0.000 H5B #36 0.000 model CIVLAU02 RING 1 HAS 3 SUBRINGS SUBRING 1 IS A 4-MEMBERED RING SUBRING 2 IS A 4-MEMBERED RING PI PAIR ON O OR S 6 PI PAIR ON O OR S 9 SUBRING 3 has 4 PI electrons # ty C1 #1 20 C2 #2 20 C3 #3 20 C4 #4 20 C5 #5 20 O1 #6 6 C6 #7 1 C7 #8 1 O2 #9 6 C8 #10 3 O3 #11 7 O4 #12 6 C9 #13 1 C10 #14 3 O5 #15 7 O6 #16 6 C11 #17 1 H1 #18 5 H2 #19 5 H3 #20 5 H4 #21 5 H5 #22 5 H6 #23 5 H7 #24 5 H8 #25 5 H9 #26 5 H10 #27 5 H11 #28 5 H12 #29 5 H13 #30 5 H14 #31 5 # symb C1 #1 CR4R C2 #2 CR4R C3 #3 CR4R C4 #4 CR4R C5 #5 CR4R O1 #6 OR C6 #7 CR C7 #8 CR O2 #9 OR C8 #10 COO O3 #11 O=CO O4 #12 OC=O C9 #13 CR C10 #14 COO O5 #15 O=CO O6 #16 OC=O C11 #17 CR H1 #18 HC H2 #19 HC H3 #20 HC H4 #21 HC H5 #22 HC H6 #23 HC H7 #24 HC H8 #25 HC H9 #26 HC H10 #27 HC H11 #28 HC H12 #29 HC H13 #30 HC H14 #31 HC # char C1 #1 0.000 C2 #2 0.053 C3 #3 0.000 C4 #4 0.053 C5 #5 0.516 O1 #6 -0.538 C6 #7 0.280 C7 #8 0.280 O2 #9 -0.538 C8 #10 0.667 O3 #11 -0.570 O4 #12 -0.430 C9 #13 0.280 C10 #14 0.667 O5 #15 -0.570 O6 #16 -0.430 C11 #17 0.280 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000 H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000 H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 H11 #28 0.000 H12 #29 0.000 H13 #30 0.000 H14 #31 0.000 # fchar C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 O1 #6 0.000 C6 #7 0.000 C7 #8 0.000 O2 #9 0.000 C8 #10 0.000 O3 #11 0.000 O4 #12 0.000 C9 #13 0.000 C10 #14 0.000 O5 #15 0.000 O6 #16 0.000 C11 #17 0.000 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000 H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000 H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 H11 #28 0.000 H12 #29 0.000 H13 #30 0.000 H14 #31 0.000 model CIXWAH RING 1 HAS 2 SUBRINGS PI PAIR ON O OR S 2 PI PAIR ON O OR S 4 SUBRING 1 has 4 PI electrons SUBRING 2 has 0 PI electrons # ty O1 #1 6 O2 #2 6 O3 #3 7 O4 #4 6 C1 #5 1 C2 #6 1 C3 #7 1 C4 #8 1 C5 #9 1 C6 #10 1 C7 #11 3 H1 #12 21 H11 #13 5 H12 #14 5 H2 #15 5 H31 #16 5 H32 #17 5 H4 #18 5 H51 #19 5 H52 #20 5 H6 #21 5 # symb O1 #1 OR O2 #2 OC=O O3 #3 O=CO O4 #4 OC=O C1 #5 CR C2 #6 CR C3 #7 CR C4 #8 CR C5 #9 CR C6 #10 CR C7 #11 COOO H1 #12 HOR H11 #13 HC H12 #14 HC H2 #15 HC H31 #16 HC H32 #17 HC H4 #18 HC H51 #19 HC H52 #20 HC H6 #21 HC # char O1 #1 -0.680 O2 #2 -0.430 O3 #3 -0.570 O4 #4 -0.430 C1 #5 0.000 C2 #6 0.280 C3 #7 0.000 C4 #8 0.280 C5 #9 0.000 C6 #10 0.280 C7 #11 0.870 H1 #12 0.400 H11 #13 0.000 H12 #14 0.000 H2 #15 0.000 H31 #16 0.000 H32 #17 0.000 H4 #18 0.000 H51 #19 0.000 H52 #20 0.000 H6 #21 0.000 # fchar O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 O4 #4 0.000 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 H1 #12 0.000 H11 #13 0.000 H12 #14 0.000 H2 #15 0.000 H31 #16 0.000 H32 #17 0.000 H4 #18 0.000 H51 #19 0.000 H52 #20 0.000 H6 #21 0.000 model CIYNUT RING 1 HAS 3 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 6 PI electrons SUBRING 2 has 0 PI electrons PI PAIR ON O OR S 14 SUBRING 3 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 3 IS AROMATIC # ty S1 #1 44 O1 #2 7 N1 #3 65 N2 #4 65 C1 #5 64 C2 #6 64 C3 #7 3 C3B #8 3 C2B #9 64 O1B #10 7 C1B #11 64 N1B #12 65 N2B #13 65 S1B #14 44 # symb S1 #1 STHI O1 #2 O=CR N1 #3 N5A N2 #4 N5A C1 #5 C5B C2 #6 C5B C3 #7 C=OR C3B #8 C=OR C2B #9 C5B O1B #10 O=CR C1B #11 C5B N1B #12 N5A N2B #13 N5A S1B #14 STHI # char S1 #1 0.441 O1 #2 -0.570 N1 #3 -0.510 N2 #4 -0.510 C1 #5 0.203 C2 #6 0.203 C3 #7 0.742 C3B #8 0.742 C2B #9 0.203 O1B #10 -0.570 C1B #11 0.203 N1B #12 -0.510 N2B #13 -0.510 S1B #14 0.441 # fchar S1 #1 0.000 O1 #2 0.000 N1 #3 0.000 N2 #4 0.000 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C3B #8 0.000 C2B #9 0.000 O1B #10 0.000 C1B #11 0.000 N1B #12 0.000 N2B #13 0.000 S1B #14 0.000 model CIZFIA RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 5 SUBRING 1 has 4 PI electrons PI PAIR ON O OR S 2 PI PAIR ON SP2-N 5 SUBRING 2 has 4 PI electrons # ty S1 #1 17 O8 #2 6 O12 #3 7 O13 #4 7 N6 #5 10 C2 #6 1 C3 #7 2 C4 #8 2 C5 #9 1 C7 #10 3 C9 #11 1 C10 #12 1 C11 #13 1 C14 #14 1 H2 #15 5 H3 #16 5 H4 #17 5 H5 #18 5 H9 #19 5 H101 #20 5 H102 #21 5 H111 #22 5 H112 #23 5 H113 #24 5 H141 #25 5 H142 #26 5 H143 #27 5 # symb S1 #1 S=O O8 #2 OC=O O12 #3 O=S O13 #4 O=CN N6 #5 NC=O C2 #6 CR C3 #7 C=C C4 #8 C=C C5 #9 CR C7 #10 C=ON C9 #11 CR C10 #12 CR C11 #13 CR C14 #14 CR H2 #15 HC H3 #16 HC H4 #17 HC H5 #18 HC H9 #19 HC H101 #20 HC H102 #21 HC H111 #22 HC H112 #23 HC H113 #24 HC H141 #25 HC H142 #26 HC H143 #27 HC # char S1 #1 0.360 O8 #2 -0.430 O12 #3 -0.500 O13 #4 -0.570 N6 #5 -0.413 C2 #6 0.332 C3 #7 -0.288 C4 #8 -0.288 C5 #9 0.438 C7 #10 0.780 C9 #11 0.280 C10 #12 0.000 C11 #13 0.000 C14 #14 0.000 H2 #15 0.000 H3 #16 0.150 H4 #17 0.150 H5 #18 0.000 H9 #19 0.000 H101 #20 0.000 H102 #21 0.000 H111 #22 0.000 H112 #23 0.000 H113 #24 0.000 H141 #25 0.000 H142 #26 0.000 H143 #27 0.000 # fchar S1 #1 0.000 O8 #2 0.000 O12 #3 0.000 O13 #4 0.000 N6 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 C7 #10 0.000 C9 #11 0.000 C10 #12 0.000 C11 #13 0.000 C14 #14 0.000 H2 #15 0.000 H3 #16 0.000 H4 #17 0.000 H5 #18 0.000 H9 #19 0.000 H101 #20 0.000 H102 #21 0.000 H111 #22 0.000 H112 #23 0.000 H113 #24 0.000 H141 #25 0.000 H142 #26 0.000 H143 #27 0.000 model CIZJAW RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 4-MEMBERED RING # ty SI1 #1 19 SI3 #2 19 SI20 #3 19 SI40 #4 19 CL2 #5 12 CL4 #6 12 C2 #7 20 C4 #8 20 C11 #9 1 C12 #10 1 C21 #11 1 C22 #12 1 C23 #13 1 C31 #14 1 C32 #15 1 C41 #16 1 C42 #17 1 C43 #18 1 H1 #19 5 H2 #20 5 H3 #21 5 H4 #22 5 H5 #23 5 H6 #24 5 H7 #25 5 H8 #26 5 H9 #27 5 H10 #28 5 H11 #29 5 H12 #30 5 H13 #31 5 H14 #32 5 H15 #33 5 H16 #34 5 H17 #35 5 H18 #36 5 H19 #37 5 H20 #38 5 H21 #39 5 H22 #40 5 H23 #41 5 H24 #42 5 H25 #43 5 H26 #44 5 H27 #45 5 H28 #46 5 H29 #47 5 H30 #48 5 # symb SI1 #1 SI SI3 #2 SI SI20 #3 SI SI40 #4 SI CL2 #5 CL CL4 #6 CL C2 #7 CR4R C4 #8 CR4R C11 #9 CR C12 #10 CR C21 #11 CR C22 #12 CR C23 #13 CR C31 #14 CR C32 #15 CR C41 #16 CR C42 #17 CR C43 #18 CR H1 #19 HC H2 #20 HC H3 #21 HC H4 #22 HC H5 #23 HC H6 #24 HC H7 #25 HC H8 #26 HC H9 #27 HC H10 #28 HC H11 #29 HC H12 #30 HC H13 #31 HC H14 #32 HC H15 #33 HC H16 #34 HC H17 #35 HC H18 #36 HC H19 #37 HC H20 #38 HC H21 #39 HC H22 #40 HC H23 #41 HC H24 #42 HC H25 #43 HC H26 #44 HC H27 #45 HC H28 #46 HC H29 #47 HC H30 #48 HC # char SI1 #1 0.387 SI3 #2 0.387 SI20 #3 0.354 SI40 #4 0.354 CL2 #5 -0.290 CL4 #6 -0.290 C2 #7 -0.049 C4 #8 -0.049 C11 #9 -0.081 C12 #10 -0.081 C21 #11 -0.081 C22 #12 -0.081 C23 #13 -0.081 C31 #14 -0.081 C32 #15 -0.081 C41 #16 -0.081 C42 #17 -0.081 C43 #18 -0.081 H1 #19 0.000 H2 #20 0.000 H3 #21 0.000 H4 #22 0.000 H5 #23 0.000 H6 #24 0.000 H7 #25 0.000 H8 #26 0.000 H9 #27 0.000 H10 #28 0.000 H11 #29 0.000 H12 #30 0.000 H13 #31 0.000 H14 #32 0.000 H15 #33 0.000 H16 #34 0.000 H17 #35 0.000 H18 #36 0.000 H19 #37 0.000 H20 #38 0.000 H21 #39 0.000 H22 #40 0.000 H23 #41 0.000 H24 #42 0.000 H25 #43 0.000 H26 #44 0.000 H27 #45 0.000 H28 #46 0.000 H29 #47 0.000 H30 #48 0.000 # fchar SI1 #1 0.000 SI3 #2 0.000 SI20 #3 0.000 SI40 #4 0.000 CL2 #5 0.000 CL4 #6 0.000 C2 #7 0.000 C4 #8 0.000 C11 #9 0.000 C12 #10 0.000 C21 #11 0.000 C22 #12 0.000 C23 #13 0.000 C31 #14 0.000 C32 #15 0.000 C41 #16 0.000 C42 #17 0.000 C43 #18 0.000 H1 #19 0.000 H2 #20 0.000 H3 #21 0.000 H4 #22 0.000 H5 #23 0.000 H6 #24 0.000 H7 #25 0.000 H8 #26 0.000 H9 #27 0.000 H10 #28 0.000 H11 #29 0.000 H12 #30 0.000 H13 #31 0.000 H14 #32 0.000 H15 #33 0.000 H16 #34 0.000 H17 #35 0.000 H18 #36 0.000 H19 #37 0.000 H20 #38 0.000 H21 #39 0.000 H22 #40 0.000 H23 #41 0.000 H24 #42 0.000 H25 #43 0.000 H26 #44 0.000 H27 #45 0.000 H28 #46 0.000 H29 #47 0.000 H30 #48 0.000 model CIZWUD RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty C2 #1 37 C3 #2 37 C4 #3 37 C5 #4 37 C6 #5 37 C7 #6 4 N1 #7 38 N2 #8 67 N3 #9 9 N4 #10 42 O1 #11 32 H3 #12 5 H4 #13 5 H5 #14 5 H6 #15 5 # symb C2 #1 CB C3 #2 CB C4 #3 CB C5 #4 CB C6 #5 CB C7 #6 CSP N1 #7 NPYD N2 #8 N2OX N3 #9 N=N N4 #10 NSP O1 #11 OXN H3 #12 HC H4 #13 HC H5 #14 HC H6 #15 HC # char C2 #1 0.282 C3 #2 -0.150 C4 #3 -0.150 C5 #4 -0.150 C6 #5 0.160 C7 #6 0.663 N1 #7 -0.620 N2 #8 0.868 N3 #9 -0.313 N4 #10 -0.557 O1 #11 -0.633 H3 #12 0.150 H4 #13 0.150 H5 #14 0.150 H6 #15 0.150 # fchar C2 #1 0.000 C3 #2 0.000 C4 #3 0.000 C5 #4 0.000 C6 #5 0.000 C7 #6 0.000 N1 #7 0.000 N2 #8 0.000 N3 #9 0.000 N4 #10 0.000 O1 #11 0.000 H3 #12 0.000 H4 #13 0.000 H5 #14 0.000 H6 #15 0.000 model CIZYEP RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty S1 #1 15 C1 #2 4 C2 #3 2 C3 #4 2 C7 #5 37 C8 #6 37 C9 #7 37 C10 #8 37 C11 #9 37 C12 #10 37 C4 #11 1 C5 #12 1 C6 #13 1 N2 #14 40 N1 #15 42 H8 #16 5 H9 #17 5 H10 #18 5 H11 #19 5 H12 #20 5 H41 #21 5 H42 #22 5 H43 #23 5 H51 #24 5 H52 #25 5 H53 #26 5 H61 #27 5 H62 #28 5 H63 #29 5 # symb S1 #1 S C1 #2 CSP C2 #3 C=C C3 #4 C=C C7 #5 CB C8 #6 CB C9 #7 CB C10 #8 CB C11 #9 CB C12 #10 CB C4 #11 CR C5 #12 CR C6 #13 CR N2 #14 NC=C N1 #15 NSP H8 #16 HC H9 #17 HC H10 #18 HC H11 #19 HC H12 #20 HC H41 #21 HC H42 #22 HC H43 #23 HC H51 #24 HC H52 #25 HC H53 #26 HC H61 #27 HC H62 #28 HC H63 #29 HC # char S1 #1 -0.331 C1 #2 0.492 C2 #3 0.037 C3 #4 0.201 C7 #5 0.028 C8 #6 -0.150 C9 #7 -0.150 C10 #8 -0.150 C11 #9 -0.150 C12 #10 -0.150 C4 #11 0.230 C5 #12 0.369 C6 #13 0.369 N2 #14 -0.838 N1 #15 -0.557 H8 #16 0.150 H9 #17 0.150 H10 #18 0.150 H11 #19 0.150 H12 #20 0.150 H41 #21 0.000 H42 #22 0.000 H43 #23 0.000 H51 #24 0.000 H52 #25 0.000 H53 #26 0.000 H61 #27 0.000 H62 #28 0.000 H63 #29 0.000 # fchar S1 #1 0.000 C1 #2 0.000 C2 #3 0.000 C3 #4 0.000 C7 #5 0.000 C8 #6 0.000 C9 #7 0.000 C10 #8 0.000 C11 #9 0.000 C12 #10 0.000 C4 #11 0.000 C5 #12 0.000 C6 #13 0.000 N2 #14 0.000 N1 #15 0.000 H8 #16 0.000 H9 #17 0.000 H10 #18 0.000 H11 #19 0.000 H12 #20 0.000 H41 #21 0.000 H42 #22 0.000 H43 #23 0.000 H51 #24 0.000 H52 #25 0.000 H53 #26 0.000 H61 #27 0.000 H62 #28 0.000 H63 #29 0.000 model CIZZUG RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS PI PAIR ON SP2-N 9 PI PAIR ON SP2-N 11 SUBRING 1 has 4 PI electrons # ty S1 #1 44 C2 #2 63 N3 #3 66 C4 #4 64 C5 #5 63 N6 #6 45 O7 #7 32 O8 #8 32 N9 #9 10 C10 #10 3 N11 #11 10 C12 #12 1 C13 #13 1 O14 #14 7 H4 #15 5 H11 #16 28 H121 #17 5 H122 #18 5 H131 #19 5 H132 #20 5 # symb S1 #1 STHI C2 #2 C5A N3 #3 N5B C4 #4 C5B C5 #5 C5A N6 #6 NO2 O7 #7 O2N O8 #8 O2N N9 #9 NC=O C10 #10 CONN N11 #11 NC=O C12 #12 CR C13 #13 CR O14 #14 O=CN H4 #15 HC H11 #16 HNCO H121 #17 HC H122 #18 HC H131 #19 HC H132 #20 HC # char S1 #1 -0.080 C2 #2 0.442 N3 #3 -0.565 C4 #4 0.077 C5 #5 0.120 N6 #6 0.960 O7 #7 -0.520 O8 #8 -0.520 N9 #9 -0.424 C10 #10 0.690 N11 #11 -0.730 C12 #12 0.300 C13 #13 0.300 O14 #14 -0.570 H4 #15 0.150 H11 #16 0.370 H121 #17 0.000 H122 #18 0.000 H131 #19 0.000 H132 #20 0.000 # fchar S1 #1 0.000 C2 #2 0.000 N3 #3 0.000 C4 #4 0.000 C5 #5 0.000 N6 #6 0.000 O7 #7 0.000 O8 #8 0.000 N9 #9 0.000 C10 #10 0.000 N11 #11 0.000 C12 #12 0.000 C13 #13 0.000 O14 #14 0.000 H4 #15 0.000 H11 #16 0.000 H121 #17 0.000 H122 #18 0.000 H131 #19 0.000 H132 #20 0.000 model COBKIN01 RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING # ty O1 #1 6 O2 #2 7 O3 #3 6 O4 #4 7 N1 #5 8 N2 #6 10 C1 #7 22 C2 #8 22 C3 #9 3 C4 #10 3 C5 #11 1 C6 #12 1 C7 #13 1 H1 #14 28 H2 #15 28 H3 #16 5 H4 #17 5 H5 #18 5 H6 #19 5 H7 #20 5 H8 #21 5 H9 #22 5 H10 #23 5 H11 #24 5 H12 #25 5 # symb O1 #1 OR O2 #2 O=CN O3 #3 OC=O O4 #4 O=CO N1 #5 NR N2 #6 NC=O C1 #7 CR3R C2 #8 CR3R C3 #9 C=ON C4 #10 COO C5 #11 CR C6 #12 CR C7 #13 CR H1 #14 HNCO H2 #15 HNCO H3 #16 HC H4 #17 HC H5 #18 HC H6 #19 HC H7 #20 HC H8 #21 HC H9 #22 HC H10 #23 HC H11 #24 HC H12 #25 HC # char O1 #1 -0.180 O2 #2 -0.570 O3 #3 -0.430 O4 #4 -0.570 N1 #5 -0.416 N2 #6 -0.800 C1 #7 0.158 C2 #8 -0.042 C3 #9 0.630 C4 #10 0.720 C5 #11 0.280 C6 #12 0.000 C7 #13 0.280 H1 #14 0.370 H2 #15 0.370 H3 #16 0.100 H4 #17 0.100 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000 H8 #21 0.000 H9 #22 0.000 H10 #23 0.000 H11 #24 0.000 H12 #25 0.000 # fchar O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 O4 #4 0.000 N1 #5 0.000 N2 #6 0.000 C1 #7 0.000 C2 #8 0.000 C3 #9 0.000 C4 #10 0.000 C5 #11 0.000 C6 #12 0.000 C7 #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000 H4 #17 0.000 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000 H8 #21 0.000 H9 #22 0.000 H10 #23 0.000 H11 #24 0.000 H12 #25 0.000 model COCXUN RING 1 HAS 2 SUBRINGS SUBRING 1 has 4 PI electrons SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC # ty C1 #1 3 C2 #2 2 C3 #3 2 C4 #4 3 C5 #5 37 C6 #6 37 C7 #7 37 C8 #8 37 C9 #9 37 C10 #10 37 C11 #11 4 C12 #12 4 N1 #13 42 N2 #14 9 N3 #15 42 N4 #16 9 H2 #17 5 H3 #18 5 H5 #19 5 H6 #20 5 H7 #21 5 H8 #22 5 # symb C1 #1 C=N C2 #2 C=C C3 #3 C=C C4 #4 C=N C5 #5 CB C6 #6 CB C7 #7 CB C8 #8 CB C9 #9 CB C10 #10 CB C11 #11 CSP C12 #12 CSP N1 #13 NSP N2 #14 N=C N3 #15 NSP N4 #16 N=C H2 #17 HC H3 #18 HC H5 #19 HC H6 #20 HC H7 #21 HC H8 #22 HC # char C1 #1 0.349 C2 #2 -0.136 C3 #3 -0.136 C4 #4 0.349 C5 #5 -0.150 C6 #6 -0.150 C7 #7 -0.150 C8 #8 -0.150 C9 #9 0.086 C10 #10 0.086 C11 #11 0.663 C12 #12 0.663 N1 #13 -0.557 N2 #14 -0.556 N3 #15 -0.557 N4 #16 -0.556 H2 #17 0.150 H3 #18 0.150 H5 #19 0.150 H6 #20 0.150 H7 #21 0.150 H8 #22 0.150 # fchar C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 C10 #10 0.000 C11 #11 0.000 C12 #12 0.000 N1 #13 0.000 N2 #14 0.000 N3 #15 0.000 N4 #16 0.000 H2 #17 0.000 H3 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 model COGDEH RING 1 HAS 4 SUBRINGS PI PAIR ON SP2-N 4 SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 4 SUBRING 2 has 6 PI electrons SUBRING 3 has 4 PI electrons SUBRING 4 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 4 IS AROMATIC # ty N1 #1 66 N2 #2 66 N3 #3 65 N4 #4 39 N5 #5 9 N6 #6 9 C1 #7 63 C2 #8 3 C3 #9 3 C4 #10 2 C5 #11 2 C6 #12 37 C7 #13 37 C8 #14 37 C9 #15 37 C10 #16 37 C11 #17 37 H4 #18 5 H5 #19 5 H8 #20 5 H9 #21 5 H10 #22 5 H11 #23 5 # symb N1 #1 N5B N2 #2 N5B N3 #3 N5A N4 #4 NPYL N5 #5 N=C N6 #6 N=C C1 #7 C5A C2 #8 C=N C3 #9 C=N C4 #10 C=C C5 #11 C=C C6 #12 CB C7 #13 CB C8 #14 CB C9 #15 CB C10 #16 CB C11 #17 CB H4 #18 HC H5 #19 HC H8 #20 HC H9 #21 HC H10 #22 HC H11 #23 HC # char N1 #1 -0.338 N2 #2 0.000 N3 #3 -0.418 N4 #4 0.772 N5 #5 -0.652 N6 #6 -0.576 C1 #7 0.312 C2 #8 0.436 C3 #9 0.364 C4 #10 -0.136 C5 #11 -0.178 C6 #12 0.028 C7 #13 0.086 C8 #14 -0.150 C9 #15 -0.150 C10 #16 -0.150 C11 #17 -0.150 H4 #18 0.150 H5 #19 0.150 H8 #20 0.150 H9 #21 0.150 H10 #22 0.150 H11 #23 0.150 # fchar N1 #1 0.000 N2 #2 0.000 N3 #3 0.000 N4 #4 0.000 N5 #5 0.000 N6 #6 0.000 C1 #7 0.000 C2 #8 0.000 C3 #9 0.000 C4 #10 0.000 C5 #11 0.000 C6 #12 0.000 C7 #13 0.000 C8 #14 0.000 C9 #15 0.000 C10 #16 0.000 C11 #17 0.000 H4 #18 0.000 H5 #19 0.000 H8 #20 0.000 H9 #21 0.000 H10 #22 0.000 H11 #23 0.000 model COGYAY RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 3 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty CL1 #1 12 N1 #2 65 N2 #3 39 N3 #4 65 C4 #5 64 C5 #6 64 C6 #7 37 C7 #8 37 C8 #9 37 C9 #10 37 C10 #11 37 C11 #12 37 H1 #13 5 H2 #14 5 H3 #15 5 H4 #16 5 H5 #17 5 H6 #18 5 # symb CL1 #1 CL N1 #2 N5A N2 #3 NPYL N3 #4 N5A C4 #5 C5B C5 #6 C5B C6 #7 CB C7 #8 CB C8 #9 CB C9 #10 CB C10 #11 CB C11 #12 CB H1 #13 HC H2 #14 HC H3 #15 HC H4 #16 HC H5 #17 HC H6 #18 HC # char CL1 #1 -0.123 N1 #2 -0.707 N2 #3 0.859 N3 #4 -0.707 C4 #5 0.412 C5 #6 0.139 C6 #7 -0.023 C7 #8 -0.150 C8 #9 -0.150 C9 #10 -0.150 C10 #11 -0.150 C11 #12 -0.150 H1 #13 0.150 H2 #14 0.150 H3 #15 0.150 H4 #16 0.150 H5 #17 0.150 H6 #18 0.150 # fchar CL1 #1 0.000 N1 #2 0.000 N2 #3 0.000 N3 #4 0.000 C4 #5 0.000 C5 #6 0.000 C6 #7 0.000 C7 #8 0.000 C8 #9 0.000 C9 #10 0.000 C10 #11 0.000 C11 #12 0.000 H1 #13 0.000 H2 #14 0.000 H3 #15 0.000 H4 #16 0.000 H5 #17 0.000 H6 #18 0.000 model COHKOZ RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty S1 #1 44 O9 #2 6 N2 #3 65 N4 #4 66 N7 #5 42 N11 #6 9 C3 #7 64 C5 #8 63 C6 #9 4 C8 #10 3 C10 #11 1 H11 #12 27 H101 #13 5 H102 #14 5 H103 #15 5 # symb S1 #1 STHI O9 #2 OC=N N2 #3 N5A N4 #4 N5B N7 #5 NSP N11 #6 N=C C3 #7 C5B C5 #8 C5A C6 #9 CSP C8 #10 C=N C10 #11 CR H11 #12 HN=C H101 #13 HC H102 #14 HC H103 #15 HC # char S1 #1 0.181 O9 #2 -0.430 N2 #3 -0.510 N4 #4 -0.565 N7 #5 -0.557 N11 #6 -0.850 C3 #7 0.535 C5 #8 0.293 C6 #9 0.538 C8 #10 0.685 C10 #11 0.280 H11 #12 0.400 H101 #13 0.000 H102 #14 0.000 H103 #15 0.000 # fchar S1 #1 0.000 O9 #2 0.000 N2 #3 0.000 N4 #4 0.000 N7 #5 0.000 N11 #6 0.000 C3 #7 0.000 C5 #8 0.000 C6 #9 0.000 C8 #10 0.000 C10 #11 0.000 H11 #12 0.000 H101 #13 0.000 H102 #14 0.000 H103 #15 0.000 model COJFIQ RING 1 HAS 2 SUBRINGS SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 10 SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 2 IS AROMATIC RING 1 HAS 2 SUBRINGS SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 10 SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 2 IS AROMATIC # ty N1 #1 58 C2 #2 37 N3 #3 38 C4 #4 78 C5 #5 78 C6 #6 37 N6 #7 40 N7 #8 81 C8 #9 80 N9 #10 81 C10 #11 1 C11 #12 1 H1 #13 36 H7 #14 36 H8 #15 5 H9 #16 36 H10 #17 5 H11 #18 5 H12 #19 5 H13 #20 5 H14 #21 5 H15 #22 5 H2 #23 5 # symb N1 #1 NPD+ C2 #2 CB N3 #3 NPYD C4 #4 C5 C5 #5 C5 C6 #6 CB N6 #7 NC=N N7 #8 NIM+ C8 #9 CIM+ N9 #10 NIM+ C10 #11 CR C11 #12 CR H1 #13 HPD+ H7 #14 HIM+ H8 #15 HC H9 #16 HIM+ H10 #17 HC H11 #18 HC H12 #19 HC H13 #20 HC H14 #21 HC H15 #22 HC H2 #23 HC # char N1 #1 -0.179 C2 #2 0.521 N3 #3 -0.579 C4 #4 0.619 C5 #5 0.309 C6 #6 0.502 N6 #7 -0.838 N7 #8 -0.700 C8 #9 0.650 N9 #10 -0.700 C10 #11 0.369 C11 #12 0.369 H1 #13 0.457 H7 #14 0.450 H8 #15 0.150 H9 #16 0.450 H10 #17 0.000 H11 #18 0.000 H12 #19 0.000 H13 #20 0.000 H14 #21 0.000 H15 #22 0.000 H2 #23 0.150 # fchar N1 #1 1.000 C2 #2 0.000 N3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 N6 #7 0.000 N7 #8 0.500 C8 #9 0.000 N9 #10 0.500 C10 #11 0.000 C11 #12 0.000 H1 #13 0.000 H7 #14 0.000 H8 #15 0.000 H9 #16 0.000 H10 #17 0.000 H11 #18 0.000 H12 #19 0.000 H13 #20 0.000 H14 #21 0.000 H15 #22 0.000 H2 #23 0.000 model COKDEL # ty S1 #1 17 O1 #2 7 O2 #3 6 C1 #4 1 C2 #5 1 C3 #6 4 C4 #7 4 C5 #8 1 C6 #9 1 C7 #10 1 C8 #11 1 H2 #12 5 H4 #13 5 H11 #14 5 H12 #15 5 H13 #16 5 H61 #17 5 H62 #18 5 H63 #19 5 H71 #20 5 H72 #21 5 H73 #22 5 H81 #23 5 H82 #24 5 H83 #25 5 # symb S1 #1 S=O O1 #2 O=S O2 #3 OS=O C1 #4 CR C2 #5 CR C3 #6 CSP C4 #7 CSP C5 #8 CR C6 #9 CR C7 #10 CR C8 #11 CR H2 #12 HC H4 #13 HC H11 #14 HC H12 #15 HC H13 #16 HC H61 #17 HC H62 #18 HC H63 #19 HC H71 #20 HC H72 #21 HC H73 #22 HC H81 #23 HC H82 #24 HC H83 #25 HC # char S1 #1 0.359 O1 #2 -0.500 O2 #3 -0.332 C1 #4 0.194 C2 #5 0.480 C3 #6 -0.200 C4 #7 -0.177 C5 #8 0.000 C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 H2 #12 0.000 H4 #13 0.177 H11 #14 0.000 H12 #15 0.000 H13 #16 0.000 H61 #17 0.000 H62 #18 0.000 H63 #19 0.000 H71 #20 0.000 H72 #21 0.000 H73 #22 0.000 H81 #23 0.000 H82 #24 0.000 H83 #25 0.000 # fchar S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 C1 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 H2 #12 0.000 H4 #13 0.000 H11 #14 0.000 H12 #15 0.000 H13 #16 0.000 H61 #17 0.000 H62 #18 0.000 H63 #19 0.000 H71 #20 0.000 H72 #21 0.000 H73 #22 0.000 H81 #23 0.000 H82 #24 0.000 H83 #25 0.000 model COKROJ RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 11 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty H1 #1 5 H2 #2 5 H3 #3 5 H4 #4 5 H5 #5 5 H6 #6 5 H7 #7 5 H8 #8 5 H9 #9 28 H10 #10 28 O1 #11 59 N1 #12 65 C1 #13 64 C2 #14 64 C3 #15 63 C4 #16 1 N2 #17 62 C5 #18 37 C6 #19 37 C7 #20 37 C8 #21 37 C9 #22 37 C10 #23 37 N3 #24 40 O2 #25 32 O3 #26 32 S1 #27 18 # symb H1 #1 HC H2 #2 HC H3 #3 HC H4 #4 HC H5 #5 HC H6 #6 HC H7 #7 HC H8 #8 HC H9 #9 HNCC H10 #10 HNCC O1 #11 OFUR N1 #12 N5A C1 #13 C5B C2 #14 C5B C3 #15 C5A C4 #16 CR N2 #17 NM C5 #18 CB C6 #19 CB C7 #20 CB C8 #21 CB C9 #22 CB C10 #23 CB N3 #24 NC=C O2 #25 O2S O3 #26 O2S S1 #27 SO2N # char H1 #1 0.150 H2 #2 0.000 H3 #3 0.000 H4 #4 0.000 H5 #5 0.150 H6 #6 0.150 H7 #7 0.150 H8 #8 0.150 H9 #9 0.400 H10 #10 0.400 O1 #11 -0.019 N1 #12 -0.410 C1 #13 -0.017 C2 #14 -0.150 C3 #15 -0.040 C4 #16 0.180 N2 #17 -0.234 C5 #18 -0.009 C6 #19 -0.150 C7 #20 -0.150 C8 #21 0.100 C9 #22 -0.150 C10 #23 -0.150 N3 #24 -0.900 O2 #25 -0.650 O3 #26 -0.650 S1 #27 0.849 # fchar H1 #1 0.000 H2 #2 0.000 H3 #3 0.000 H4 #4 0.000 H5 #5 0.000 H6 #6 0.000 H7 #7 0.000 H8 #8 0.000 H9 #9 0.000 H10 #10 0.000 O1 #11 0.000 N1 #12 0.000 C1 #13 0.000 C2 #14 0.000 C3 #15 0.000 C4 #16 0.000 N2 #17 -1.000 C5 #18 0.000 C6 #19 0.000 C7 #20 0.000 C8 #21 0.000 C9 #22 0.000 C10 #23 0.000 N3 #24 0.000 O2 #25 0.000 O3 #26 0.000 S1 #27 0.000 model COLZUY RING 1 HAS 3 SUBRINGS PI PAIR ON SP2-N 4 PI PAIR ON SP2-N 7 SUBRING 1 has 4 PI electrons PI PAIR ON SP2-N 10 PI PAIR ON SP2-N 15 SUBRING 3 has 4 PI electrons # ty P1 #1 26 C1 #2 1 C2 #3 1 N1 #4 8 C3 #5 1 C4 #6 1 N2 #7 8 C5 #8 1 C6 #9 1 N2B #10 8 C4B #11 1 P1B #12 26 C5B #13 1 C3B #14 1 N1B #15 8 C6B #16 1 C1B #17 1 C2B #18 1 H1 #19 5 H2 #20 5 H3 #21 5 H4 #22 5 H5 #23 5 H6 #24 5 H7 #25 5 H8 #26 5 H9 #27 5 H10 #28 5 H11 #29 5 H12 #30 5 H13 #31 5 H14 #32 5 H15 #33 5 H16 #34 5 H17 #35 5 H18 #36 5 H19 #37 5 H20 #38 5 H21 #39 5 H22 #40 5 H23 #41 5 H24 #42 5 H25 #43 5 H26 #44 5 # symb P1 #1 P C1 #2 CR C2 #3 CR N1 #4 NR C3 #5 CR C4 #6 CR N2 #7 NR C5 #8 CR C6 #9 CR N2B #10 NR C4B #11 CR P1B #12 P C5B #13 CR C3B #14 CR N1B #15 NR C6B #16 CR C1B #17 CR C2B #18 CR H1 #19 HC H2 #20 HC H3 #21 HC H4 #22 HC H5 #23 HC H6 #24 HC H7 #25 HC H8 #26 HC H9 #27 HC H10 #28 HC H11 #29 HC H12 #30 HC H13 #31 HC H14 #32 HC H15 #33 HC H16 #34 HC H17 #35 HC H18 #36 HC H19 #37 HC H20 #38 HC H21 #39 HC H22 #40 HC H23 #41 HC H24 #42 HC H25 #43 HC H26 #44 HC # char P1 #1 0.055 C1 #2 0.000 C2 #3 0.270 N1 #4 -0.651 C3 #5 0.270 C4 #6 0.270 N2 #7 -0.651 C5 #8 0.270 C6 #9 0.167 N2B #10 -0.651 C4B #11 0.270 P1B #12 0.055 C5B #13 0.270 C3B #14 0.270 N1B #15 -0.651 C6B #16 0.167 C1B #17 0.000 C2B #18 0.270 H1 #19 0.000 H2 #20 0.000 H3 #21 0.000 H4 #22 0.000 H5 #23 0.000 H6 #24 0.000 H7 #25 0.000 H8 #26 0.000 H9 #27 0.000 H10 #28 0.000 H11 #29 0.000 H12 #30 0.000 H13 #31 0.000 H14 #32 0.000 H15 #33 0.000 H16 #34 0.000 H17 #35 0.000 H18 #36 0.000 H19 #37 0.000 H20 #38 0.000 H21 #39 0.000 H22 #40 0.000 H23 #41 0.000 H24 #42 0.000 H25 #43 0.000 H26 #44 0.000 # fchar P1 #1 0.000 C1 #2 0.000 C2 #3 0.000 N1 #4 0.000 C3 #5 0.000 C4 #6 0.000 N2 #7 0.000 C5 #8 0.000 C6 #9 0.000 N2B #10 0.000 C4B #11 0.000 P1B #12 0.000 C5B #13 0.000 C3B #14 0.000 N1B #15 0.000 C6B #16 0.000 C1B #17 0.000 C2B #18 0.000 H1 #19 0.000 H2 #20 0.000 H3 #21 0.000 H4 #22 0.000 H5 #23 0.000 H6 #24 0.000 H7 #25 0.000 H8 #26 0.000 H9 #27 0.000 H10 #28 0.000 H11 #29 0.000 H12 #30 0.000 H13 #31 0.000 H14 #32 0.000 H15 #33 0.000 H16 #34 0.000 H17 #35 0.000 H18 #36 0.000 H19 #37 0.000 H20 #38 0.000 H21 #39 0.000 H22 #40 0.000 H23 #41 0.000 H24 #42 0.000 H25 #43 0.000 H26 #44 0.000 model COMDIR RING 1 HAS 3 SUBRINGS SUBRING 1 has 2 PI electrons SUBRING 2 has 0 PI electrons SUBRING 3 has 2 PI electrons # ty BR1 #1 13 BR2 #2 13 O1 #3 7 O2 #4 7 C1 #5 3 C2 #6 2 C3 #7 2 C4 #8 3 C5 #9 1 C6 #10 1 C7 #11 1 C8 #12 2 C9 #13 2 C10 #14 1 C11 #15 1 H2 #16 5 H7 #17 5 H10 #18 5 H5 #19 5 H8 #20 5 H9 #21 5 H11 #22 5 H11_ #23 5 # symb BR1 #1 BR BR2 #2 BR O1 #3 O=CR O2 #4 O=CR C1 #5 C=OR C2 #6 C=C C3 #7 C=C C4 #8 C=OR C5 #9 CR C6 #10 CR C7 #11 CR C8 #12 C=C C9 #13 C=C C10 #14 CR C11 #15 CR H2 #16 HC H7 #17 HC H10 #18 HC H5 #19 HC H8 #20 HC H9 #21 HC H11 #22 HC H11_ #23 HC # char BR1 #1 -0.110 BR2 #2 -0.230 O1 #3 -0.570 O2 #4 -0.570 C1 #5 0.495 C2 #6 -0.136 C3 #7 0.124 C4 #8 0.495 C5 #9 0.061 C6 #10 0.291 C7 #11 0.138 C8 #12 -0.288 C9 #13 -0.288 C10 #14 0.138 C11 #15 0.000 H2 #16 0.150 H7 #17 0.000 H10 #18 0.000 H5 #19 0.000 H8 #20 0.150 H9 #21 0.150 H11 #22 0.000 H11_ #23 0.000 # fchar BR1 #1 0.000 BR2 #2 0.000 O1 #3 0.000 O2 #4 0.000 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000 C9 #13 0.000 C10 #14 0.000 C11 #15 0.000 H2 #16 0.000 H7 #17 0.000 H10 #18 0.000 H5 #19 0.000 H8 #20 0.000 H9 #21 0.000 H11 #22 0.000 H11_ #23 0.000 model COMKAQ RING 1 HAS 2 SUBRINGS SUBRING 2 IS A 4-MEMBERED RING PI PAIR ON O OR S 3 SUBRING 1 has 2 PI electrons # ty C1 #1 3 O1 #2 7 O2 #3 6 C2 #4 1 C3 #5 20 C4 #6 20 C5 #7 20 C6 #8 20 C7 #9 4 N1 #10 42 H1 #11 5 H2 #12 5 H3 #13 5 H4 #14 5 H5 #15 5 H6 #16 5 H7 #17 5 # symb C1 #1 COO O1 #2 O=CO O2 #3 OC=O C2 #4 CR C3 #5 CR4R C4 #6 CR4R C5 #7 CR4R C6 #8 CR4R C7 #9 CSP N1 #10 NSP H1 #11 HC H2 #12 HC H3 #13 HC H4 #14 HC H5 #15 HC H6 #16 HC H7 #17 HC # char C1 #1 0.667 O1 #2 -0.570 O2 #3 -0.430 C2 #4 0.280 C3 #5 0.000 C4 #6 0.000 C5 #7 0.181 C6 #8 0.053 C7 #9 0.376 N1 #10 -0.557 H1 #11 0.000 H2 #12 0.000 H3 #13 0.000 H4 #14 0.000 H5 #15 0.000 H6 #16 0.000 H7 #17 0.000 # fchar C1 #1 0.000 O1 #2 0.000 O2 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000 C7 #9 0.000 N1 #10 0.000 H1 #11 0.000 H2 #12 0.000 H3 #13 0.000 H4 #14 0.000 H5 #15 0.000 H6 #16 0.000 H7 #17 0.000 model COMWOQ RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 1 SUBRING 1 has 6 PI electrons SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 2 IS AROMATIC # ty N1 #1 39 C2 #2 63 C3 #3 64 C4 #4 37 C5 #5 37 C6 #6 37 C7 #7 37 C8 #8 63 C9 #9 64 C10 #10 3 O11 #11 7 H12 #12 23 H13 #13 5 H14 #14 5 H15 #15 5 H16 #16 5 H17 #17 5 H18 #18 5 # symb N1 #1 NPYL C2 #2 C5A C3 #3 C5B C4 #4 CB C5 #5 CB C6 #6 CB C7 #7 CB C8 #8 C5A C9 #9 C5B C10 #10 C=OR O11 #11 O=CR H12 #12 HPYL H13 #13 HC H14 #14 HC H15 #15 HC H16 #16 HC H17 #17 HC H18 #18 HC # char N1 #1 0.033 C2 #2 -0.302 C3 #3 -0.086 C4 #4 -0.150 C5 #5 -0.150 C6 #6 -0.150 C7 #7 -0.150 C8 #8 -0.152 C9 #9 0.000 C10 #10 0.596 O11 #11 -0.570 H12 #12 0.270 H13 #13 0.150 H14 #14 0.150 H15 #15 0.150 H16 #16 0.150 H17 #17 0.150 H18 #18 0.060 # fchar N1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 C10 #10 0.000 O11 #11 0.000 H12 #12 0.000 H13 #13 0.000 H14 #14 0.000 H15 #15 0.000 H16 #16 0.000 H17 #17 0.000 H18 #18 0.000 model COMWUW RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 1 SUBRING 1 has 6 PI electrons SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 2 IS AROMATIC # ty N1 #1 39 N11 #2 8 C2 #3 63 C3 #4 64 C4 #5 37 C5 #6 37 C6 #7 37 C7 #8 37 C8 #9 63 C9 #10 64 C10 #11 1 C12 #12 1 C13 #13 1 H14 #14 23 H15 #15 5 H16 #16 5 H17 #17 5 H18 #18 5 H19 #19 5 H20 #20 5 H21 #21 5 H22 #22 5 H23 #23 5 H24 #24 5 H25 #25 5 H26 #26 5 H27 #27 5 # symb N1 #1 NPYL N11 #2 NR C2 #3 C5A C3 #4 C5B C4 #5 CB C5 #6 CB C6 #7 CB C7 #8 CB C8 #9 C5A C9 #10 C5B C10 #11 CR C12 #12 CR C13 #13 CR H14 #14 HPYL H15 #15 HC H16 #16 HC H17 #17 HC H18 #18 HC H19 #19 HC H20 #20 HC H21 #21 HC H22 #22 HC H23 #23 HC H24 #24 HC H25 #25 HC H26 #26 HC H27 #27 HC # char N1 #1 0.033 N11 #2 -0.810 C2 #3 -0.302 C3 #4 -0.181 C4 #5 -0.150 C5 #6 -0.150 C6 #7 -0.150 C7 #8 -0.150 C8 #9 -0.152 C9 #10 0.000 C10 #11 0.451 C12 #12 0.270 C13 #13 0.270 H14 #14 0.270 H15 #15 0.150 H16 #16 0.150 H17 #17 0.150 H18 #18 0.150 H19 #19 0.150 H20 #20 0.000 H21 #21 0.000 H22 #22 0.000 H23 #23 0.000 H24 #24 0.000 H25 #25 0.000 H26 #26 0.000 H27 #27 0.000 # fchar N1 #1 0.000 N11 #2 0.000 C2 #3 0.000 C3 #4 0.000 C4 #5 0.000 C5 #6 0.000 C6 #7 0.000 C7 #8 0.000 C8 #9 0.000 C9 #10 0.000 C10 #11 0.000 C12 #12 0.000 C13 #13 0.000 H14 #14 0.000 H15 #15 0.000 H16 #16 0.000 H17 #17 0.000 H18 #18 0.000 H19 #19 0.000 H20 #20 0.000 H21 #21 0.000 H22 #22 0.000 H23 #23 0.000 H24 #24 0.000 H25 #25 0.000 H26 #26 0.000 H27 #27 0.000 model CONBAI RING 1 HAS 3 SUBRINGS SUBRING 2 IS A 4-MEMBERED RING PI PAIR ON SP2-N 1 PI PAIR ON SP2-N 5 SUBRING 1 has 4 PI electrons PI PAIR ON SP2-N 12 PI PAIR ON SP2-N 16 SUBRING 3 has 4 PI electrons # ty N1 #1 10 C1 #2 1 C2 #3 3 O2 #4 7 N3 #5 10 C3 #6 1 C4 #7 3 O4 #8 7 C5 #9 20 F5 #10 11 C6 #11 20 N1_ #12 10 C1_ #13 1 C2_ #14 3 O2_ #15 7 N3_ #16 10 C3_ #17 1 C4_ #18 3 O4_ #19 7 C5_ #20 20 F5_ #21 11 C6_ #22 20 H11 #23 5 H12 #24 5 H13 #25 5 H31 #26 5 H32 #27 5 H33 #28 5 H6 #29 5 H14 #30 5 H15 #31 5 H16 #32 5 H34 #33 5 H35 #34 5 H36 #35 5 H6_ #36 5 # symb N1 #1 NC=O C1 #2 CR C2 #3 CONN O2 #4 O=CN N3 #5 NC=O C3 #6 CR C4 #7 C=ON O4 #8 O=CN C5 #9 CR4R F5 #10 F C6 #11 CR4R N1_ #12 NC=O C1_ #13 CR C2_ #14 CONN O2_ #15 O=CN N3_ #16 NC=O C3_ #17 CR C4_ #18 C=ON O4_ #19 O=CN C5_ #20 CR4R F5_ #21 F C6_ #22 CR4R H11 #23 HC H12 #24 HC H13 #25 HC H31 #26 HC H32 #27 HC H33 #28 HC H6 #29 HC H14 #30 HC H15 #31 HC H16 #32 HC H34 #33 HC H35 #34 HC H36 #35 HC H6_ #36 HC # char N1 #1 -0.585 C1 #2 0.300 C2 #3 0.690 O2 #4 -0.570 N3 #5 -0.420 C3 #6 0.300 C4 #7 0.577 O4 #8 -0.570 C5 #9 0.351 F5 #10 -0.298 C6 #11 0.225 N1_ #12 -0.585 C1_ #13 0.300 C2_ #14 0.690 O2_ #15 -0.570 N3_ #16 -0.420 C3_ #17 0.300 C4_ #18 0.577 O4_ #19 -0.570 C5_ #20 0.351 F5_ #21 -0.298 C6_ #22 0.225 H11 #23 0.000 H12 #24 0.000 H13 #25 0.000 H31 #26 0.000 H32 #27 0.000 H33 #28 0.000 H6 #29 0.000 H14 #30 0.000 H15 #31 0.000 H16 #32 0.000 H34 #33 0.000 H35 #34 0.000 H36 #35 0.000 H6_ #36 0.000 # fchar N1 #1 0.000 C1 #2 0.000 C2 #3 0.000 O2 #4 0.000 N3 #5 0.000 C3 #6 0.000 C4 #7 0.000 O4 #8 0.000 C5 #9 0.000 F5 #10 0.000 C6 #11 0.000 N1_ #12 0.000 C1_ #13 0.000 C2_ #14 0.000 O2_ #15 0.000 N3_ #16 0.000 C3_ #17 0.000 C4_ #18 0.000 O4_ #19 0.000 C5_ #20 0.000 F5_ #21 0.000 C6_ #22 0.000 H11 #23 0.000 H12 #24 0.000 H13 #25 0.000 H31 #26 0.000 H32 #27 0.000 H33 #28 0.000 H6 #29 0.000 H14 #30 0.000 H15 #31 0.000 H16 #32 0.000 H34 #33 0.000 H35 #34 0.000 H36 #35 0.000 H6_ #36 0.000 model CONFAM # ty S1 #1 16 C1 #2 3 C2 #3 1 O1 #4 6 N1 #5 10 H1 #6 5 H2 #7 5 H3 #8 5 H4 #9 28 H5 #10 28 # symb S1 #1 S=C C1 #2 C=SN C2 #3 CR O1 #4 OC=S N1 #5 NC=S H1 #6 HC H2 #7 HC H3 #8 HC H4 #9 HNCS H5 #10 HNCS # char S1 #1 -0.380 C1 #2 0.590 C2 #3 0.280 O1 #4 -0.430 N1 #5 -0.800 H1 #6 0.000 H2 #7 0.000 H3 #8 0.000 H4 #9 0.370 H5 #10 0.370 # fchar S1 #1 0.000 C1 #2 0.000 C2 #3 0.000 O1 #4 0.000 N1 #5 0.000 H1 #6 0.000 H2 #7 0.000 H3 #8 0.000 H4 #9 0.000 H5 #10 0.000 model CONLIA RING 1 HAS 1 SUBRINGS SUBRING 1 has 0 PI electrons # ty N1 #1 34 N2 #2 34 C1 #3 1 C2 #4 1 C3 #5 1 C5 #6 1 C6 #7 1 C7 #8 1 C8 #9 1 H1 #10 5 H2 #11 5 H3 #12 5 H4 #13 5 H5 #14 5 H6 #15 5 H9 #16 5 H10 #17 5 H11 #18 5 H12 #19 5 H13 #20 5 H14 #21 5 H15 #22 5 H16 #23 5 H17 #24 5 H18 #25 5 H19 #26 5 H20 #27 5 # symb N1 #1 NR+ N2 #2 NR+ C1 #3 CR C2 #4 CR C3 #5 CR C5 #6 CR C6 #7 CR C7 #8 CR C8 #9 CR H1 #10 HC H2 #11 HC H3 #12 HC H4 #13 HC H5 #14 HC H6 #15 HC H9 #16 HC H10 #17 HC H11 #18 HC H12 #19 HC H13 #20 HC H14 #21 HC H15 #22 HC H16 #23 HC H17 #24 HC H18 #25 HC H19 #26 HC H20 #27 HC # char N1 #1 -1.012 N2 #2 -1.012 C1 #3 0.503 C2 #4 0.503 C3 #5 1.006 C5 #6 0.503 C6 #7 0.503 C7 #8 0.503 C8 #9 0.503 H1 #10 0.000 H2 #11 0.000 H3 #12 0.000 H4 #13 0.000 H5 #14 0.000 H6 #15 0.000 H9 #16 0.000 H10 #17 0.000 H11 #18 0.000 H12 #19 0.000 H13 #20 0.000 H14 #21 0.000 H15 #22 0.000 H16 #23 0.000 H17 #24 0.000 H18 #25 0.000 H19 #26 0.000 H20 #27 0.000 # fchar N1 #1 1.000 N2 #2 1.000 C1 #3 0.000 C2 #4 0.000 C3 #5 0.000 C5 #6 0.000 C6 #7 0.000 C7 #8 0.000 C8 #9 0.000 H1 #10 0.000 H2 #11 0.000 H3 #12 0.000 H4 #13 0.000 H5 #14 0.000 H6 #15 0.000 H9 #16 0.000 H10 #17 0.000 H11 #18 0.000 H12 #19 0.000 H13 #20 0.000 H14 #21 0.000 H15 #22 0.000 H16 #23 0.000 H17 #24 0.000 H18 #25 0.000 H19 #26 0.000 H20 #27 0.000 model CORDOC RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty S1 #1 18 CL1 #2 12 C1 #3 1 C2 #4 1 C3 #5 3 C4 #6 37 C5 #7 37 C6 #8 37 C7 #9 37 C8 #10 37 C9 #11 37 O1 #12 32 O2 #13 32 O3 #14 7 H11 #15 5 H12 #16 5 H13 #17 5 H21 #18 5 H51 #19 5 H61 #20 5 H71 #21 5 H81 #22 5 H91 #23 5 # symb S1 #1 SO2 CL1 #2 CL C1 #3 CR C2 #4 CR C3 #5 C=OR C4 #6 CB C5 #7 CB C6 #8 CB C7 #9 CB C8 #10 CB C9 #11 CB O1 #12 O2S O2 #13 O2S O3 #14 O=CR H11 #15 HC H12 #16 HC H13 #17 HC H21 #18 HC H51 #19 HC H61 #20 HC H71 #21 HC H81 #22 HC H91 #23 HC # char S1 #1 1.090 CL1 #2 -0.290 C1 #3 0.105 C2 #4 0.456 C3 #5 0.423 C4 #6 0.086 C5 #7 -0.150 C6 #8 -0.150 C7 #9 -0.150 C8 #10 -0.150 C9 #11 -0.150 O1 #12 -0.650 O2 #13 -0.650 O3 #14 -0.570 H11 #15 0.000 H12 #16 0.000 H13 #17 0.000 H21 #18 0.000 H51 #19 0.150 H61 #20 0.150 H71 #21 0.150 H81 #22 0.150 H91 #23 0.150 # fchar S1 #1 0.000 CL1 #2 0.000 C1 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000 C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 O1 #12 0.000 O2 #13 0.000 O3 #14 0.000 H11 #15 0.000 H12 #16 0.000 H13 #17 0.000 H21 #18 0.000 H51 #19 0.000 H61 #20 0.000 H71 #21 0.000 H81 #22 0.000 H91 #23 0.000 model CORWUB10 # ty S13 #1 72 S23 #2 72 C13 #3 41 N13 #4 10 C23 #5 3 O13 #6 7 H13 #7 28 H23 #8 5 # symb S13 #1 S2CM S23 #2 S2CM C13 #3 CS2M N13 #4 NC=O C23 #5 C=ON O13 #6 O=CN H13 #7 HNCO H23 #8 HC # char S13 #1 -0.750 S23 #2 -0.750 C13 #3 0.796 N13 #4 -0.726 C23 #5 0.570 O13 #6 -0.570 H13 #7 0.370 H23 #8 0.060 # fchar S13 #1 -0.500 S23 #2 -0.500 C13 #3 0.000 N13 #4 0.000 C23 #5 0.000 O13 #6 0.000 H13 #7 0.000 H23 #8 0.000 model COSFAR RING 1 HAS 2 SUBRINGS PI PAIR ON O OR S 1 PI PAIR ON SP2-N 3 SUBRING 1 has 6 PI electrons SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC # ty S1 #1 15 O1 #2 7 N1 #3 10 C1 #4 37 C2 #5 37 C3 #6 37 C4 #7 37 C5 #8 37 C6 #9 37 C7 #10 3 C8 #11 1 H1 #12 5 H2 #13 5 H3 #14 5 H4 #15 5 H11 #16 5 H22 #17 5 H33 #18 5 # symb S1 #1 S O1 #2 O=CN N1 #3 NC=O C1 #4 CB C2 #5 CB C3 #6 CB C4 #7 CB C5 #8 CB C6 #9 CB C7 #10 C=ON C8 #11 CR H1 #12 HC H2 #13 HC H3 #14 HC H4 #15 HC H11 #16 HC H22 #17 HC H33 #18 HC # char S1 #1 -0.242 O1 #2 -0.570 N1 #3 -0.477 C1 #4 -0.150 C2 #5 -0.150 C3 #6 -0.150 C4 #7 -0.150 C5 #8 0.117 C6 #9 0.102 C7 #10 0.771 C8 #11 0.300 H1 #12 0.150 H2 #13 0.150 H3 #14 0.150 H4 #15 0.150 H11 #16 0.000 H22 #17 0.000 H33 #18 0.000 # fchar S1 #1 0.000 O1 #2 0.000 N1 #3 0.000 C1 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 H1 #12 0.000 H2 #13 0.000 H3 #14 0.000 H4 #15 0.000 H11 #16 0.000 H22 #17 0.000 H33 #18 0.000 model COSSEI # ty S1 #1 72 S2 #2 72 C1 #3 41 N1 #4 10 C2 #5 1 H1 #6 28 H21 #7 5 H22 #8 5 C2A #9 1 N1A #10 10 H21A #11 5 H22A #12 5 C1A #13 41 H1A #14 28 S1A #15 72 S2A #16 72 # symb S1 #1 S2CM S2 #2 S2CM C1 #3 CS2M N1 #4 NC=S C2 #5 CR H1 #6 HNCS H21 #7 HC H22 #8 HC C2A #9 CR N1A #10 NC=S H21A #11 HC H22A #12 HC C1A #13 CS2M H1A #14 HNCS S1A #15 S2CM S2A #16 S2CM # char S1 #1 -0.750 S2 #2 -0.750 C1 #3 0.796 N1 #4 -0.966 C2 #5 0.300 H1 #6 0.370 H21 #7 0.000 H22 #8 0.000 C2A #9 0.300 N1A #10 -0.966 H21A #11 0.000 H22A #12 0.000 C1A #13 0.796 H1A #14 0.370 S1A #15 -0.750 S2A #16 -0.750 # fchar S1 #1 -0.500 S2 #2 -0.500 C1 #3 0.000 N1 #4 0.000 C2 #5 0.000 H1 #6 0.000 H21 #7 0.000 H22 #8 0.000 C2A #9 0.000 N1A #10 0.000 H21A #11 0.000 H22A #12 0.000 C1A #13 0.000 H1A #14 0.000 S1A #15 -0.500 S2A #16 -0.500 model COSWIQ RING 1 HAS 1 SUBRINGS # ty N1 #1 9 C2 #2 3 C3 #3 2 C4 #4 2 C5 #5 2 C6 #6 2 C7 #7 2 C8 #8 2 O9 #9 6 C10 #10 1 C11 #11 4 N12 #12 42 C13 #13 2 C14 #14 2 H3 #15 5 H4 #16 5 H6 #17 5 H7 #18 5 H101 #19 5 H102 #20 5 H103 #21 5 H13 #22 5 H1 #23 5 H2 #24 5 # symb N1 #1 N=C C2 #2 C=N C3 #3 C=C C4 #4 C=C C5 #5 C=C C6 #6 C=C C7 #7 C=C C8 #8 C=C O9 #9 OC=N C10 #10 CR C11 #11 CSP N12 #12 NSP C13 #13 C=C C14 #14 C=C H3 #15 HC H4 #16 HC H6 #17 HC H7 #18 HC H101 #19 HC H102 #20 HC H103 #21 HC H13 #22 HC H1 #23 HC H2 #24 HC # char N1 #1 -0.621 C2 #2 0.586 C3 #3 -0.136 C4 #4 -0.150 C5 #5 0.065 C6 #6 -0.150 C7 #7 -0.150 C8 #8 0.171 O9 #9 -0.430 C10 #10 0.280 C11 #11 0.492 N12 #12 -0.557 C13 #13 -0.150 C14 #14 -0.300 H3 #15 0.150 H4 #16 0.150 H6 #17 0.150 H7 #18 0.150 H101 #19 0.000 H102 #20 0.000 H103 #21 0.000 H13 #22 0.150 H1 #23 0.150 H2 #24 0.150 # fchar N1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 O9 #9 0.000 C10 #10 0.000 C11 #11 0.000 N12 #12 0.000 C13 #13 0.000 C14 #14 0.000 H3 #15 0.000 H4 #16 0.000 H6 #17 0.000 H7 #18 0.000 H101 #19 0.000 H102 #20 0.000 H103 #21 0.000 H13 #22 0.000 H1 #23 0.000 H2 #24 0.000 model COTMON RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty N1 #1 8 N2 #2 10 C3 #3 3 N4 #4 10 C5 #5 37 C6 #6 37 C7 #7 37 C8 #8 37 C9 #9 37 C10 #10 37 CL1 #11 12 S1 #12 16 H11 #13 23 H21 #14 23 H2 #15 28 H4 #16 28 H6 #17 5 H7 #18 5 H9 #19 5 H10 #20 5 # symb N1 #1 NR N2 #2 NC=S C3 #3 C=SN N4 #4 NC=S C5 #5 CB C6 #6 CB C7 #7 CB C8 #8 CB C9 #9 CB C10 #10 CB CL1 #11 CL S1 #12 S=C H11 #13 HNR H21 #14 HNR H2 #15 HNCS H4 #16 HNCS H6 #17 HC H7 #18 HC H9 #19 HC H10 #20 HC # char N1 #1 -0.729 N2 #2 -0.421 C3 #3 0.500 N4 #4 -0.547 C5 #5 0.117 C6 #6 -0.150 C7 #7 -0.150 C8 #8 0.177 C9 #9 -0.150 C10 #10 -0.150 CL1 #11 -0.177 S1 #12 -0.380 H11 #13 0.360 H21 #14 0.360 H2 #15 0.370 H4 #16 0.370 H6 #17 0.150 H7 #18 0.150 H9 #19 0.150 H10 #20 0.150 # fchar N1 #1 0.000 N2 #2 0.000 C3 #3 0.000 N4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 C10 #10 0.000 CL1 #11 0.000 S1 #12 0.000 H11 #13 0.000 H21 #14 0.000 H2 #15 0.000 H4 #16 0.000 H6 #17 0.000 H7 #18 0.000 H9 #19 0.000 H10 #20 0.000 model COTPEG # ty O1 #1 32 O2 #2 32 O3 #3 7 O4 #4 7 O5 #5 6 C1 #6 41 C2 #7 3 C3 #8 1 C4 #9 1 C5 #10 3 H5 #11 24 H31 #12 5 H32 #13 5 H41 #14 5 H42 #15 5 # symb O1 #1 O2CM O2 #2 O2CM O3 #3 O=CR O4 #4 O=CO O5 #5 OC=O C1 #6 CO2M C2 #7 C=OR C3 #8 CR C4 #9 CR C5 #10 COO H5 #11 HOCO H31 #12 HC H32 #13 HC H41 #14 HC H42 #15 HC # char O1 #1 -0.900 O2 #2 -0.900 O3 #3 -0.570 O4 #4 -0.570 O5 #5 -0.650 C1 #6 0.947 C2 #7 0.362 C3 #8 0.061 C4 #9 0.061 C5 #10 0.659 H5 #11 0.500 H31 #12 0.000 H32 #13 0.000 H41 #14 0.000 H42 #15 0.000 # fchar O1 #1 -0.500 O2 #2 -0.500 O3 #3 0.000 O4 #4 0.000 O5 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000 C4 #9 0.000 C5 #10 0.000 H5 #11 0.000 H31 #12 0.000 H32 #13 0.000 H41 #14 0.000 H42 #15 0.000 model COTRIM RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty O11 #1 32 O21 #2 32 N11 #3 69 N21 #4 67 N31 #5 9 C21 #6 37 C31 #7 37 C41 #8 37 C51 #9 37 C61 #10 37 C71 #11 37 C81 #12 37 C91 #13 37 C101 #14 37 C111 #15 37 C121 #16 37 H21 #17 5 H31 #18 5 H51 #19 5 H61 #20 5 H81 #21 5 H91 #22 5 H101 #23 5 H111 #24 5 H121 #25 5 # symb O11 #1 OXN O21 #2 OXN N11 #3 NPOX N21 #4 N2OX N31 #5 N=N C21 #6 CB C31 #7 CB C41 #8 CB C51 #9 CB C61 #10 CB C71 #11 CB C81 #12 CB C91 #13 CB C101 #14 CB C111 #15 CB C121 #16 CB H21 #17 HC H31 #18 HC H51 #19 HC H61 #20 HC H81 #21 HC H91 #22 HC H101 #23 HC H111 #24 HC H121 #25 HC # char O11 #1 -0.750 O21 #2 -0.633 N11 #3 0.571 N21 #4 0.868 N31 #5 -0.386 C21 #6 -0.060 C31 #7 -0.150 C41 #8 -0.028 C51 #9 -0.150 C61 #10 -0.060 C71 #11 0.179 C81 #12 -0.150 C91 #13 -0.150 C101 #14 -0.150 C111 #15 -0.150 C121 #16 -0.150 H21 #17 0.150 H31 #18 0.150 H51 #19 0.150 H61 #20 0.150 H81 #21 0.150 H91 #22 0.150 H101 #23 0.150 H111 #24 0.150 H121 #25 0.150 # fchar O11 #1 0.000 O21 #2 0.000 N11 #3 0.000 N21 #4 0.000 N31 #5 0.000 C21 #6 0.000 C31 #7 0.000 C41 #8 0.000 C51 #9 0.000 C61 #10 0.000 C71 #11 0.000 C81 #12 0.000 C91 #13 0.000 C101 #14 0.000 C111 #15 0.000 C121 #16 0.000 H21 #17 0.000 H31 #18 0.000 H51 #19 0.000 H61 #20 0.000 H81 #21 0.000 H91 #22 0.000 H101 #23 0.000 H111 #24 0.000 H121 #25 0.000 model COVHUQ # ty C1 #1 1 C3 #2 3 O3 #3 7 S2 #4 15 S4 #5 15 S5 #6 15 H11 #7 5 H12 #8 5 H13 #9 5 S4B #10 15 C3B #11 3 O3B #12 7 S2B #13 15 C1B #14 1 H11B #15 5 H12B #16 5 H13B #17 5 # symb C1 #1 CR C3 #2 C=OS O3 #3 O=C S2 #4 S S4 #5 S S5 #6 S H11 #7 HC H12 #8 HC H13 #9 HC S4B #10 S C3B #11 C=OS O3B #12 O=C S2B #13 S C1B #14 CR H11B #15 HC H12B #16 HC H13B #17 HC # char C1 #1 0.230 C3 #2 0.852 O3 #3 -0.570 S2 #4 -0.371 S4 #5 -0.141 S5 #6 0.000 H11 #7 0.000 H12 #8 0.000 H13 #9 0.000 S4B #10 -0.141 C3B #11 0.852 O3B #12 -0.570 S2B #13 -0.371 C1B #14 0.230 H11B #15 0.000 H12B #16 0.000 H13B #17 0.000 # fchar C1 #1 0.000 C3 #2 0.000 O3 #3 0.000 S2 #4 0.000 S4 #5 0.000 S5 #6 0.000 H11 #7 0.000 H12 #8 0.000 H13 #9 0.000 S4B #10 0.000 C3B #11 0.000 O3B #12 0.000 S2B #13 0.000 C1B #14 0.000 H11B #15 0.000 H12B #16 0.000 H13B #17 0.000 model COVMAB # ty N2 #1 9 C1 #2 3 C3 #3 1 C4 #4 1 C5 #5 1 C6 #6 1 H11 #7 5 H41 #8 5 H42 #9 5 H43 #10 5 H51 #11 5 H52 #12 5 H53 #13 5 H61 #14 5 H62 #15 5 H63 #16 5 C1B #17 3 N2B #18 9 H11B #19 5 C3B #20 1 C4B #21 1 C5B #22 1 C6B #23 1 H41B #24 5 H42B #25 5 H43B #26 5 H51B #27 5 H52B #28 5 H53B #29 5 H61B #30 5 H62B #31 5 H63B #32 5 # symb N2 #1 N=C C1 #2 C=N C3 #3 CR C4 #4 CR C5 #5 CR C6 #6 CR H11 #7 HC H41 #8 HC H42 #9 HC H43 #10 HC H51 #11 HC H52 #12 HC H53 #13 HC H61 #14 HC H62 #15 HC H63 #16 HC C1B #17 C=N N2B #18 N=C H11B #19 HC C3B #20 CR C4B #21 CR C5B #22 CR C6B #23 CR H41B #24 HC H42B #25 HC H43B #26 HC H51B #27 HC H52B #28 HC H53B #29 HC H61B #30 HC H62B #31 HC H63B #32 HC # char N2 #1 -0.696 C1 #2 0.390 C3 #3 0.246 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 H11 #7 0.060 H41 #8 0.000 H42 #9 0.000 H43 #10 0.000 H51 #11 0.000 H52 #12 0.000 H53 #13 0.000 H61 #14 0.000 H62 #15 0.000 H63 #16 0.000 C1B #17 0.390 N2B #18 -0.696 H11B #19 0.060 C3B #20 0.246 C4B #21 0.000 C5B #22 0.000 C6B #23 0.000 H41B #24 0.000 H42B #25 0.000 H43B #26 0.000 H51B #27 0.000 H52B #28 0.000 H53B #29 0.000 H61B #30 0.000 H62B #31 0.000 H63B #32 0.000 # fchar N2 #1 0.000 C1 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 H11 #7 0.000 H41 #8 0.000 H42 #9 0.000 H43 #10 0.000 H51 #11 0.000 H52 #12 0.000 H53 #13 0.000 H61 #14 0.000 H62 #15 0.000 H63 #16 0.000 C1B #17 0.000 N2B #18 0.000 H11B #19 0.000 C3B #20 0.000 C4B #21 0.000 C5B #22 0.000 C6B #23 0.000 H41B #24 0.000 H42B #25 0.000 H43B #26 0.000 H51B #27 0.000 H52B #28 0.000 H53B #29 0.000 H61B #30 0.000 H62B #31 0.000 H63B #32 0.000 model COVXIU RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty C1 #1 37 C2 #2 37 C3 #3 37 C4 #4 37 C5 #5 37 C6 #6 37 N7 #7 40 S8 #8 18 O9 #9 32 O10 #10 32 N11 #11 43 C12 #12 37 N13 #13 38 C14 #14 37 C15 #15 37 C16 #16 37 N17 #17 38 C18 #18 1 C19 #19 1 H2 #20 5 H3 #21 5 H5 #22 5 H6 #23 5 H71 #24 28 H72 #25 28 H11 #26 28 H15 #27 5 H181 #28 5 H182 #29 5 H183 #30 5 H191 #31 5 H192 #32 5 H193 #33 5 # symb C1 #1 CB C2 #2 CB C3 #3 CB C4 #4 CB C5 #5 CB C6 #6 CB N7 #7 NC=C S8 #8 SO2N O9 #9 O2S O10 #10 O2S N11 #11 NSO2 C12 #12 CB N13 #13 NPYD C14 #14 CB C15 #15 CB C16 #16 CB N17 #17 NPYD C18 #18 CR C19 #19 CR H2 #20 HC H3 #21 HC H5 #22 HC H6 #23 HC H71 #24 HNCC H72 #25 HNCC H11 #26 HNSO H15 #27 HC H181 #28 HC H182 #29 HC H183 #30 HC H191 #31 HC H192 #32 HC H193 #33 HC # char C1 #1 0.100 C2 #2 -0.150 C3 #3 -0.150 C4 #4 -0.009 C5 #5 -0.150 C6 #6 -0.150 N7 #7 -0.900 S8 #8 1.447 O9 #9 -0.650 O10 #10 -0.650 N11 #11 -0.757 C12 #12 0.819 N13 #13 -0.620 C14 #14 0.167 C15 #15 -0.150 C16 #16 0.167 N17 #17 -0.620 C18 #18 0.143 C19 #19 0.143 H2 #20 0.150 H3 #21 0.150 H5 #22 0.150 H6 #23 0.150 H71 #24 0.400 H72 #25 0.400 H11 #26 0.420 H15 #27 0.150 H181 #28 0.000 H182 #29 0.000 H183 #30 0.000 H191 #31 0.000 H192 #32 0.000 H193 #33 0.000 # fchar C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 N7 #7 0.000 S8 #8 0.000 O9 #9 0.000 O10 #10 0.000 N11 #11 0.000 C12 #12 0.000 N13 #13 0.000 C14 #14 0.000 C15 #15 0.000 C16 #16 0.000 N17 #17 0.000 C18 #18 0.000 C19 #19 0.000 H2 #20 0.000 H3 #21 0.000 H5 #22 0.000 H6 #23 0.000 H71 #24 0.000 H72 #25 0.000 H11 #26 0.000 H15 #27 0.000 H181 #28 0.000 H182 #29 0.000 H183 #30 0.000 H191 #31 0.000 H192 #32 0.000 H193 #33 0.000 model COWTIR RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty P1 #1 25 O1 #2 6 O2 #3 32 O3 #4 32 O12 #5 6 N1 #6 34 C1 #7 1 C2 #8 1 C3 #9 1 C4 #10 1 C11 #11 37 C12 #12 37 C13 #13 37 C14 #14 37 C15 #15 37 C16 #16 37 H1 #17 24 H2 #18 5 H3 #19 36 H4 #20 36 H5 #21 5 H6 #22 5 H7 #23 5 H8 #24 5 H9 #25 5 H10 #26 5 H11 #27 5 H12 #28 29 H13 #29 5 H14 #30 5 H15 #31 5 H16 #32 5 # symb P1 #1 PO3 O1 #2 OPO2 O2 #3 O2P O3 #4 O2P O12 #5 OC=C N1 #6 NR+ C1 #7 CR C2 #8 CR C3 #9 CR C4 #10 CR C11 #11 CB C12 #12 CB C13 #13 CB C14 #14 CB C15 #15 CB C16 #16 CB H1 #17 HOP H2 #18 HC H3 #19 HNR+ H4 #20 HNR+ H5 #21 HC H6 #22 HC H7 #23 HC H8 #24 HC H9 #25 HC H10 #26 HC H11 #27 HC H12 #28 HOCC H13 #29 HC H14 #30 HC H15 #31 HC H16 #32 HC # char P1 #1 1.171 O1 #2 -0.771 O2 #3 -0.950 O3 #4 -0.950 O12 #5 -0.532 N1 #6 -0.906 C1 #7 0.646 C2 #8 0.503 C3 #9 0.000 C4 #10 0.000 C11 #11 -0.143 C12 #12 0.083 C13 #13 -0.150 C14 #14 -0.150 C15 #15 -0.150 C16 #16 -0.150 H1 #17 0.500 H2 #18 0.000 H3 #19 0.450 H4 #20 0.450 H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 H10 #26 0.000 H11 #27 0.000 H12 #28 0.450 H13 #29 0.150 H14 #30 0.150 H15 #31 0.150 H16 #32 0.150 # fchar P1 #1 0.000 O1 #2 0.000 O2 #3 -0.500 O3 #4 -0.500 O12 #5 0.000 N1 #6 1.000 C1 #7 0.000 C2 #8 0.000 C3 #9 0.000 C4 #10 0.000 C11 #11 0.000 C12 #12 0.000 C13 #13 0.000 C14 #14 0.000 C15 #15 0.000 C16 #16 0.000 H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000 H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 H10 #26 0.000 H11 #27 0.000 H12 #28 0.000 H13 #29 0.000 H14 #30 0.000 H15 #31 0.000 H16 #32 0.000 model COXBAS RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 2 PI PAIR ON O OR S 4 PI PAIR ON O OR S 3 SUBRING 1 has 6 PI electrons # ty P1 #1 25 S1 #2 15 S2 #3 15 S3 #4 15 O1 #5 32 O2 #6 6 O3 #7 6 C1 #8 1 C2 #9 1 C3 #10 1 C4 #11 1 C5 #12 1 H1 #13 5 H21 #14 5 H22 #15 5 H32 #16 5 H41 #17 5 H42 #18 5 H43 #19 5 H51 #20 5 H52 #21 5 H53 #22 5 H2 #23 5 # symb P1 #1 PO3 S1 #2 S S2 #3 S S3 #4 S O1 #5 OP O2 #6 OPO2 O3 #7 OPO2 C1 #8 CR C2 #9 CR C3 #10 CR C4 #11 CR C5 #12 CR H1 #13 HC H21 #14 HC H22 #15 HC H32 #16 HC H41 #17 HC H42 #18 HC H43 #19 HC H51 #20 HC H52 #21 HC H53 #22 HC H2 #23 HC # char P1 #1 1.242 S1 #2 -0.460 S2 #3 -0.460 S3 #4 -0.460 O1 #5 -0.700 O2 #6 -0.551 O3 #7 -0.551 C1 #8 0.460 C2 #9 0.460 C3 #10 0.460 C4 #11 0.280 C5 #12 0.280 H1 #13 0.000 H21 #14 0.000 H22 #15 0.000 H32 #16 0.000 H41 #17 0.000 H42 #18 0.000 H43 #19 0.000 H51 #20 0.000 H52 #21 0.000 H53 #22 0.000 H2 #23 0.000 # fchar P1 #1 0.000 S1 #2 0.000 S2 #3 0.000 S3 #4 0.000 O1 #5 0.000 O2 #6 0.000 O3 #7 0.000 C1 #8 0.000 C2 #9 0.000 C3 #10 0.000 C4 #11 0.000 C5 #12 0.000 H1 #13 0.000 H21 #14 0.000 H22 #15 0.000 H32 #16 0.000 H41 #17 0.000 H42 #18 0.000 H43 #19 0.000 H51 #20 0.000 H52 #21 0.000 H53 #22 0.000 H2 #23 0.000 model COXZEU # ty S1 #1 15 S2 #2 16 N1 #3 9 N2 #4 40 N3 #5 40 C1 #6 3 C2 #7 3 C3 #8 1 H1 #9 5 H2 #10 5 H3 #11 5 H4 #12 28 H5 #13 28 H6 #14 28 H7 #15 28 # symb S1 #1 S S2 #2 S=C N1 #3 N=C N2 #4 NC=N N3 #5 NC=N C1 #6 CGD C2 #7 CSS C3 #8 CR H1 #9 HC H2 #10 HC H3 #11 HC H4 #12 HNCN H5 #13 HNCN H6 #14 HNCN H7 #15 HNCN # char S1 #1 -0.371 S2 #2 -0.380 N1 #3 -0.661 N2 #4 -0.850 N3 #5 -0.850 C1 #6 0.550 C2 #7 0.732 C3 #8 0.230 H1 #9 0.000 H2 #10 0.000 H3 #11 0.000 H4 #12 0.400 H5 #13 0.400 H6 #14 0.400 H7 #15 0.400 # fchar S1 #1 0.000 S2 #2 0.000 N1 #3 0.000 N2 #4 0.000 N3 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000 H1 #9 0.000 H2 #10 0.000 H3 #11 0.000 H4 #12 0.000 H5 #13 0.000 H6 #14 0.000 H7 #15 0.000 model COYMOS RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty O1 #1 7 O2 #2 7 N1 #3 10 N2 #4 10 N3 #5 40 C1 #6 3 C2 #7 3 C3 #8 22 C4 #9 22 C5 #10 37 C6 #11 37 C7 #12 37 C8 #13 37 C9 #14 37 C10 #15 37 H11 #16 28 H21 #17 28 H12 #18 28 H22 #19 28 H13 #20 5 H23 #21 5 H6 #22 5 H7 #23 5 H8 #24 5 H9 #25 5 H10 #26 5 # symb O1 #1 O=CN O2 #2 O=CN N1 #3 NC=O N2 #4 NC=O N3 #5 NC=C C1 #6 C=ON C2 #7 C=ON C3 #8 CR3R C4 #9 CR3R C5 #10 CB C6 #11 CB C7 #12 CB C8 #13 CB C9 #14 CB C10 #15 CB H11 #16 HNCO H21 #17 HNCO H12 #18 HNCO H22 #19 HNCO H13 #20 HC H23 #21 HC H6 #22 HC H7 #23 HC H8 #24 HC H9 #25 HC H10 #26 HC # char O1 #1 -0.570 O2 #2 -0.570 N1 #3 -0.800 N2 #4 -0.800 N3 #5 -0.438 C1 #6 0.630 C2 #7 0.630 C3 #8 -0.031 C4 #9 0.169 C5 #10 0.100 C6 #11 -0.150 C7 #12 -0.150 C8 #13 -0.150 C9 #14 -0.150 C10 #15 -0.150 H11 #16 0.370 H21 #17 0.370 H12 #18 0.370 H22 #19 0.370 H13 #20 0.100 H23 #21 0.100 H6 #22 0.150 H7 #23 0.150 H8 #24 0.150 H9 #25 0.150 H10 #26 0.150 # fchar O1 #1 0.000 O2 #2 0.000 N1 #3 0.000 N2 #4 0.000 N3 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000 C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 C7 #12 0.000 C8 #13 0.000 C9 #14 0.000 C10 #15 0.000 H11 #16 0.000 H21 #17 0.000 H12 #18 0.000 H22 #19 0.000 H13 #20 0.000 H23 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 H10 #26 0.000 model COYNAF RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 2 SUBRING 1 has 2 PI electrons SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC EXOCYCLIC MULT BOND 6 7 EXOCYCLIC MULT BOND 11 10 # ty N2 #1 8 N1 #2 10 O1 #3 7 O2 #4 7 C1 #5 3 C2 #6 37 C3 #7 37 C4 #8 37 C5 #9 37 C6 #10 37 C7 #11 37 C8 #12 3 H5 #13 23 H6 #14 23 H1 #15 5 H2 #16 5 H3 #17 5 H4 #18 5 # symb N2 #1 NR N1 #2 NC=O O1 #3 O=CN O2 #4 O=CN C1 #5 C=ON C2 #6 CB C3 #7 CB C4 #8 CB C5 #9 CB C6 #10 CB C7 #11 CB C8 #12 C=ON H5 #13 HNR H6 #14 HNR H1 #15 HC H2 #16 HC H3 #17 HC H4 #18 HC # char N2 #1 -0.729 N1 #2 -0.111 O1 #3 -0.570 O2 #4 -0.570 C1 #5 0.544 C2 #6 0.086 C3 #7 -0.150 C4 #8 -0.150 C5 #9 -0.150 C6 #10 -0.150 C7 #11 0.086 C8 #12 0.544 H5 #13 0.360 H6 #14 0.360 H1 #15 0.150 H2 #16 0.150 H3 #17 0.150 H4 #18 0.150 # fchar N2 #1 0.000 N1 #2 0.000 O1 #3 0.000 O2 #4 0.000 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000 H5 #13 0.000 H6 #14 0.000 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 model COYVIV RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty S11 #1 44 C21 #2 63 N31 #3 66 N41 #4 66 C51 #5 63 C61 #6 37 C71 #7 37 C81 #8 37 C91 #9 37 C101 #10 37 C111 #11 37 N121 #12 40 S131 #13 18 O141 #14 32 O151 #15 32 N161 #16 43 C171 #17 1 H1 #18 28 H2 #19 28 H3 #20 5 H4 #21 5 H5 #22 5 H6 #23 5 H7 #24 28 H8 #25 5 H9 #26 5 H10 #27 5 # symb S11 #1 STHI C21 #2 C5A N31 #3 N5B N41 #4 N5B C51 #5 C5A C61 #6 CB C71 #7 CB C81 #8 CB C91 #9 CB C101 #10 CB C111 #11 CB N121 #12 NC=N S131 #13 SO2N O141 #14 O2S O151 #15 O2S N161 #16 NSO2 C171 #17 CR H1 #18 HNCN H2 #19 HNCN H3 #20 HC H4 #21 HC H5 #22 HC H6 #23 HC H7 #24 HNSO H8 #25 HC H9 #26 HC H10 #27 HC # char S11 #1 -0.080 C21 #2 0.462 N31 #3 -0.338 N41 #4 -0.338 C51 #5 0.325 C61 #6 0.053 C71 #7 -0.150 C81 #8 -0.150 C91 #9 -0.150 C101 #10 -0.150 C111 #11 -0.009 N121 #12 -0.884 S131 #13 1.447 O141 #14 -0.650 O151 #15 -0.650 N161 #16 -0.914 C171 #17 0.356 H1 #18 0.400 H2 #19 0.400 H3 #20 0.150 H4 #21 0.150 H5 #22 0.150 H6 #23 0.150 H7 #24 0.420 H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 # fchar S11 #1 0.000 C21 #2 0.000 N31 #3 0.000 N41 #4 0.000 C51 #5 0.000 C61 #6 0.000 C71 #7 0.000 C81 #8 0.000 C91 #9 0.000 C101 #10 0.000 C111 #11 0.000 N121 #12 0.000 S131 #13 0.000 O141 #14 0.000 O151 #15 0.000 N161 #16 0.000 C171 #17 0.000 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000 H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000 H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 model CUBTUO RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS PI PAIR ON SP2-N 2 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty N1 #1 81 N2 #2 81 C1 #3 37 C2 #4 37 C3 #5 37 C4 #6 37 C5 #7 37 C6 #8 37 C7 #9 1 C8 #10 78 C9 #11 80 C10 #12 78 C11 #13 1 C12 #14 1 H1 #15 5 H2 #16 5 H3 #17 36 H4 #18 5 H5 #19 36 H6 #20 5 H7 #21 5 H8 #22 5 H9 #23 5 H10 #24 5 H11 #25 5 H12 #26 5 H13 #27 5 H14 #28 5 H15 #29 5 # symb N1 #1 NIM+ N2 #2 NIM+ C1 #3 CB C2 #4 CB C3 #5 CB C4 #6 CB C5 #7 CB C6 #8 CB C7 #9 CR C8 #10 C5 C9 #11 CIM+ C10 #12 C5 C11 #13 CR C12 #14 CR H1 #15 HC H2 #16 HC H3 #17 HIM+ H4 #18 HC H5 #19 HIM+ H6 #20 HC H7 #21 HC H8 #22 HC H9 #23 HC H10 #24 HC H11 #25 HC H12 #26 HC H13 #27 HC H14 #28 HC H15 #29 HC # char N1 #1 -0.700 N2 #2 -0.700 C1 #3 -0.143 C2 #4 -0.143 C3 #5 -0.143 C4 #6 -0.150 C5 #7 -0.150 C6 #8 -0.150 C7 #9 0.311 C8 #10 0.182 C9 #11 0.650 C10 #12 0.200 C11 #13 0.143 C12 #14 0.143 H1 #15 0.150 H2 #16 0.150 H3 #17 0.450 H4 #18 0.150 H5 #19 0.450 H6 #20 0.150 H7 #21 0.000 H8 #22 0.000 H9 #23 0.000 H10 #24 0.000 H11 #25 0.000 H12 #26 0.000 H13 #27 0.000 H14 #28 0.000 H15 #29 0.150 # fchar N1 #1 0.500 N2 #2 0.500 C1 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000 C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 C10 #12 0.000 C11 #13 0.000 C12 #14 0.000 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 H9 #23 0.000 H10 #24 0.000 H11 #25 0.000 H12 #26 0.000 H13 #27 0.000 H14 #28 0.000 H15 #29 0.000 model CUCDAF RING 1 HAS 3 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING SUBRING 2 has 2 PI electrons SUBRING 3 has 6 PI electrons SUBRING 3 IS AROMATIC # ty O1 #1 6 O2 #2 6 O3 #3 7 C1 #4 1 C2 #5 22 C3 #6 22 C4 #7 3 C5 #8 37 C6 #9 37 C7 #10 37 C8 #11 37 C9 #12 37 C10 #13 37 C11 #14 1 C12 #15 1 H2 #16 5 H3 #17 5 H5 #18 5 H6 #19 5 H7 #20 5 H101 #21 21 H111 #22 5 H112 #23 5 H113 #24 5 H121 #25 5 H122 #26 5 H123 #27 5 # symb O1 #1 OR O2 #2 OR O3 #3 O=CR C1 #4 CR C2 #5 CR3R C3 #6 CR3R C4 #7 C=OR C5 #8 CB C6 #9 CB C7 #10 CB C8 #11 CB C9 #12 CB C10 #13 CB C11 #14 CR C12 #15 CR H2 #16 HC H3 #17 HC H5 #18 HC H6 #19 HC H7 #20 HC H101 #21 HOR H111 #22 HC H112 #23 HC H113 #24 HC H121 #25 HC H122 #26 HC H123 #27 HC # char O1 #1 -0.680 O2 #2 -0.296 O3 #3 -0.570 C1 #4 0.518 C2 #5 -0.047 C3 #6 0.048 C4 #7 0.484 C5 #8 -0.150 C6 #9 -0.150 C7 #10 -0.150 C8 #11 -0.143 C9 #12 -0.143 C10 #13 0.086 C11 #14 0.000 C12 #15 0.143 H2 #16 0.100 H3 #17 0.100 H5 #18 0.150 H6 #19 0.150 H7 #20 0.150 H101 #21 0.400 H111 #22 0.000 H112 #23 0.000 H113 #24 0.000 H121 #25 0.000 H122 #26 0.000 H123 #27 0.000 # fchar O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 C1 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 C9 #12 0.000 C10 #13 0.000 C11 #14 0.000 C12 #15 0.000 H2 #16 0.000 H3 #17 0.000 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000 H101 #21 0.000 H111 #22 0.000 H112 #23 0.000 H113 #24 0.000 H121 #25 0.000 H122 #26 0.000 H123 #27 0.000 model CUCHOX RING 1 HAS 2 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING SUBRING 2 has 0 PI electrons # ty O2 #1 6 C10 #2 1 O3 #3 7 C2 #4 3 O4 #5 7 C1 #6 22 C3 #7 1 C7 #8 3 C4 #9 1 C5 #10 22 C9 #11 3 C6 #12 22 C11 #13 1 O1 #14 7 C8 #15 1 H2 #16 21 H61 #17 5 H62 #18 5 H31 #19 5 H32 #20 5 H111 #21 5 H112 #22 5 H113 #23 5 H101 #24 5 H102 #25 5 H103 #26 5 H81 #27 5 H82 #28 5 H83 #29 5 # symb O2 #1 OR C10 #2 CR O3 #3 O=CR C2 #4 C=OR O4 #5 O=CR C1 #6 CR3R C3 #7 CR C7 #8 C=OR C4 #9 CR C5 #10 CR3R C9 #11 C=OR C6 #12 CR3R C11 #13 CR O1 #14 O=CR C8 #15 CR H2 #16 HOR H61 #17 HC H62 #18 HC H31 #19 HC H32 #20 HC H111 #21 HC H112 #22 HC H113 #23 HC H101 #24 HC H102 #25 HC H103 #26 HC H81 #27 HC H82 #28 HC H83 #29 HC # char O2 #1 -0.680 C10 #2 0.061 O3 #3 -0.570 C2 #4 0.509 O4 #5 -0.570 C1 #6 0.000 C3 #7 0.061 C7 #8 0.509 C4 #9 0.375 C5 #10 -0.095 C9 #11 0.509 C6 #12 -0.200 C11 #13 0.000 O1 #14 -0.570 C8 #15 0.061 H2 #16 0.400 H61 #17 0.100 H62 #18 0.100 H31 #19 0.000 H32 #20 0.000 H111 #21 0.000 H112 #22 0.000 H113 #23 0.000 H101 #24 0.000 H102 #25 0.000 H103 #26 0.000 H81 #27 0.000 H82 #28 0.000 H83 #29 0.000 # fchar O2 #1 0.000 C10 #2 0.000 O3 #3 0.000 C2 #4 0.000 O4 #5 0.000 C1 #6 0.000 C3 #7 0.000 C7 #8 0.000 C4 #9 0.000 C5 #10 0.000 C9 #11 0.000 C6 #12 0.000 C11 #13 0.000 O1 #14 0.000 C8 #15 0.000 H2 #16 0.000 H61 #17 0.000 H62 #18 0.000 H31 #19 0.000 H32 #20 0.000 H111 #21 0.000 H112 #22 0.000 H113 #23 0.000 H101 #24 0.000 H102 #25 0.000 H103 #26 0.000 H81 #27 0.000 H82 #28 0.000 H83 #29 0.000 model CUCHUD RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 6 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty S1 #1 15 C2 #2 63 C3 #3 64 N4 #4 66 C5 #5 63 N6 #6 39 C7 #7 37 N8 #8 38 C9 #9 37 C10 #10 37 C11 #11 37 C12 #12 37 N13 #13 45 O14 #14 32 O15 #15 32 C16 #16 1 O17 #17 6 H5 #18 5 H9 #19 5 H10 #20 5 H11 #21 5 H161 #22 5 H162 #23 5 H163 #24 5 H17 #25 29 # symb S1 #1 S C2 #2 C5A C3 #3 C5B N4 #4 N5B C5 #5 C5A N6 #6 NPYL C7 #7 CB N8 #8 NPYD C9 #9 CB C10 #10 CB C11 #11 CB C12 #12 CB N13 #13 NO2 O14 #14 O2N O15 #15 O2N C16 #16 CR O17 #17 OC=C H5 #18 HC H9 #19 HC H10 #20 HC H11 #21 HC H161 #22 HC H162 #23 HC H163 #24 HC H17 #25 HOCC # char S1 #1 -0.158 C2 #2 -0.096 C3 #3 0.306 N4 #4 -0.565 C5 #5 0.037 N6 #6 0.048 C7 #7 0.411 N8 #8 -0.620 C9 #9 0.160 C10 #10 -0.150 C11 #11 -0.150 C12 #12 0.083 N13 #13 0.961 O14 #14 -0.520 O15 #15 -0.520 C16 #16 0.256 O17 #17 -0.532 H5 #18 0.150 H9 #19 0.150 H10 #20 0.150 H11 #21 0.150 H161 #22 0.000 H162 #23 0.000 H163 #24 0.000 H17 #25 0.450 # fchar S1 #1 0.000 C2 #2 0.000 C3 #3 0.000 N4 #4 0.000 C5 #5 0.000 N6 #6 0.000 C7 #7 0.000 N8 #8 0.000 C9 #9 0.000 C10 #10 0.000 C11 #11 0.000 C12 #12 0.000 N13 #13 0.000 O14 #14 0.000 O15 #15 0.000 C16 #16 0.000 O17 #17 0.000 H5 #18 0.000 H9 #19 0.000 H10 #20 0.000 H11 #21 0.000 H161 #22 0.000 H162 #23 0.000 H163 #24 0.000 H17 #25 0.000 model CUDJAM RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING # ty O1 #1 7 O2 #2 6 O3 #3 6 N1 #4 40 N2 #5 9 N3 #6 9 N4 #7 10 C1 #8 3 C2 #9 3 C3 #10 22 C4 #11 22 C5 #12 1 C6 #13 3 H2 #14 21 H3 #15 21 H14 #16 28 H24 #17 28 H13 #18 5 H23 #19 5 H4 #20 5 H15 #21 5 H25 #22 5 H35 #23 5 # symb O1 #1 O=CN O2 #2 -O- O3 #3 -O- N1 #4 NC=N N2 #5 N=C N3 #6 N=C N4 #7 NC=O C1 #8 C=N C2 #9 C=N C3 #10 CR3R C4 #11 CR3R C5 #12 CR C6 #13 C=ON H2 #14 HO H3 #15 HO H14 #16 HNCO H24 #17 HNCO H13 #18 HC H23 #19 HC H4 #20 HC H15 #21 HC H25 #22 HC H35 #23 HC # char O1 #1 -0.570 O2 #2 -0.337 O3 #3 -0.337 N1 #4 -0.388 N2 #5 -0.513 N3 #6 -0.513 N4 #7 -0.800 C1 #8 0.389 C2 #9 0.500 C3 #10 -0.031 C4 #11 0.069 C5 #12 0.061 C6 #13 0.630 H2 #14 0.400 H3 #15 0.400 H14 #16 0.370 H24 #17 0.370 H13 #18 0.100 H23 #19 0.100 H4 #20 0.100 H15 #21 0.000 H25 #22 0.000 H35 #23 0.000 # fchar O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 N1 #4 0.000 N2 #5 0.000 N3 #6 0.000 N4 #7 0.000 C1 #8 0.000 C2 #9 0.000 C3 #10 0.000 C4 #11 0.000 C5 #12 0.000 C6 #13 0.000 H2 #14 0.000 H3 #15 0.000 H14 #16 0.000 H24 #17 0.000 H13 #18 0.000 H23 #19 0.000 H4 #20 0.000 H15 #21 0.000 H25 #22 0.000 H35 #23 0.000 model CUDNEU RING 1 HAS 1 SUBRINGS SUBRING 1 has 0 PI electrons # ty SI1 #1 19 O1 #2 6 O2 #3 6 C1 #4 1 C2 #5 1 C3 #6 1 C4 #7 1 C5 #8 1 C6 #9 1 C7 #10 1 C8 #11 1 C9 #12 1 C10 #13 1 H1 #14 21 H11 #15 5 H12 #16 5 H13 #17 5 H21 #18 5 H22 #19 5 H23 #20 5 H31 #21 5 H32 #22 5 H33 #23 5 H51 #24 5 H52 #25 5 H61 #26 5 H62 #27 5 H71 #28 5 H72 #29 5 H81 #30 5 H82 #31 5 H91 #32 5 H101 #33 5 H102 #34 5 H103 #35 5 # symb SI1 #1 SI O1 #2 OR O2 #3 OR C1 #4 CR C2 #5 CR C3 #6 CR C4 #7 CR C5 #8 CR C6 #9 CR C7 #10 CR C8 #11 CR C9 #12 CR C10 #13 CR H1 #14 HOR H11 #15 HC H12 #16 HC H13 #17 HC H21 #18 HC H22 #19 HC H23 #20 HC H31 #21 HC H32 #22 HC H33 #23 HC H51 #24 HC H52 #25 HC H61 #26 HC H62 #27 HC H71 #28 HC H72 #29 HC H81 #30 HC H82 #31 HC H91 #32 HC H101 #33 HC H102 #34 HC H103 #35 HC # char SI1 #1 0.322 O1 #2 -0.560 O2 #3 -0.680 C1 #4 -0.081 C2 #5 -0.081 C3 #6 -0.081 C4 #7 0.200 C5 #8 0.000 C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 C9 #12 0.280 C10 #13 0.280 H1 #14 0.400 H11 #15 0.000 H12 #16 0.000 H13 #17 0.000 H21 #18 0.000 H22 #19 0.000 H23 #20 0.000 H31 #21 0.000 H32 #22 0.000 H33 #23 0.000 H51 #24 0.000 H52 #25 0.000 H61 #26 0.000 H62 #27 0.000 H71 #28 0.000 H72 #29 0.000 H81 #30 0.000 H82 #31 0.000 H91 #32 0.000 H101 #33 0.000 H102 #34 0.000 H103 #35 0.000 # fchar SI1 #1 0.000 O1 #2 0.000 O2 #3 0.000 C1 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 C9 #12 0.000 C10 #13 0.000 H1 #14 0.000 H11 #15 0.000 H12 #16 0.000 H13 #17 0.000 H21 #18 0.000 H22 #19 0.000 H23 #20 0.000 H31 #21 0.000 H32 #22 0.000 H33 #23 0.000 H51 #24 0.000 H52 #25 0.000 H61 #26 0.000 H62 #27 0.000 H71 #28 0.000 H72 #29 0.000 H81 #30 0.000 H82 #31 0.000 H91 #32 0.000 H101 #33 0.000 H102 #34 0.000 H103 #35 0.000 model CUDPAS RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty N1 #1 38 C2 #2 37 C3 #3 37 C4 #4 37 C5 #5 37 C6 #6 37 O7 #7 6 C8 #8 3 N9 #9 9 O10 #10 35 N11 #11 45 O12 #12 32 O13 #13 32 H1 #14 5 H2 #15 5 H3 #16 5 H4 #17 29 # symb N1 #1 NPYD C2 #2 CB C3 #3 CB C4 #4 CB C5 #5 CB C6 #6 CB O7 #7 OC=C C8 #8 C=N N9 #9 N=C O10 #10 OM2 N11 #11 NO2 O12 #12 O2N O13 #13 O2N H1 #14 HC H2 #15 HC H3 #16 HC H4 #17 HOCC # char N1 #1 -0.620 C2 #2 0.160 C3 #3 -0.150 C4 #4 0.086 C5 #5 0.083 C6 #6 0.160 O7 #7 -0.532 C8 #8 0.529 N9 #9 -0.800 O10 #10 -0.650 N11 #11 0.875 O12 #12 -0.520 O13 #13 -0.520 H1 #14 0.150 H2 #15 0.150 H3 #16 0.150 H4 #17 0.450 # fchar N1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 O7 #7 0.000 C8 #8 0.000 N9 #9 0.000 O10 #10 -1.000 N11 #11 0.000 O12 #12 0.000 O13 #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000 H4 #17 0.000 model CUDPOG RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 2 SUBRING 1 has 4 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty S1 #1 16 N1 #2 10 N3 #3 9 N4 #4 9 C2 #5 3 C5 #6 1 C6 #7 1 C7 #8 1 C8 #9 37 C9 #10 37 C10 #11 37 C11 #12 37 C12 #13 37 C13 #14 37 H9 #15 5 H10 #16 5 H11 #17 5 H12 #18 5 H13 #19 5 H61 #20 5 H62 #21 5 H63 #22 5 H71 #23 5 H72 #24 5 H73 #25 5 # symb S1 #1 S=C N1 #2 NC=S N3 #3 N=N N4 #4 N=N C2 #5 C=SN C5 #6 CR C6 #7 CR C7 #8 CR C8 #9 CB C9 #10 CB C10 #11 CB C11 #12 CB C12 #13 CB C13 #14 CB H9 #15 HC H10 #16 HC H11 #17 HC H12 #18 HC H13 #19 HC H61 #20 HC H62 #21 HC H63 #22 HC H71 #23 HC H72 #24 HC H73 #25 HC # char S1 #1 -0.380 N1 #2 -0.477 N3 #3 -0.211 N4 #4 -0.246 C2 #5 0.651 C5 #6 0.546 C6 #7 0.000 C7 #8 0.000 C8 #9 0.117 C9 #10 -0.150 C10 #11 -0.150 C11 #12 -0.150 C12 #13 -0.150 C13 #14 -0.150 H9 #15 0.150 H10 #16 0.150 H11 #17 0.150 H12 #18 0.150 H13 #19 0.150 H61 #20 0.000 H62 #21 0.000 H63 #22 0.000 H71 #23 0.000 H72 #24 0.000 H73 #25 0.000 # fchar S1 #1 0.000 N1 #2 0.000 N3 #3 0.000 N4 #4 0.000 C2 #5 0.000 C5 #6 0.000 C6 #7 0.000 C7 #8 0.000 C8 #9 0.000 C9 #10 0.000 C10 #11 0.000 C11 #12 0.000 C12 #13 0.000 C13 #14 0.000 H9 #15 0.000 H10 #16 0.000 H11 #17 0.000 H12 #18 0.000 H13 #19 0.000 H61 #20 0.000 H62 #21 0.000 H63 #22 0.000 H71 #23 0.000 H72 #24 0.000 H73 #25 0.000 model CUDREY RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty S1 #1 44 N1 #2 81 N2 #3 55 C1 #4 80 C2 #5 64 C3 #6 63 H1 #7 36 H2 #8 5 H3 #9 5 H4 #10 36 H5 #11 36 # symb S1 #1 STHI N1 #2 NIM+ N2 #3 NCN+ C1 #4 CIM+ C2 #5 C5B C3 #6 C5A H1 #7 HIM+ H2 #8 HC H3 #9 HC H4 #10 HNN+ H5 #11 HNN+ # char S1 #1 -0.133 N1 #2 -0.683 N2 #3 -0.732 C1 #4 0.825 C2 #5 0.183 C3 #6 -0.110 H1 #7 0.450 H2 #8 0.150 H3 #9 0.150 H4 #10 0.450 H5 #11 0.450 # fchar S1 #1 0.000 N1 #2 0.500 N2 #3 0.500 C1 #4 0.000 C2 #5 0.000 C3 #6 0.000 H1 #7 0.000 H2 #8 0.000 H3 #9 0.000 H4 #10 0.000 H5 #11 0.000 model CUFFAK RING 1 HAS 5 SUBRINGS SUBRING 1 has 6 PI electrons PI PAIR ON O OR S 5 SUBRING 2 has 2 PI electrons PI PAIR ON O OR S 7 SUBRING 3 has 2 PI electrons SUBRING 4 has 6 PI electrons SUBRING 5 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 4 IS AROMATIC SUBRING 5 IS AROMATIC EXOCYCLIC MULT BOND 36 37 EXOCYCLIC MULT BOND 35 6 # ty O1 #1 6 C17 #2 37 O2 #3 6 C18 #4 37 O3 #5 6 C19 #6 37 O4 #7 6 C20 #8 3 O5 #9 7 H1 #10 29 C1 #11 37 H2 #12 29 C2 #13 37 H3 #14 5 C3 #15 37 H4 #16 5 C4 #17 37 H5 #18 5 C5 #19 37 H6 #20 5 C6 #21 37 H7 #22 5 C7 #23 1 H8 #24 5 C8 #25 37 H9 #26 5 C9 #27 37 H10 #28 5 C10 #29 37 H11 #30 5 C11 #31 37 H12 #32 5 C12 #33 37 C13 #34 37 C14 #35 37 C15 #36 37 C16 #37 37 # symb O1 #1 OC=C C17 #2 CB O2 #3 OC=C C18 #4 CB O3 #5 OC=C C19 #6 CB O4 #7 OC=O C20 #8 COO O5 #9 O=CO H1 #10 HOCC C1 #11 CB H2 #12 HOCC C2 #13 CB H3 #14 HC C3 #15 CB H4 #16 HC C4 #17 CB H5 #18 HC C5 #19 CB H6 #20 HC C6 #21 CB H7 #22 HC C7 #23 CR H8 #24 HC C8 #25 CB H9 #26 HC C9 #27 CB H10 #28 HC C10 #29 CB H11 #30 HC C11 #31 CB H12 #32 HC C12 #33 CB C13 #34 CB C14 #35 CB C15 #36 CB C16 #37 CB # char O1 #1 -0.532 C17 #2 -0.150 O2 #3 -0.532 C18 #4 -0.150 O3 #5 -0.165 C19 #6 -0.150 O4 #7 -0.430 C20 #8 0.634 O5 #9 -0.570 H1 #10 0.450 C1 #11 0.083 H2 #12 0.450 C2 #13 -0.150 H3 #14 0.150 C3 #15 0.083 H4 #16 0.150 C4 #17 -0.150 H5 #18 0.150 C5 #19 -0.150 H6 #20 0.150 C6 #21 -0.143 H7 #22 0.150 C7 #23 0.710 H8 #24 0.150 C8 #25 -0.143 H9 #26 0.150 C9 #27 -0.150 H10 #28 0.150 C10 #29 -0.150 H11 #30 0.150 C11 #31 0.083 H12 #32 0.150 C12 #33 -0.150 C13 #34 0.083 C14 #35 -0.143 C15 #36 0.086 C16 #37 -0.150 # fchar O1 #1 0.000 C17 #2 0.000 O2 #3 0.000 C18 #4 0.000 O3 #5 0.000 C19 #6 0.000 O4 #7 0.000 C20 #8 0.000 O5 #9 0.000 H1 #10 0.000 C1 #11 0.000 H2 #12 0.000 C2 #13 0.000 H3 #14 0.000 C3 #15 0.000 H4 #16 0.000 C4 #17 0.000 H5 #18 0.000 C5 #19 0.000 H6 #20 0.000 C6 #21 0.000 H7 #22 0.000 C7 #23 0.000 H8 #24 0.000 C8 #25 0.000 H9 #26 0.000 C9 #27 0.000 H10 #28 0.000 C10 #29 0.000 H11 #30 0.000 C11 #31 0.000 H12 #32 0.000 C12 #33 0.000 C13 #34 0.000 C14 #35 0.000 C15 #36 0.000 C16 #37 0.000 model CUGBEL RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 10 SUBRING 1 has 6 PI electrons SUBRING 2 has 2 PI electrons # ty C1 #1 2 C2 #2 2 C3 #3 2 C4 #4 1 C5 #5 1 C6 #6 1 C7 #7 1 C8 #8 2 C9 #9 3 N10 #10 10 O11 #11 6 C12 #12 1 C13 #13 1 C14 #14 4 N15 #15 42 O16 #16 7 H4 #17 5 H41 #18 5 H5 #19 5 H51 #20 5 H6 #21 5 H61 #22 5 H7 #23 5 H71 #24 5 H10 #25 28 H12 #26 5 H121 #27 5 H13 #28 5 H131 #29 5 H132 #30 5 # symb C1 #1 C=C C2 #2 C=C C3 #3 C=C C4 #4 CR C5 #5 CR C6 #6 CR C7 #7 CR C8 #8 C=C C9 #9 C=ON N10 #10 NC=O O11 #11 OC=C C12 #12 CR C13 #13 CR C14 #14 CSP N15 #15 NSP O16 #16 O=CN H4 #17 HC H41 #18 HC H5 #19 HC H51 #20 HC H6 #21 HC H61 #22 HC H7 #23 HC H71 #24 HC H10 #25 HNCO H12 #26 HC H121 #27 HC H13 #28 HC H131 #29 HC H132 #30 HC # char C1 #1 0.186 C2 #2 0.065 C3 #3 -0.138 C4 #4 0.138 C5 #5 0.000 C6 #6 0.000 C7 #7 0.138 C8 #8 -0.124 C9 #9 0.616 N10 #10 -0.539 O11 #11 -0.357 C12 #12 0.280 C13 #13 0.000 C14 #14 0.492 N15 #15 -0.557 O16 #16 -0.570 H4 #17 0.000 H41 #18 0.000 H5 #19 0.000 H51 #20 0.000 H6 #21 0.000 H61 #22 0.000 H7 #23 0.000 H71 #24 0.000 H10 #25 0.370 H12 #26 0.000 H121 #27 0.000 H13 #28 0.000 H131 #29 0.000 H132 #30 0.000 # fchar C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 N10 #10 0.000 O11 #11 0.000 C12 #12 0.000 C13 #13 0.000 C14 #14 0.000 N15 #15 0.000 O16 #16 0.000 H4 #17 0.000 H41 #18 0.000 H5 #19 0.000 H51 #20 0.000 H6 #21 0.000 H61 #22 0.000 H7 #23 0.000 H71 #24 0.000 H10 #25 0.000 H12 #26 0.000 H121 #27 0.000 H13 #28 0.000 H131 #29 0.000 H132 #30 0.000 model CUGGOA # ty CL2 #1 12 CL4 #2 12 CL5 #3 12 CL61 #4 12 CL62 #5 12 O11 #6 7 O12 #7 6 O61 #8 32 O62 #9 32 N6 #10 45 C1 #11 3 C2 #12 1 C3 #13 2 C4 #14 2 C5 #15 1 C6 #16 1 C7 #17 1 H1 #18 24 H2 #19 5 H3 #20 5 H4 #21 5 H5 #22 5 H6 #23 5 # symb CL2 #1 CL CL4 #2 CL CL5 #3 CL CL61 #4 CL CL62 #5 CL O11 #6 O=CO O12 #7 OC=O O61 #8 O2N O62 #9 O2N N6 #10 NO2 C1 #11 COO C2 #12 CR C3 #13 C=C C4 #14 C=C C5 #15 CR C6 #16 CR C7 #17 CR H1 #18 HOCO H2 #19 HC H3 #20 HC H4 #21 HC H5 #22 HC H6 #23 HC # char CL2 #1 -0.290 CL4 #2 -0.140 CL5 #3 -0.290 CL61 #4 -0.290 CL62 #5 -0.290 O11 #6 -0.570 O12 #7 -0.650 O61 #8 -0.520 O62 #9 -0.520 N6 #10 0.800 C1 #11 0.659 C2 #12 0.489 C3 #13 -0.288 C4 #14 0.002 C5 #15 0.428 C6 #16 0.820 C7 #17 0.000 H1 #18 0.500 H2 #19 0.150 H3 #20 0.000 H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 # fchar CL2 #1 0.000 CL4 #2 0.000 CL5 #3 0.000 CL61 #4 0.000 CL62 #5 0.000 O11 #6 0.000 O12 #7 0.000 O61 #8 0.000 O62 #9 0.000 N6 #10 0.000 C1 #11 0.000 C2 #12 0.000 C3 #13 0.000 C4 #14 0.000 C5 #15 0.000 C6 #16 0.000 C7 #17 0.000 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000 H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 model CUGLOF RING 1 HAS 5 SUBRINGS SUBRING 2 IS A 4-MEMBERED RING SUBRING 5 IS A 4-MEMBERED RING SUBRING 1 has 0 PI electrons SUBRING 3 has 0 PI electrons SUBRING 4 has 0 PI electrons # ty C1 #1 20 C2 #2 1 C3 #3 1 C4 #4 20 C5 #5 20 C6 #6 20 C7 #7 20 C8 #8 20 C9 #9 1 C10 #10 1 N1 #11 45 N2 #12 45 N3 #13 45 O1 #14 32 O2 #15 32 O3 #16 32 O4 #17 32 O5 #18 32 O6 #19 32 H1 #20 5 H2 #21 5 H3 #22 5 H4 #23 5 H5 #24 5 H6 #25 5 H7 #26 5 H8 #27 5 H9 #28 5 # symb C1 #1 CR4R C2 #2 CR C3 #3 CR C4 #4 CR4R C5 #5 CR4R C6 #6 CR4R C7 #7 CR4R C8 #8 CR4R C9 #9 CR C10 #10 CR N1 #11 NO2 N2 #12 NO2 N3 #13 NO2 O1 #14 O2N O2 #15 O2N O3 #16 O2N O4 #17 O2N O5 #18 O2N O6 #19 O2N H1 #20 HC H2 #21 HC H3 #22 HC H4 #23 HC H5 #24 HC H6 #25 HC H7 #26 HC H8 #27 HC H9 #28 HC # char C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.241 C8 #8 0.000 C9 #9 0.480 C10 #10 0.000 N1 #11 0.800 N2 #12 0.800 N3 #13 0.799 O1 #14 -0.520 O2 #15 -0.520 O3 #16 -0.520 O4 #17 -0.520 O5 #18 -0.520 O6 #19 -0.520 H1 #20 0.000 H2 #21 0.000 H3 #22 0.000 H4 #23 0.000 H5 #24 0.000 H6 #25 0.000 H7 #26 0.000 H8 #27 0.000 H9 #28 0.000 # fchar C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 C10 #10 0.000 N1 #11 0.000 N2 #12 0.000 N3 #13 0.000 O1 #14 0.000 O2 #15 0.000 O3 #16 0.000 O4 #17 0.000 O5 #18 0.000 O6 #19 0.000 H1 #20 0.000 H2 #21 0.000 H3 #22 0.000 H4 #23 0.000 H5 #24 0.000 H6 #25 0.000 H7 #26 0.000 H8 #27 0.000 H9 #28 0.000 model CUJYUB10 RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty S1 #1 15 O1 #2 6 C1 #3 37 C2 #4 37 C3 #5 37 C4 #6 37 C5 #7 1 C6 #8 37 C7 #9 3 C8 #10 1 N1 #11 58 N2 #12 9 H1 #13 21 H2 #14 5 H3 #15 5 H4 #16 5 H5 #17 5 H6 #18 5 H7 #19 5 H8 #20 5 H9 #21 5 H10 #22 5 H11 #23 5 # symb S1 #1 S O1 #2 -O- C1 #3 CB C2 #4 CB C3 #5 CB C4 #6 CB C5 #7 CR C6 #8 CB C7 #9 C=N C8 #10 CR N1 #11 NPD+ N2 #12 N=C H1 #13 HO H2 #14 HC H3 #15 HC H4 #16 HC H5 #17 HC H6 #18 HC H7 #19 HC H8 #20 HC H9 #21 HC H10 #22 HC H11 #23 HC # char S1 #1 -0.371 O1 #2 -0.337 C1 #3 -0.150 C2 #4 -0.150 C3 #5 -0.150 C4 #6 0.211 C5 #7 0.488 C6 #8 0.447 C7 #9 0.505 C8 #10 0.230 N1 #11 -0.210 N2 #12 -0.513 H1 #13 0.400 H2 #14 0.150 H3 #15 0.150 H4 #16 0.150 H5 #17 0.150 H6 #18 0.000 H7 #19 0.000 H8 #20 0.000 H9 #21 0.000 H10 #22 0.000 H11 #23 0.000 # fchar S1 #1 0.000 O1 #2 0.000 C1 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000 C7 #9 0.000 C8 #10 0.000 N1 #11 1.000 N2 #12 0.000 H1 #13 0.000 H2 #14 0.000 H3 #15 0.000 H4 #16 0.000 H5 #17 0.000 H6 #18 0.000 H7 #19 0.000 H8 #20 0.000 H9 #21 0.000 H10 #22 0.000 H11 #23 0.000 model CULGEV10 RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty S1 #1 18 N1 #2 43 O1 #3 32 O2 #4 32 O3 #5 6 C1 #6 22 C2 #7 37 C3 #8 37 C4 #9 37 C5 #10 37 C6 #11 37 C7 #12 37 C8 #13 1 H1 #14 5 H2 #15 5 H3 #16 5 H4 #17 5 H5 #18 5 H6 #19 5 H7 #20 5 H8 #21 5 H9 #22 5 # symb S1 #1 SO2N N1 #2 NSO2 O1 #3 O2S O2 #4 O2S O3 #5 OR C1 #6 CR3R C2 #7 CB C3 #8 CB C4 #9 CB C5 #10 CB C6 #11 CB C7 #12 CB C8 #13 CR H1 #14 HC H2 #15 HC H3 #16 HC H4 #17 HC H5 #18 HC H6 #19 HC H7 #20 HC H8 #21 HC H9 #22 HC # char S1 #1 1.333 N1 #2 -0.452 O1 #3 -0.650 O2 #4 -0.650 O3 #5 -0.065 C1 #6 0.311 C2 #7 -0.032 C3 #8 -0.150 C4 #9 -0.150 C5 #10 -0.150 C6 #11 -0.150 C7 #12 -0.150 C8 #13 0.105 H1 #14 0.100 H2 #15 0.150 H3 #16 0.150 H4 #17 0.150 H5 #18 0.150 H6 #19 0.150 H7 #20 0.000 H8 #21 0.000 H9 #22 0.000 # fchar S1 #1 0.000 N1 #2 0.000 O1 #3 0.000 O2 #4 0.000 O3 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000 C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 C7 #12 0.000 C8 #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000 H4 #17 0.000 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000 H8 #21 0.000 H9 #22 0.000 model CULHIA10 RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 6 SUBRING 1 has 2 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 0 PI electrons # ty C1 #1 1 C2 #2 1 C3 #3 1 C4 #4 1 C5 #5 1 N1 #6 8 C6 #7 1 C7 #8 1 N2 #9 68 C8 #10 1 C9 #11 1 C10 #12 1 C11 #13 1 C12 #14 1 O1 #15 32 H1 #16 5 H2 #17 5 H3 #18 5 H4 #19 5 H5 #20 5 H6 #21 5 H7 #22 5 H8 #23 5 H9 #24 5 H10 #25 5 H11 #26 5 H12 #27 5 H13 #28 5 H14 #29 5 H15 #30 5 H16 #31 5 H17 #32 5 H18 #33 5 H19 #34 5 H20 #35 5 H21 #36 5 H22 #37 5 H23 #38 5 H24 #39 5 # symb C1 #1 CR C2 #2 CR C3 #3 CR C4 #4 CR C5 #5 CR N1 #6 NR C6 #7 CR C7 #8 CR N2 #9 N3OX C8 #10 CR C9 #11 CR C10 #12 CR C11 #13 CR C12 #14 CR O1 #15 OXN H1 #16 HC H2 #17 HC H3 #18 HC H4 #19 HC H5 #20 HC H6 #21 HC H7 #22 HC H8 #23 HC H9 #24 HC H10 #25 HC H11 #26 HC H12 #27 HC H13 #28 HC H14 #29 HC H15 #30 HC H16 #31 HC H17 #32 HC H18 #33 HC H19 #34 HC H20 #35 HC H21 #36 HC H22 #37 HC H23 #38 HC H24 #39 HC # char C1 #1 0.270 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.270 N1 #6 -0.810 C6 #7 0.270 C7 #8 0.256 N2 #9 -0.018 C8 #10 0.256 C9 #11 0.000 C10 #12 0.000 C11 #13 0.000 C12 #14 0.256 O1 #15 -0.750 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000 H10 #25 0.000 H11 #26 0.000 H12 #27 0.000 H13 #28 0.000 H14 #29 0.000 H15 #30 0.000 H16 #31 0.000 H17 #32 0.000 H18 #33 0.000 H19 #34 0.000 H20 #35 0.000 H21 #36 0.000 H22 #37 0.000 H23 #38 0.000 H24 #39 0.000 # fchar C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 N1 #6 0.000 C6 #7 0.000 C7 #8 0.000 N2 #9 0.000 C8 #10 0.000 C9 #11 0.000 C10 #12 0.000 C11 #13 0.000 C12 #14 0.000 O1 #15 0.000 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000 H10 #25 0.000 H11 #26 0.000 H12 #27 0.000 H13 #28 0.000 H14 #29 0.000 H15 #30 0.000 H16 #31 0.000 H17 #32 0.000 H18 #33 0.000 H19 #34 0.000 H20 #35 0.000 H21 #36 0.000 H22 #37 0.000 H23 #38 0.000 H24 #39 0.000 model CULVEK RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 3 PI PAIR ON O OR S 5 SUBRING 1 has 4 PI electrons # ty P1 #1 25 CL1 #2 12 O1 #3 6 O2 #4 32 O3 #5 6 C1 #6 1 C2 #7 1 C3 #8 1 C4 #9 1 C5 #10 1 C6 #11 1 C7 #12 1 C8 #13 1 H1 #14 5 H2 #15 5 H3 #16 5 H4 #17 5 H5 #18 5 H6 #19 5 H7 #20 5 H8 #21 5 H9 #22 5 H10 #23 5 H11 #24 5 H12 #25 5 H13 #26 5 H14 #27 5 H15 #28 5 H16 #29 5 # symb P1 #1 PO3 CL1 #2 CL O1 #3 OPO2 O2 #4 OP O3 #5 OPO2 C1 #6 CR C2 #7 CR C3 #8 CR C4 #9 CR C5 #10 CR C6 #11 CR C7 #12 CR C8 #13 CR H1 #14 HC H2 #15 HC H3 #16 HC H4 #17 HC H5 #18 HC H6 #19 HC H7 #20 HC H8 #21 HC H9 #22 HC H10 #23 HC H11 #24 HC H12 #25 HC H13 #26 HC H14 #27 HC H15 #28 HC H16 #29 HC # char P1 #1 1.558 CL1 #2 -0.316 O1 #3 -0.551 O2 #4 -0.700 O3 #5 -0.551 C1 #6 0.280 C2 #7 0.000 C3 #8 0.280 C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 C7 #12 0.000 C8 #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000 H4 #17 0.000 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000 H8 #21 0.000 H9 #22 0.000 H10 #23 0.000 H11 #24 0.000 H12 #25 0.000 H13 #26 0.000 H14 #27 0.000 H15 #28 0.000 H16 #29 0.000 # fchar P1 #1 0.000 CL1 #2 0.000 O1 #3 0.000 O2 #4 0.000 O3 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000 C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 C7 #12 0.000 C8 #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000 H4 #17 0.000 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000 H8 #21 0.000 H9 #22 0.000 H10 #23 0.000 H11 #24 0.000 H12 #25 0.000 H13 #26 0.000 H14 #27 0.000 H15 #28 0.000 H16 #29 0.000 model CUNVAI RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty C1 #1 37 C2 #2 37 C3 #3 37 C4 #4 37 C5 #5 37 C6 #6 37 C9 #7 3 C20 #8 3 O21 #9 7 N2 #10 45 N1 #11 45 N7 #12 40 N8 #13 9 O3 #14 32 O4 #15 32 O2 #16 32 O1 #17 32 C10 #18 1 C22 #19 1 H2 #20 5 H5 #21 5 H6 #22 5 H7 #23 28 H101 #24 5 H102 #25 5 H103 #26 5 H221 #27 5 H222 #28 5 H223 #29 5 # symb C1 #1 CB C2 #2 CB C3 #3 CB C4 #4 CB C5 #5 CB C6 #6 CB C9 #7 C=N C20 #8 C=OR O21 #9 O=CR N2 #10 NO2 N1 #11 NO2 N7 #12 NC=C N8 #13 N=C O3 #14 O2N O4 #15 O2N O2 #16 O2N O1 #17 O2N C10 #18 CR C22 #19 CR H2 #20 HC H5 #21 HC H6 #22 HC H7 #23 HNCC H101 #24 HC H102 #25 HC H103 #26 HC H221 #27 HC H222 #28 HC H223 #29 HC # char C1 #1 0.133 C2 #2 -0.150 C3 #3 0.133 C4 #4 0.100 C5 #5 -0.150 C6 #6 -0.150 C9 #7 0.389 C20 #8 0.509 O21 #9 -0.570 N2 #10 0.907 N1 #11 0.907 N7 #12 -0.458 N8 #13 -0.492 O3 #14 -0.520 O4 #15 -0.520 O2 #16 -0.520 O1 #17 -0.520 C10 #18 0.061 C22 #19 0.061 H2 #20 0.150 H5 #21 0.150 H6 #22 0.150 H7 #23 0.400 H101 #24 0.000 H102 #25 0.000 H103 #26 0.000 H221 #27 0.000 H222 #28 0.000 H223 #29 0.000 # fchar C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C9 #7 0.000 C20 #8 0.000 O21 #9 0.000 N2 #10 0.000 N1 #11 0.000 N7 #12 0.000 N8 #13 0.000 O3 #14 0.000 O4 #15 0.000 O2 #16 0.000 O1 #17 0.000 C10 #18 0.000 C22 #19 0.000 H2 #20 0.000 H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H101 #24 0.000 H102 #25 0.000 H103 #26 0.000 H221 #27 0.000 H222 #28 0.000 H223 #29 0.000 model CUNVEM RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING # ty CL1 #1 12 S1 #2 15 O2 #3 6 O1 #4 7 N1 #5 42 C1 #6 22 C2 #7 22 C3 #8 22 C4 #9 4 C5 #10 3 C6 #11 1 C7 #12 1 C8 #13 1 C9 #14 1 C10 #15 1 H61 #16 5 H62 #17 5 H63 #18 5 H81 #19 5 H82 #20 5 H83 #21 5 H91 #22 5 H92 #23 5 H93 #24 5 H101 #25 5 H102 #26 5 H103 #27 5 H31 #28 5 H32 #29 5 # symb CL1 #1 CL S1 #2 S O2 #3 OC=O O1 #4 O=CO N1 #5 NSP C1 #6 CR3R C2 #7 CR3R C3 #8 CR3R C4 #9 CSP C5 #10 COO C6 #11 CR C7 #12 CR C8 #13 CR C9 #14 CR C10 #15 CR H61 #16 HC H62 #17 HC H63 #18 HC H81 #19 HC H82 #20 HC H83 #21 HC H91 #22 HC H92 #23 HC H93 #24 HC H101 #25 HC H102 #26 HC H103 #27 HC H31 #28 HC H32 #29 HC # char CL1 #1 -0.227 S1 #2 -0.371 O2 #3 -0.430 O1 #4 -0.570 N1 #5 -0.557 C1 #6 0.227 C2 #7 0.246 C3 #8 -0.200 C4 #9 0.452 C5 #10 0.720 C6 #11 0.280 C7 #12 0.230 C8 #13 0.000 C9 #14 0.000 C10 #15 0.000 H61 #16 0.000 H62 #17 0.000 H63 #18 0.000 H81 #19 0.000 H82 #20 0.000 H83 #21 0.000 H91 #22 0.000 H92 #23 0.000 H93 #24 0.000 H101 #25 0.000 H102 #26 0.000 H103 #27 0.000 H31 #28 0.100 H32 #29 0.100 # fchar CL1 #1 0.000 S1 #2 0.000 O2 #3 0.000 O1 #4 0.000 N1 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000 C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 C7 #12 0.000 C8 #13 0.000 C9 #14 0.000 C10 #15 0.000 H61 #16 0.000 H62 #17 0.000 H63 #18 0.000 H81 #19 0.000 H82 #20 0.000 H83 #21 0.000 H91 #22 0.000 H92 #23 0.000 H93 #24 0.000 H101 #25 0.000 H102 #26 0.000 H103 #27 0.000 H31 #28 0.000 H32 #29 0.000 model CURZIY RING 1 HAS 3 SUBRINGS SUBRING 2 IS A 3-MEMBERED RING SUBRING 1 has 0 PI electrons SUBRING 3 has 0 PI electrons # ty S1 #1 18 O1 #2 6 O2 #3 32 O3 #4 32 C1 #5 1 C3 #6 1 C4 #7 1 C5 #8 22 C6 #9 22 C7 #10 1 C9 #11 1 C8 #12 1 H1 #13 5 H3 #14 5 H4 #15 5 H5 #16 5 H6 #17 5 H71 #18 5 H72 #19 5 H91 #20 5 H912 #21 5 H93 #22 5 H81 #23 5 H82 #24 5 # symb S1 #1 SO2 O1 #2 OR O2 #3 O2S O3 #4 O2S C1 #5 CR C3 #6 CR C4 #7 CR C5 #8 CR3R C6 #9 CR3R C7 #10 CR C9 #11 CR C8 #12 CR H1 #13 HC H3 #14 HC H4 #15 HC H5 #16 HC H6 #17 HC H71 #18 HC H72 #19 HC H91 #20 HC H912 #21 HC H93 #22 HC H81 #23 HC H82 #24 HC # char S1 #1 1.090 O1 #2 -0.296 O2 #3 -0.650 O3 #4 -0.650 C1 #5 0.200 C3 #6 0.105 C4 #7 0.095 C5 #8 -0.047 C6 #9 -0.047 C7 #10 0.000 C9 #11 0.000 C8 #12 0.000 H1 #13 0.000 H3 #14 0.000 H4 #15 0.000 H5 #16 0.100 H6 #17 0.100 H71 #18 0.000 H72 #19 0.000 H91 #20 0.000 H912 #21 0.000 H93 #22 0.000 H81 #23 0.000 H82 #24 0.000 # fchar S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 O3 #4 0.000 C1 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 C7 #10 0.000 C9 #11 0.000 C8 #12 0.000 H1 #13 0.000 H3 #14 0.000 H4 #15 0.000 H5 #16 0.000 H6 #17 0.000 H71 #18 0.000 H72 #19 0.000 H91 #20 0.000 H912 #21 0.000 H93 #22 0.000 H81 #23 0.000 H82 #24 0.000 model CUVFOO # ty O1 #1 32 O2 #2 32 C1 #3 41 C2 #4 1 N1 #5 34 C3 #6 1 S1 #7 15 S2 #8 15 C4 #9 1 C5 #10 1 C6 #11 3 O3 #12 7 O4 #13 6 H1 #14 5 H2 #15 36 H3 #16 36 H4 #17 36 H5 #18 5 H6 #19 5 H7 #20 5 H8 #21 5 H9 #22 5 H10 #23 5 H11 #24 24 # symb O1 #1 O2CM O2 #2 O2CM C1 #3 CO2M C2 #4 CR N1 #5 NR+ C3 #6 CR S1 #7 S S2 #8 S C4 #9 CR C5 #10 CR C6 #11 COO O3 #12 O=CO O4 #13 OC=O H1 #14 HC H2 #15 HNR+ H3 #16 HNR+ H4 #17 HNR+ H5 #18 HC H6 #19 HC H7 #20 HC H8 #21 HC H9 #22 HC H10 #23 HC H11 #24 HOCO # char O1 #1 -0.900 O2 #2 -0.900 C1 #3 0.906 C2 #4 0.397 N1 #5 -0.853 C3 #6 0.230 S1 #7 -0.230 S2 #8 -0.230 C4 #9 0.230 C5 #10 0.061 C6 #11 0.659 O3 #12 -0.570 O4 #13 -0.650 H1 #14 0.000 H2 #15 0.450 H3 #16 0.450 H4 #17 0.450 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000 H8 #21 0.000 H9 #22 0.000 H10 #23 0.000 H11 #24 0.500 # fchar O1 #1 -0.500 O2 #2 -0.500 C1 #3 0.000 C2 #4 0.000 N1 #5 1.000 C3 #6 0.000 S1 #7 0.000 S2 #8 0.000 C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 O3 #12 0.000 O4 #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000 H4 #17 0.000 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000 H8 #21 0.000 H9 #22 0.000 H10 #23 0.000 H11 #24 0.000 model CUVGAB RING 1 HAS 1 SUBRINGS SUBRING 1 has 0 PI electrons # ty P1 #1 25 O1 #2 6 O2 #3 32 O3 #4 6 O4 #5 6 C1 #6 1 C2 #7 1 C3 #8 1 C4 #9 1 C5 #10 1 C6 #11 1 H1 #12 24 H3 #13 21 H4 #14 21 H21 #15 5 H22 #16 5 H31 #17 5 H32 #18 5 H51 #19 5 H52 #20 5 H53 #21 5 H61 #22 5 H62 #23 5 H63 #24 5 # symb P1 #1 PO2 O1 #2 OPO O2 #3 OP O3 #4 OR O4 #5 OR C1 #6 CR C2 #7 CR C3 #8 CR C4 #9 CR C5 #10 CR C6 #11 CR H1 #12 HOP H3 #13 HOR H4 #14 HOR H21 #15 HC H22 #16 HC H31 #17 HC H32 #18 HC H51 #19 HC H52 #20 HC H53 #21 HC H61 #22 HC H62 #23 HC H63 #24 HC # char P1 #1 0.971 O1 #2 -0.771 O2 #3 -0.700 O3 #4 -0.680 O4 #5 -0.680 C1 #6 0.280 C2 #7 0.000 C3 #8 0.000 C4 #9 0.280 C5 #10 0.000 C6 #11 0.000 H1 #12 0.500 H3 #13 0.400 H4 #14 0.400 H21 #15 0.000 H22 #16 0.000 H31 #17 0.000 H32 #18 0.000 H51 #19 0.000 H52 #20 0.000 H53 #21 0.000 H61 #22 0.000 H62 #23 0.000 H63 #24 0.000 # fchar P1 #1 0.000 O1 #2 0.000 O2 #3 0.000 O3 #4 0.000 O4 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000 C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 H1 #12 0.000 H3 #13 0.000 H4 #14 0.000 H21 #15 0.000 H22 #16 0.000 H31 #17 0.000 H32 #18 0.000 H51 #19 0.000 H52 #20 0.000 H53 #21 0.000 H61 #22 0.000 H62 #23 0.000 H63 #24 0.000 model CUVJOS # ty N1 #1 8 N2 #2 34 C3 #3 1 H11 #4 23 H21 #5 23 H12 #6 36 H22 #7 36 H13 #8 5 H23 #9 5 H33 #10 5 # symb N1 #1 NR N2 #2 NR+ C3 #3 CR H11 #4 HNR H21 #5 HNR H12 #6 HNR+ H22 #7 HNR+ H13 #8 HC H23 #9 HC H33 #10 HC # char N1 #1 -0.482 N2 #2 -0.641 C3 #3 0.503 H11 #4 0.360 H21 #5 0.360 H12 #6 0.450 H22 #7 0.450 H13 #8 0.000 H23 #9 0.000 H33 #10 0.000 # fchar N1 #1 0.000 N2 #2 1.000 C3 #3 0.000 H11 #4 0.000 H21 #5 0.000 H12 #6 0.000 H22 #7 0.000 H13 #8 0.000 H23 #9 0.000 H33 #10 0.000 model CUYRAP RING 1 HAS 2 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 6 PI electrons SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 2 IS AROMATIC # ty O1 #1 59 O2 #2 7 O3 #3 6 O4 #4 6 C2 #5 63 C3 #6 64 C4 #7 37 C5 #8 37 C6 #9 37 C7 #10 37 C8 #11 63 C9 #12 64 C10 #13 3 C11 #14 1 C12 #15 1 C13 #16 1 H3 #17 5 H5 #18 5 H7 #19 5 H111 #20 5 H112 #21 5 H121 #22 5 H122 #23 5 H131 #24 5 H132 #25 5 H114 #26 5 H124 #27 5 H134 #28 5 # symb O1 #1 OFUR O2 #2 O=CR O3 #3 OC=C O4 #4 OC=C C2 #5 C5A C3 #6 C5B C4 #7 CB C5 #8 CB C6 #9 CB C7 #10 CB C8 #11 C5A C9 #12 C5B C10 #13 C=OR C11 #14 CR C12 #15 CR C13 #16 CR H3 #17 HC H5 #18 HC H7 #19 HC H111 #20 HC H112 #21 HC H121 #22 HC H122 #23 HC H131 #24 HC H132 #25 HC H114 #26 HC H124 #27 HC H134 #28 HC # char O1 #1 -0.280 O2 #2 -0.570 O3 #3 -0.363 O4 #4 -0.363 C2 #5 0.055 C3 #6 -0.150 C4 #7 0.083 C5 #8 -0.150 C6 #9 0.083 C7 #10 -0.150 C8 #11 0.140 C9 #12 0.000 C10 #13 0.594 C11 #14 0.061 C12 #15 0.280 C13 #16 0.280 H3 #17 0.150 H5 #18 0.150 H7 #19 0.150 H111 #20 0.000 H112 #21 0.000 H121 #22 0.000 H122 #23 0.000 H131 #24 0.000 H132 #25 0.000 H114 #26 0.000 H124 #27 0.000 H134 #28 0.000 # fchar O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 O4 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 C9 #12 0.000 C10 #13 0.000 C11 #14 0.000 C12 #15 0.000 C13 #16 0.000 H3 #17 0.000 H5 #18 0.000 H7 #19 0.000 H111 #20 0.000 H112 #21 0.000 H121 #22 0.000 H122 #23 0.000 H131 #24 0.000 H132 #25 0.000 H114 #26 0.000 H124 #27 0.000 H134 #28 0.000 model CYANAM01 # ty N1 #1 43 N2 #2 42 C1 #3 4 H1 #4 28 H2 #5 28 # symb N1 #1 NC%N N2 #2 NSP C1 #3 CSP H1 #4 HNC% H2 #5 HNC% # char N1 #1 -0.966 N2 #2 -0.557 C1 #3 0.683 H1 #4 0.420 H2 #5 0.420 # fchar N1 #1 0.000 N2 #2 0.000 C1 #3 0.000 H1 #4 0.000 H2 #5 0.000 model CYGUAN01 RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS PI PAIR ON SP2-N 4 SUBRING 1 has 6 PI electrons # ty CL1 #1 12 N1 #2 55 C1 #3 1 N2 #4 40 C2 #5 3 N3 #6 9 C3 #7 57 C4 #8 1 C5 #9 1 N4 #10 40 N5 #11 55 C6 #12 37 C7 #13 37 C8 #14 37 C9 #15 37 C10 #16 37 C11 #17 37 H1 #18 5 H2 #19 5 H3 #20 5 H4 #21 5 H5 #22 5 H6 #23 5 H7 #24 28 H8 #25 28 H9 #26 28 H10 #27 36 H11 #28 36 H12 #29 5 H13 #30 5 H14 #31 5 H15 #32 5 # symb CL1 #1 CL N1 #2 NCN+ C1 #3 CR N2 #4 NC=N C2 #5 CGD N3 #6 N=C C3 #7 CNN+ C4 #8 CR C5 #9 CR N4 #10 NC=N N5 #11 NCN+ C6 #12 CB C7 #13 CB C8 #14 CB C9 #15 CB C10 #16 CB C11 #17 CB H1 #18 HC H2 #19 HC H3 #20 HC H4 #21 HC H5 #22 HC H6 #23 HC H7 #24 HNCN H8 #25 HNCN H9 #26 HNCN H10 #27 HNN+ H11 #28 HNN+ H12 #29 HC H13 #30 HC H14 #31 HC H15 #32 HC # char CL1 #1 -0.177 N1 #2 -0.693 C1 #3 0.859 N2 #4 -0.819 C2 #5 0.550 N3 #6 -0.651 C3 #7 0.910 C4 #8 0.000 C5 #9 0.000 N4 #10 -0.850 N5 #11 -0.754 C6 #12 0.349 C7 #13 -0.150 C8 #14 -0.150 C9 #15 0.177 C10 #16 -0.150 C11 #17 -0.150 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000 H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.400 H8 #25 0.400 H9 #26 0.400 H10 #27 0.450 H11 #28 0.450 H12 #29 0.150 H13 #30 0.150 H14 #31 0.150 H15 #32 0.150 # fchar CL1 #1 0.000 N1 #2 0.500 C1 #3 0.000 N2 #4 0.000 C2 #5 0.000 N3 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 N4 #10 0.000 N5 #11 0.500 C6 #12 0.000 C7 #13 0.000 C8 #14 0.000 C9 #15 0.000 C10 #16 0.000 C11 #17 0.000 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000 H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000 H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 H11 #28 0.000 H12 #29 0.000 H13 #30 0.000 H14 #31 0.000 H15 #32 0.000 model DABHAP RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS PI PAIR ON SP2-N 17 SUBRING 1 has 6 PI electrons # ty C1 #1 37 C2 #2 37 C3 #3 37 C4 #4 37 C5 #5 37 C6 #6 37 N7 #7 40 S8 #8 18 O9 #9 32 O10 #10 32 N11 #11 9 C12 #12 3 C13 #13 2 C14 #14 2 N15 #15 9 C16 #16 3 N17 #17 40 O18 #18 6 C19 #19 1 C20 #20 1 H2 #21 5 H3 #22 5 H5 #23 5 H6 #24 5 H7 #25 28 H71 #26 28 H13 #27 5 H17 #28 28 H19 #29 5 H191 #30 5 H192 #31 5 H20 #32 5 H201 #33 5 H202 #34 5 # symb C1 #1 CB C2 #2 CB C3 #3 CB C4 #4 CB C5 #5 CB C6 #6 CB N7 #7 NC=C S8 #8 SO2N O9 #9 O2S O10 #10 O2S N11 #11 N=C C12 #12 C=N C13 #13 C=C C14 #14 C=C N15 #15 N=C C16 #16 C=N N17 #17 NC=N O18 #18 OC=C C19 #19 CR C20 #20 CR H2 #21 HC H3 #22 HC H5 #23 HC H6 #24 HC H7 #25 HNCC H71 #26 HNCC H13 #27 HC H17 #28 HNCN H19 #29 HC H191 #30 HC H192 #31 HC H20 #32 HC H201 #33 HC H202 #34 HC # char C1 #1 0.100 C2 #2 -0.150 C3 #3 -0.150 C4 #4 -0.009 C5 #5 -0.150 C6 #6 -0.150 N7 #7 -0.900 S8 #8 1.497 O9 #9 -0.650 O10 #10 -0.650 N11 #11 -0.638 C12 #12 0.486 C13 #13 -0.136 C14 #14 0.248 N15 #15 -0.621 C16 #16 0.439 N17 #17 -0.500 O18 #18 -0.357 C19 #19 0.280 C20 #20 0.061 H2 #21 0.150 H3 #22 0.150 H5 #23 0.150 H6 #24 0.150 H7 #25 0.400 H71 #26 0.400 H13 #27 0.150 H17 #28 0.400 H19 #29 0.000 H191 #30 0.000 H192 #31 0.000 H20 #32 0.000 H201 #33 0.000 H202 #34 0.000 # fchar C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 N7 #7 0.000 S8 #8 0.000 O9 #9 0.000 O10 #10 0.000 N11 #11 0.000 C12 #12 0.000 C13 #13 0.000 C14 #14 0.000 N15 #15 0.000 C16 #16 0.000 N17 #17 0.000 O18 #18 0.000 C19 #19 0.000 C20 #20 0.000 H2 #21 0.000 H3 #22 0.000 H5 #23 0.000 H6 #24 0.000 H7 #25 0.000 H71 #26 0.000 H13 #27 0.000 H17 #28 0.000 H19 #29 0.000 H191 #30 0.000 H192 #31 0.000 H20 #32 0.000 H201 #33 0.000 H202 #34 0.000 model DABLIB RING 1 HAS 3 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING SUBRING 3 IS A 3-MEMBERED RING SUBRING 2 has 0 PI electrons # ty C1 #1 22 C2 #2 1 C3 #3 22 F1 #4 11 F2 #5 11 H1 #6 5 H2 #7 5 C1B #8 22 C1J #9 22 H2J #10 5 C2H #11 1 H1B #12 5 C1H #13 22 C3H #14 22 H1J #15 5 H2H #16 5 H2B #17 5 H1H #18 5 F1H #19 11 F2H #20 11 # symb C1 #1 CR3R C2 #2 CR C3 #3 CR3R F1 #4 F F2 #5 F H1 #6 HC H2 #7 HC C1B #8 CR3R C1J #9 CR3R H2J #10 HC C2H #11 CR H1B #12 HC C1H #13 CR3R C3H #14 CR3R H1J #15 HC H2H #16 HC H2B #17 HC H1H #18 HC F1H #19 F F2H #20 F # char C1 #1 -0.195 C2 #2 0.190 C3 #3 0.463 F1 #4 -0.232 F2 #5 -0.232 H1 #6 0.100 H2 #7 0.000 C1B #8 -0.195 C1J #9 -0.195 H2J #10 0.000 C2H #11 0.190 H1B #12 0.100 C1H #13 -0.195 C3H #14 0.463 H1J #15 0.100 H2H #16 0.000 H2B #17 0.000 H1H #18 0.100 F1H #19 -0.232 F2H #20 -0.232 # fchar C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 F1 #4 0.000 F2 #5 0.000 H1 #6 0.000 H2 #7 0.000 C1B #8 0.000 C1J #9 0.000 H2J #10 0.000 C2H #11 0.000 H1B #12 0.000 C1H #13 0.000 C3H #14 0.000 H1J #15 0.000 H2H #16 0.000 H2B #17 0.000 H1H #18 0.000 F1H #19 0.000 F2H #20 0.000 model DACSAB RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 3 PI PAIR ON SP2-N 5 SUBRING 1 has 4 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty F1 #1 11 O11 #2 32 O1 #3 6 P2 #4 25 N3 #5 8 C4 #6 1 C5 #7 1 C6 #8 1 C7 #9 1 C8 #10 1 C9 #11 37 C10 #12 37 C11 #13 37 C12 #14 37 C13 #15 37 C14 #16 37 H31 #17 5 H32 #18 5 H41 #19 5 H42 #20 5 H51 #21 5 H52 #22 5 H7 #23 5 H81 #24 5 H82 #25 5 H83 #26 5 H10 #27 5 H11 #28 5 H12 #29 5 H13 #30 5 H14 #31 5 # symb F1 #1 F O11 #2 OP O1 #3 OPO P2 #4 PO2 N3 #5 NR C4 #6 CR C5 #7 CR C6 #8 CR C7 #9 CR C8 #10 CR C9 #11 CB C10 #12 CB C11 #13 CB C12 #14 CB C13 #15 CB C14 #16 CB H31 #17 HC H32 #18 HC H41 #19 HC H42 #20 HC H51 #21 HC H52 #22 HC H7 #23 HC H81 #24 HC H82 #25 HC H83 #26 HC H10 #27 HC H11 #28 HC H12 #29 HC H13 #30 HC H14 #31 HC # char F1 #1 -0.329 O11 #2 -0.700 O1 #3 -0.551 P2 #4 1.568 N3 #5 -0.808 C4 #6 0.270 C5 #7 0.000 C6 #8 0.280 C7 #9 0.413 C8 #10 0.000 C9 #11 -0.143 C10 #12 -0.150 C11 #13 -0.150 C12 #14 -0.150 C13 #15 -0.150 C14 #16 -0.150 H31 #17 0.000 H32 #18 0.000 H41 #19 0.000 H42 #20 0.000 H51 #21 0.000 H52 #22 0.000 H7 #23 0.000 H81 #24 0.000 H82 #25 0.000 H83 #26 0.000 H10 #27 0.150 H11 #28 0.150 H12 #29 0.150 H13 #30 0.150 H14 #31 0.150 # fchar F1 #1 0.000 O11 #2 0.000 O1 #3 0.000 P2 #4 0.000 N3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000 C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 C10 #12 0.000 C11 #13 0.000 C12 #14 0.000 C13 #15 0.000 C14 #16 0.000 H31 #17 0.000 H32 #18 0.000 H41 #19 0.000 H42 #20 0.000 H51 #21 0.000 H52 #22 0.000 H7 #23 0.000 H81 #24 0.000 H82 #25 0.000 H83 #26 0.000 H10 #27 0.000 H11 #28 0.000 H12 #29 0.000 H13 #30 0.000 H14 #31 0.000 model DACYIP RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 4-MEMBERED RING # ty S9 #1 72 P1 #2 25 N7 #3 8 C2 #4 20 C3 #5 20 C4 #6 1 C5 #7 1 C6 #8 1 C8 #9 1 H31 #10 5 H41 #11 5 H42 #12 5 H43 #13 5 H51 #14 5 H52 #15 5 H53 #16 5 H61 #17 5 H62 #18 5 H81 #19 5 H82 #20 5 H83 #21 5 C2G #22 20 C8G #23 1 H62G #24 5 C4G #25 1 C5G #26 1 H81G #27 5 H82G #28 5 H83G #29 5 H41G #30 5 H42G #31 5 H43G #32 5 H51G #33 5 H52G #34 5 H53G #35 5 # symb S9 #1 S-P P1 #2 PTET N7 #3 NR C2 #4 CR4R C3 #5 CR4R C4 #6 CR C5 #7 CR C6 #8 CR C8 #9 CR H31 #10 HC H41 #11 HC H42 #12 HC H43 #13 HC H51 #14 HC H52 #15 HC H53 #16 HC H61 #17 HC H62 #18 HC H81 #19 HC H82 #20 HC H83 #21 HC C2G #22 CR4R C8G #23 CR H62G #24 HC C4G #25 CR C5G #26 CR H81G #27 HC H82G #28 HC H83G #29 HC H41G #30 HC H42G #31 HC H43G #32 HC H51G #33 HC H52G #34 HC H53G #35 HC # char S9 #1 -0.677 P1 #2 1.007 N7 #3 -0.808 C2 #4 -0.031 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000 C8 #9 0.270 H31 #10 0.000 H41 #11 0.000 H42 #12 0.000 H43 #13 0.000 H51 #14 0.000 H52 #15 0.000 H53 #16 0.000 H61 #17 0.000 H62 #18 0.000 H81 #19 0.000 H82 #20 0.000 H83 #21 0.000 C2G #22 -0.031 C8G #23 0.270 H62G #24 0.000 C4G #25 0.000 C5G #26 0.000 H81G #27 0.000 H82G #28 0.000 H83G #29 0.000 H41G #30 0.000 H42G #31 0.000 H43G #32 0.000 H51G #33 0.000 H52G #34 0.000 H53G #35 0.000 # fchar S9 #1 0.000 P1 #2 0.000 N7 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000 C8 #9 0.000 H31 #10 0.000 H41 #11 0.000 H42 #12 0.000 H43 #13 0.000 H51 #14 0.000 H52 #15 0.000 H53 #16 0.000 H61 #17 0.000 H62 #18 0.000 H81 #19 0.000 H82 #20 0.000 H83 #21 0.000 C2G #22 0.000 C8G #23 0.000 H62G #24 0.000 C4G #25 0.000 C5G #26 0.000 H81G #27 0.000 H82G #28 0.000 H83G #29 0.000 H41G #30 0.000 H42G #31 0.000 H43G #32 0.000 H51G #33 0.000 H52G #34 0.000 H53G #35 0.000 model DADDAN RING 1 HAS 3 SUBRINGS PI PAIR ON SP2-N 5 SUBRING 1 has 4 PI electrons PI PAIR ON SP2-N 5 SUBRING 3 has 2 PI electrons # ty O10 #1 6 O11 #2 7 O14 #3 7 O15 #4 6 N4 #5 8 C1 #6 2 C2 #7 2 C3 #8 1 C5 #9 1 C6 #10 1 C7 #11 1 C8 #12 1 C9 #13 1 C11 #14 3 C12 #15 1 C13 #16 1 C14 #17 3 H2 #18 5 H7 #19 5 H8 #20 5 H31 #21 5 H32 #22 5 H51 #23 5 H52 #24 5 H61 #25 5 H62 #26 5 H91 #27 5 H92 #28 5 H121 #29 5 H122 #30 5 H131 #31 5 H132 #32 5 # symb O10 #1 OC=O O11 #2 O=CO O14 #3 O=CO O15 #4 OC=O N4 #5 NR C1 #6 C=C C2 #7 C=C C3 #8 CR C5 #9 CR C6 #10 CR C7 #11 CR C8 #12 CR C9 #13 CR C11 #14 COO C12 #15 CR C13 #16 CR C14 #17 COO H2 #18 HC H7 #19 HC H8 #20 HC H31 #21 HC H32 #22 HC H51 #23 HC H52 #24 HC H61 #25 HC H62 #26 HC H91 #27 HC H92 #28 HC H121 #29 HC H122 #30 HC H131 #31 HC H132 #32 HC # char O10 #1 -0.430 O11 #2 -0.570 O14 #3 -0.570 O15 #4 -0.430 N4 #5 -0.810 C1 #6 -0.276 C2 #7 -0.288 C3 #8 0.408 C5 #9 0.270 C6 #10 0.000 C7 #11 0.280 C8 #12 0.408 C9 #13 0.418 C11 #14 0.659 C12 #15 0.061 C13 #16 0.061 C14 #17 0.659 H2 #18 0.150 H7 #19 0.000 H8 #20 0.000 H31 #21 0.000 H32 #22 0.000 H51 #23 0.000 H52 #24 0.000 H61 #25 0.000 H62 #26 0.000 H91 #27 0.000 H92 #28 0.000 H121 #29 0.000 H122 #30 0.000 H131 #31 0.000 H132 #32 0.000 # fchar O10 #1 0.000 O11 #2 0.000 O14 #3 0.000 O15 #4 0.000 N4 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000 C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000 C9 #13 0.000 C11 #14 0.000 C12 #15 0.000 C13 #16 0.000 C14 #17 0.000 H2 #18 0.000 H7 #19 0.000 H8 #20 0.000 H31 #21 0.000 H32 #22 0.000 H51 #23 0.000 H52 #24 0.000 H61 #25 0.000 H62 #26 0.000 H91 #27 0.000 H92 #28 0.000 H121 #29 0.000 H122 #30 0.000 H131 #31 0.000 H132 #32 0.000 model DADLAV RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 3 SUBRING 1 has 4 PI electrons # ty O1 #1 7 O2 #2 7 N1 #3 10 N2 #4 40 C1 #5 3 C2 #6 2 C3 #7 2 C4 #8 2 C5 #9 3 C6 #10 1 C7 #11 2 H1 #12 28 H2 #13 28 H3 #14 28 H4 #15 5 H5 #16 5 H6 #17 5 H7 #18 5 H8 #19 5 # symb O1 #1 O=CN O2 #2 O=CR N1 #3 NC=O N2 #4 NC=C C1 #5 C=ON C2 #6 C=C C3 #7 C=C C4 #8 C=C C5 #9 C=OR C6 #10 CR C7 #11 C=C H1 #12 HNCO H2 #13 HNCC H3 #14 HNCC H4 #15 HC H5 #16 HC H6 #17 HC H7 #18 HC H8 #19 HC # char O1 #1 -0.570 O2 #2 -0.570 N1 #3 -0.539 N2 #4 -0.900 C1 #5 0.616 C2 #6 0.114 C3 #7 0.014 C4 #8 0.109 C5 #9 0.495 C6 #10 0.061 C7 #11 -0.300 H1 #12 0.370 H2 #13 0.400 H3 #14 0.400 H4 #15 0.150 H5 #16 0.150 H6 #17 0.000 H7 #18 0.000 H8 #19 0.000 # fchar O1 #1 0.000 O2 #2 0.000 N1 #3 0.000 N2 #4 0.000 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 H1 #12 0.000 H2 #13 0.000 H3 #14 0.000 H4 #15 0.000 H5 #16 0.000 H6 #17 0.000 H7 #18 0.000 H8 #19 0.000 model DADLEZ RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 4 PI electrons # ty O1 #1 6 C1 #2 3 C2 #3 2 C3 #4 2 C4 #5 2 N1 #6 9 N2 #7 40 C5 #8 3 O2 #9 7 C6 #10 2 C7 #11 1 H1 #12 5 H2 #13 5 H3 #14 5 H4 #15 28 H5 #16 28 H6 #17 5 H7 #18 5 H8 #19 27 # symb O1 #1 OC=C C1 #2 C=N C2 #3 C=C C3 #4 C=C C4 #5 C=C N1 #6 N=C N2 #7 NC=C C5 #8 C=OR O2 #9 O=CR C6 #10 C=C C7 #11 CR H1 #12 HC H2 #13 HC H3 #14 HC H4 #15 HNCC H5 #16 HNCC H6 #17 HC H7 #18 HC H8 #19 HN=C # char O1 #1 -0.227 C1 #2 0.586 C2 #3 0.114 C3 #4 0.014 C4 #5 0.077 N1 #6 -0.850 N2 #7 -0.900 C5 #8 0.495 O2 #9 -0.570 C6 #10 -0.300 C7 #11 0.061 H1 #12 0.000 H2 #13 0.000 H3 #14 0.000 H4 #15 0.400 H5 #16 0.400 H6 #17 0.150 H7 #18 0.150 H8 #19 0.400 # fchar O1 #1 0.000 C1 #2 0.000 C2 #3 0.000 C3 #4 0.000 C4 #5 0.000 N1 #6 0.000 N2 #7 0.000 C5 #8 0.000 O2 #9 0.000 C6 #10 0.000 C7 #11 0.000 H1 #12 0.000 H2 #13 0.000 H3 #14 0.000 H4 #15 0.000 H5 #16 0.000 H6 #17 0.000 H7 #18 0.000 H8 #19 0.000 model DAFKIE RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty C1 #1 37 C2 #2 37 C3 #3 37 C4 #4 37 C5 #5 37 C6 #6 37 C7 #7 1 C8 #8 1 N1 #9 9 N2 #10 9 N3 #11 10 H2 #12 5 H3 #13 5 H5 #14 5 H6 #15 5 H71 #16 5 H72 #17 5 H73 #18 5 H81 #19 5 H82 #20 5 H83 #21 5 H31 #22 28 # symb C1 #1 CB C2 #2 CB C3 #3 CB C4 #4 CB C5 #5 CB C6 #6 CB C7 #7 CR C8 #8 CR N1 #9 N=N N2 #10 N=N N3 #11 NN=N H2 #12 HC H3 #13 HC H5 #14 HC H6 #15 HC H71 #16 HC H72 #17 HC H73 #18 HC H81 #19 HC H82 #20 HC H83 #21 HC H31 #22 HNNN # char C1 #1 0.179 C2 #2 -0.150 C3 #3 -0.150 C4 #4 -0.143 C5 #5 -0.150 C6 #6 -0.150 C7 #7 0.143 C8 #8 0.300 N1 #9 -0.179 N2 #10 -0.062 N3 #11 -0.608 H2 #12 0.150 H3 #13 0.150 H5 #14 0.150 H6 #15 0.150 H71 #16 0.000 H72 #17 0.000 H73 #18 0.000 H81 #19 0.000 H82 #20 0.000 H83 #21 0.000 H31 #22 0.370 # fchar C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 N1 #9 0.000 N2 #10 0.000 N3 #11 0.000 H2 #12 0.000 H3 #13 0.000 H5 #14 0.000 H6 #15 0.000 H71 #16 0.000 H72 #17 0.000 H73 #18 0.000 H81 #19 0.000 H82 #20 0.000 H83 #21 0.000 H31 #22 0.000 model DAFPUV RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty O1 #1 59 O2 #2 32 O3 #3 32 N1 #4 65 N2 #5 65 N3 #6 45 N4 #7 40 C1 #8 64 C2 #9 64 H1 #10 28 H2 #11 28 # symb O1 #1 OFUR O2 #2 O2N O3 #3 O2N N1 #4 N5A N2 #5 N5A N3 #6 NO2 N4 #7 NC=N C1 #8 C5B C2 #9 C5B H1 #10 HNCN H2 #11 HNCN # char O1 #1 0.242 O2 #2 -0.520 O3 #3 -0.520 N1 #4 -0.410 N2 #5 -0.410 N3 #6 0.961 N4 #7 -0.883 C1 #8 0.368 C2 #9 0.372 H1 #10 0.400 H2 #11 0.400 # fchar O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 N1 #4 0.000 N2 #5 0.000 N3 #6 0.000 N4 #7 0.000 C1 #8 0.000 C2 #9 0.000 H1 #10 0.000 H2 #11 0.000 model DAGTUA # ty S1 #1 18 S2 #2 18 O1 #3 6 O2 #4 32 O3 #5 6 O4 #6 32 O5 #7 32 O6 #8 32 N1 #9 43 N2 #10 43 C1 #11 1 C2 #12 1 C3 #13 1 C4 #14 1 H1 #15 5 H2 #16 5 H3 #17 5 H4 #18 5 H5 #19 5 H6 #20 5 H7 #21 5 H8 #22 5 H9 #23 5 H10 #24 5 H11 #25 5 H12 #26 5 # symb S1 #1 SO2N S2 #2 SO2N O1 #3 OR O2 #4 O2S O3 #5 OR O4 #6 O2S O5 #7 O2S O6 #8 O2S N1 #9 NSO2 N2 #10 NSO2 C1 #11 CR C2 #12 CR C3 #13 CR C4 #14 CR H1 #15 HC H2 #16 HC H3 #17 HC H4 #18 HC H5 #19 HC H6 #20 HC H7 #21 HC H8 #22 HC H9 #23 HC H10 #24 HC H11 #25 HC H12 #26 HC # char S1 #1 1.333 S2 #2 1.333 O1 #3 -0.197 O2 #4 -0.650 O3 #5 -0.197 O4 #6 -0.650 O5 #7 -0.650 O6 #8 -0.650 N1 #9 -0.221 N2 #10 -0.221 C1 #11 0.105 C2 #12 0.105 C3 #13 0.280 C4 #14 0.280 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 H9 #23 0.000 H10 #24 0.000 H11 #25 0.000 H12 #26 0.000 # fchar S1 #1 0.000 S2 #2 0.000 O1 #3 0.000 O2 #4 0.000 O3 #5 0.000 O4 #6 0.000 O5 #7 0.000 O6 #8 0.000 N1 #9 0.000 N2 #10 0.000 C1 #11 0.000 C2 #12 0.000 C3 #13 0.000 C4 #14 0.000 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 H9 #23 0.000 H10 #24 0.000 H11 #25 0.000 H12 #26 0.000 model DAHBAP RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 4 SUBRING 1 has 6 PI electrons # ty O1 #1 6 O2 #2 7 O3 #3 7 N1 #4 10 N2 #5 10 C6 #6 2 C5 #7 2 C4 #8 2 C3 #9 2 C2 #10 3 C7 #11 3 C8 #12 1 C9 #13 1 H3 #14 5 H4 #15 5 H5 #16 5 H1 #17 21 H81 #18 5 H82 #19 5 H83 #20 5 H91 #21 5 H92 #22 5 H93 #23 5 # symb O1 #1 -O- O2 #2 O=CN O3 #3 O=CN N1 #4 NC=O N2 #5 NC=O C6 #6 C=C C5 #7 C=C C4 #8 C=C C3 #9 C=C C2 #10 C=ON C7 #11 C=ON C8 #12 CR C9 #13 CR H3 #14 HC H4 #15 HC H5 #16 HC H1 #17 HO H81 #18 HC H82 #19 HC H83 #20 HC H91 #21 HC H92 #22 HC H93 #23 HC # char O1 #1 -0.435 O2 #2 -0.570 O3 #3 -0.570 N1 #4 -0.134 N2 #5 -0.660 C6 #6 0.123 C5 #7 -0.150 C4 #8 -0.150 C3 #9 -0.136 C2 #10 0.616 C7 #11 0.616 C8 #12 0.300 C9 #13 0.300 H3 #14 0.150 H4 #15 0.150 H5 #16 0.150 H1 #17 0.400 H81 #18 0.000 H82 #19 0.000 H83 #20 0.000 H91 #21 0.000 H92 #22 0.000 H93 #23 0.000 # fchar O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 N1 #4 0.000 N2 #5 0.000 C6 #6 0.000 C5 #7 0.000 C4 #8 0.000 C3 #9 0.000 C2 #10 0.000 C7 #11 0.000 C8 #12 0.000 C9 #13 0.000 H3 #14 0.000 H4 #15 0.000 H5 #16 0.000 H1 #17 0.000 H81 #18 0.000 H82 #19 0.000 H83 #20 0.000 H91 #21 0.000 H92 #22 0.000 H93 #23 0.000 model DAHNAB # ty SI1 #1 19 CL1 #2 12 C1 #3 1 C2 #4 1 C3 #5 1 H11 #6 5 H12 #7 5 H13 #8 5 H21 #9 5 H22 #10 5 H31 #11 5 H32 #12 5 H33 #13 5 C2A #14 1 SI1A #15 19 H21A #16 5 H22A #17 5 CL1A #18 12 C1A #19 1 C3A #20 1 H11A #21 5 H12A #22 5 H13A #23 5 H31A #24 5 H32A #25 5 H33A #26 5 # symb SI1 #1 SI CL1 #2 CL C1 #3 CR C2 #4 CR C3 #5 CR H11 #6 HC H12 #7 HC H13 #8 HC H21 #9 HC H22 #10 HC H31 #11 HC H32 #12 HC H33 #13 HC C2A #14 CR SI1A #15 SI H21A #16 HC H22A #17 HC CL1A #18 CL C1A #19 CR C3A #20 CR H11A #21 HC H12A #22 HC H13A #23 HC H31A #24 HC H32A #25 HC H33A #26 HC # char SI1 #1 0.612 CL1 #2 -0.370 C1 #3 -0.081 C2 #4 -0.081 C3 #5 -0.081 H11 #6 0.000 H12 #7 0.000 H13 #8 0.000 H21 #9 0.000 H22 #10 0.000 H31 #11 0.000 H32 #12 0.000 H33 #13 0.000 C2A #14 -0.081 SI1A #15 0.612 H21A #16 0.000 H22A #17 0.000 CL1A #18 -0.370 C1A #19 -0.081 C3A #20 -0.081 H11A #21 0.000 H12A #22 0.000 H13A #23 0.000 H31A #24 0.000 H32A #25 0.000 H33A #26 0.000 # fchar SI1 #1 0.000 CL1 #2 0.000 C1 #3 0.000 C2 #4 0.000 C3 #5 0.000 H11 #6 0.000 H12 #7 0.000 H13 #8 0.000 H21 #9 0.000 H22 #10 0.000 H31 #11 0.000 H32 #12 0.000 H33 #13 0.000 C2A #14 0.000 SI1A #15 0.000 H21A #16 0.000 H22A #17 0.000 CL1A #18 0.000 C1A #19 0.000 C3A #20 0.000 H11A #21 0.000 H12A #22 0.000 H13A #23 0.000 H31A #24 0.000 H32A #25 0.000 H33A #26 0.000 model DAJXER RING 1 HAS 4 SUBRINGS SUBRING 2 IS A 4-MEMBERED RING PI PAIR ON SP2-N 1 PI PAIR ON SP2-N 4 SUBRING 1 has 4 PI electrons PI PAIR ON SP2-N 10 SUBRING 4 has 4 PI electrons # ty N1 #1 10 C2 #2 3 O1 #3 7 N3 #4 10 C4 #5 3 O2 #6 7 C5 #7 20 C6 #8 20 C7 #9 1 N11 #10 40 C21 #11 3 N31 #12 9 C41 #13 20 C51 #14 20 C8 #15 1 C9 #16 1 C10 #17 1 H3 #18 28 H6 #19 5 H21 #20 5 H41 #21 5 H51 #22 5 H71 #23 5 H72 #24 5 H73 #25 5 H81 #26 5 H82 #27 5 H91 #28 5 H92 #29 5 H101 #30 5 H102 #31 5 # symb N1 #1 NC=O C2 #2 CONN O1 #3 O=CN N3 #4 NC=O C4 #5 C=ON O2 #6 O=CN C5 #7 CR4R C6 #8 CR4R C7 #9 CR N11 #10 NC=N C21 #11 C=N N31 #12 N=C C41 #13 CR4R C51 #14 CR4R C8 #15 CR C9 #16 CR C10 #17 CR H3 #18 HNCO H6 #19 HC H21 #20 HC H41 #21 HC H51 #22 HC H71 #23 HC H72 #24 HC H73 #25 HC H81 #26 HC H82 #27 HC H91 #28 HC H92 #29 HC H101 #30 HC H102 #31 HC # char N1 #1 -0.585 C2 #2 0.690 O1 #3 -0.570 N3 #4 -0.490 C4 #5 0.577 O2 #6 -0.570 C5 #7 0.053 C6 #8 0.225 C7 #9 0.000 N11 #10 -0.664 C21 #11 0.440 N31 #12 -0.737 C41 #13 0.287 C51 #14 0.245 C8 #15 0.300 C9 #16 0.000 C10 #17 0.369 H3 #18 0.370 H6 #19 0.000 H21 #20 0.060 H41 #21 0.000 H51 #22 0.000 H71 #23 0.000 H72 #24 0.000 H73 #25 0.000 H81 #26 0.000 H82 #27 0.000 H91 #28 0.000 H92 #29 0.000 H101 #30 0.000 H102 #31 0.000 # fchar N1 #1 0.000 C2 #2 0.000 O1 #3 0.000 N3 #4 0.000 C4 #5 0.000 O2 #6 0.000 C5 #7 0.000 C6 #8 0.000 C7 #9 0.000 N11 #10 0.000 C21 #11 0.000 N31 #12 0.000 C41 #13 0.000 C51 #14 0.000 C8 #15 0.000 C9 #16 0.000 C10 #17 0.000 H3 #18 0.000 H6 #19 0.000 H21 #20 0.000 H41 #21 0.000 H51 #22 0.000 H71 #23 0.000 H72 #24 0.000 H73 #25 0.000 H81 #26 0.000 H82 #27 0.000 H91 #28 0.000 H92 #29 0.000 H101 #30 0.000 H102 #31 0.000 model DAKBAS RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 5 SUBRING 1 has 6 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty S1 #1 72 O1 #2 7 O2 #3 32 O3 #4 32 N1 #5 40 N2 #6 42 N3 #7 45 C1 #8 2 C2 #9 2 C3 #10 2 C4 #11 1 C5 #12 2 C6 #13 4 C7 #14 1 C8 #15 37 C9 #16 37 C10 #17 37 C11 #18 37 C12 #19 37 C13 #20 37 C14 #21 3 C15 #22 1 H1 #23 28 H4 #24 5 H17 #25 5 H27 #26 5 H37 #27 5 H9 #28 5 H10 #29 5 H11 #30 5 H12 #31 5 H115 #32 5 H215 #33 5 H315 #34 5 # symb S1 #1 SM O1 #2 O=CR O2 #3 O2N O3 #4 O2N N1 #5 NC=C N2 #6 NSP N3 #7 NO2 C1 #8 C=C C2 #9 C=C C3 #10 C=C C4 #11 CR C5 #12 C=C C6 #13 CSP C7 #14 CR C8 #15 CB C9 #16 CB C10 #17 CB C11 #18 CB C12 #19 CB C13 #20 CB C14 #21 C=OR C15 #22 CR H1 #23 HNCC H4 #24 HC H17 #25 HC H27 #26 HC H37 #27 HC H9 #28 HC H10 #29 HC H11 #30 HC H12 #31 HC H115 #32 HC H215 #33 HC H315 #34 HC # char S1 #1 -0.950 O1 #2 -0.570 O2 #3 -0.520 O3 #4 -0.520 N1 #5 -0.600 N2 #6 -0.557 N3 #7 0.907 C1 #8 0.050 C2 #9 -0.038 C3 #10 -0.124 C4 #11 0.420 C5 #12 -0.073 C6 #13 0.492 C7 #14 0.138 C8 #15 -0.143 C9 #16 -0.150 C10 #17 -0.150 C11 #18 -0.150 C12 #19 -0.150 C13 #20 0.133 C14 #21 0.495 C15 #22 0.061 H1 #23 0.400 H4 #24 0.000 H17 #25 0.000 H27 #26 0.000 H37 #27 0.000 H9 #28 0.150 H10 #29 0.150 H11 #30 0.150 H12 #31 0.150 H115 #32 0.000 H215 #33 0.000 H315 #34 0.000 # fchar S1 #1 -1.000 O1 #2 0.000 O2 #3 0.000 O3 #4 0.000 N1 #5 0.000 N2 #6 0.000 N3 #7 0.000 C1 #8 0.000 C2 #9 0.000 C3 #10 0.000 C4 #11 0.000 C5 #12 0.000 C6 #13 0.000 C7 #14 0.000 C8 #15 0.000 C9 #16 0.000 C10 #17 0.000 C11 #18 0.000 C12 #19 0.000 C13 #20 0.000 C14 #21 0.000 C15 #22 0.000 H1 #23 0.000 H4 #24 0.000 H17 #25 0.000 H27 #26 0.000 H37 #27 0.000 H9 #28 0.000 H10 #29 0.000 H11 #30 0.000 H12 #31 0.000 H115 #32 0.000 H215 #33 0.000 H315 #34 0.000 model DAKCEX RING 1 HAS 3 SUBRINGS PI PAIR ON SP2-N 4 SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 4 SUBRING 2 has 4 PI electrons SUBRING 3 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 3 IS AROMATIC # ty N1 #1 66 N2 #2 66 N3 #3 65 N4 #4 39 N5 #5 9 C6 #6 3 C7 #7 37 C8 #8 37 C9 #9 63 C10 #10 37 C11 #11 37 C12 #12 37 C13 #13 37 N14 #14 9 N15 #15 53 N16 #16 47 H1 #17 5 H2 #18 5 H3 #19 5 H4 #20 5 # symb N1 #1 N5B N2 #2 N5B N3 #3 N5A N4 #4 NPYL N5 #5 N=C C6 #6 C=N C7 #7 CB C8 #8 CB C9 #9 C5A C10 #10 CB C11 #11 CB C12 #12 CB C13 #13 CB N14 #14 N=N N15 #15 =N= N16 #16 NAZT H1 #17 HC H2 #18 HC H3 #19 HC H4 #20 HC # char N1 #1 -0.338 N2 #2 0.000 N3 #3 -0.418 N4 #4 0.772 N5 #5 -0.652 C6 #6 0.575 C7 #7 0.086 C8 #8 0.053 C9 #9 0.134 C10 #10 -0.150 C11 #11 -0.150 C12 #12 -0.150 C13 #13 -0.150 N14 #14 -0.529 N15 #15 0.688 N16 #16 -0.370 H1 #17 0.150 H2 #18 0.150 H3 #19 0.150 H4 #20 0.150 # fchar N1 #1 0.000 N2 #2 0.000 N3 #3 0.000 N4 #4 0.000 N5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 C10 #10 0.000 C11 #11 0.000 C12 #12 0.000 C13 #13 0.000 N14 #14 0.000 N15 #15 0.000 N16 #16 0.000 H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000 model DAKDOI RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 19 PI PAIR ON SP2-N 18 SUBRING 1 has 4 PI electrons SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC RING 2 HAS 2 SUBRINGS SUBRING 1 has 6 PI electrons PI PAIR ON O OR S 25 SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 2 IS AROMATIC # ty C1 #1 3 C2 #2 37 C3 #3 37 C4 #4 37 C5 #5 37 C6 #6 37 C7 #7 37 C8 #8 1 C9 #9 1 C10 #10 3 C11 #11 37 C12 #12 37 C13 #13 37 C14 #14 63 C15 #15 64 C16 #16 37 CL1 #17 12 N1 #18 10 N2 #19 40 N3 #20 66 N4 #21 65 O1 #22 7 O2 #23 7 O3 #24 6 S1 #25 44 H3 #26 5 H4 #27 5 H6 #28 5 H8 #29 5 H91 #30 5 H92 #31 5 H12 #32 5 H13 #33 5 H16 #34 5 H10 #35 28 H30 #36 24 # symb C1 #1 C=ON C2 #2 CB C3 #3 CB C4 #4 CB C5 #5 CB C6 #6 CB C7 #7 CB C8 #8 CR C9 #9 CR C10 #10 COO C11 #11 CB C12 #12 CB C13 #13 CB C14 #14 C5A C15 #15 C5B C16 #16 CB CL1 #17 CL N1 #18 NC=O N2 #19 NC=C N3 #20 N5B N4 #21 N5A O1 #22 O=CN O2 #23 O=CO O3 #24 OC=O S1 #25 STHI H3 #26 HC H4 #27 HC H6 #28 HC H8 #29 HC H91 #30 HC H92 #31 HC H12 #32 HC H13 #33 HC H16 #34 HC H10 #35 HNCO H30 #36 HOCO # char C1 #1 0.544 C2 #2 0.086 C3 #3 -0.150 C4 #4 -0.150 C5 #5 0.177 C6 #6 -0.150 C7 #7 -0.143 C8 #8 0.513 C9 #9 0.061 C10 #10 0.659 C11 #11 0.100 C12 #12 -0.150 C13 #13 -0.150 C14 #14 0.040 C15 #15 0.227 C16 #16 -0.150 CL1 #17 -0.177 N1 #18 -0.410 N2 #19 -0.489 N3 #20 -0.227 N4 #21 -0.221 O1 #22 -0.570 O2 #23 -0.570 O3 #24 -0.650 S1 #25 0.181 H3 #26 0.150 H4 #27 0.150 H6 #28 0.150 H8 #29 0.000 H91 #30 0.000 H92 #31 0.000 H12 #32 0.150 H13 #33 0.150 H16 #34 0.150 H10 #35 0.370 H30 #36 0.500 # fchar C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 C10 #10 0.000 C11 #11 0.000 C12 #12 0.000 C13 #13 0.000 C14 #14 0.000 C15 #15 0.000 C16 #16 0.000 CL1 #17 0.000 N1 #18 0.000 N2 #19 0.000 N3 #20 0.000 N4 #21 0.000 O1 #22 0.000 O2 #23 0.000 O3 #24 0.000 S1 #25 0.000 H3 #26 0.000 H4 #27 0.000 H6 #28 0.000 H8 #29 0.000 H91 #30 0.000 H92 #31 0.000 H12 #32 0.000 H13 #33 0.000 H16 #34 0.000 H10 #35 0.000 H30 #36 0.000 model DANCUQ RING 1 HAS 2 SUBRINGS PI PAIR ON O OR S 2 PI PAIR ON O OR S 10 SUBRING 1 has 4 PI electrons PI PAIR ON O OR S 3 PI PAIR ON O OR S 11 SUBRING 2 has 4 PI electrons # ty SI1 #1 19 S1 #2 15 S2 #3 15 C1 #4 1 C2 #5 1 H11 #6 5 H12 #7 5 H21 #8 5 H22 #9 5 S1B #10 15 S2B #11 15 C1B #12 1 C2B #13 1 H11B #14 5 H12B #15 5 H21B #16 5 H22B #17 5 # symb SI1 #1 SI S1 #2 S S2 #3 S C1 #4 CR C2 #5 CR H11 #6 HC H12 #7 HC H21 #8 HC H22 #9 HC S1B #10 S S2B #11 S C1B #12 CR C2B #13 CR H11B #14 HC H12B #15 HC H21B #16 HC H22B #17 HC # char SI1 #1 1.320 S1 #2 -0.560 S2 #3 -0.560 C1 #4 0.230 C2 #5 0.230 H11 #6 0.000 H12 #7 0.000 H21 #8 0.000 H22 #9 0.000 S1B #10 -0.560 S2B #11 -0.560 C1B #12 0.230 C2B #13 0.230 H11B #14 0.000 H12B #15 0.000 H21B #16 0.000 H22B #17 0.000 # fchar SI1 #1 0.000 S1 #2 0.000 S2 #3 0.000 C1 #4 0.000 C2 #5 0.000 H11 #6 0.000 H12 #7 0.000 H21 #8 0.000 H22 #9 0.000 S1B #10 0.000 S2B #11 0.000 C1B #12 0.000 C2B #13 0.000 H11B #14 0.000 H12B #15 0.000 H21B #16 0.000 H22B #17 0.000 model DAPSUO03 RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty S1 #1 18 O1 #2 32 O2 #3 32 N1 #4 40 N2 #5 40 C1 #6 37 C2 #7 37 C3 #8 37 C4 #9 37 C5 #10 37 C6 #11 37 C7 #12 37 C8 #13 37 C9 #14 37 C10 #15 37 C11 #16 37 C12 #17 37 H1 #18 5 H2 #19 5 H3 #20 5 H4 #21 5 H5 #22 5 H6 #23 5 H7 #24 5 H8 #25 5 H9 #26 28 H10 #27 28 H11 #28 28 H12 #29 28 # symb S1 #1 SO2 O1 #2 O2S O2 #3 O2S N1 #4 NC=C N2 #5 NC=C C1 #6 CB C2 #7 CB C3 #8 CB C4 #9 CB C5 #10 CB C6 #11 CB C7 #12 CB C8 #13 CB C9 #14 CB C10 #15 CB C11 #16 CB C12 #17 CB H1 #18 HC H2 #19 HC H3 #20 HC H4 #21 HC H5 #22 HC H6 #23 HC H7 #24 HC H8 #25 HC H9 #26 HNCC H10 #27 HNCC H11 #28 HNCC H12 #29 HNCC # char S1 #1 1.318 O1 #2 -0.650 O2 #3 -0.650 N1 #4 -0.900 N2 #5 -0.900 C1 #6 -0.009 C2 #7 -0.150 C3 #8 -0.150 C4 #9 0.100 C5 #10 -0.150 C6 #11 -0.150 C7 #12 -0.009 C8 #13 -0.150 C9 #14 -0.150 C10 #15 0.100 C11 #16 -0.150 C12 #17 -0.150 H1 #18 0.150 H2 #19 0.150 H3 #20 0.150 H4 #21 0.150 H5 #22 0.150 H6 #23 0.150 H7 #24 0.150 H8 #25 0.150 H9 #26 0.400 H10 #27 0.400 H11 #28 0.400 H12 #29 0.400 # fchar S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 N1 #4 0.000 N2 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000 C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 C7 #12 0.000 C8 #13 0.000 C9 #14 0.000 C10 #15 0.000 C11 #16 0.000 C12 #17 0.000 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000 H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000 H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 H11 #28 0.000 H12 #29 0.000 model DARDEF RING 1 HAS 2 SUBRINGS PI PAIR ON O OR S 2 PI PAIR ON SP2-N 4 SUBRING 1 has 4 PI electrons PI PAIR ON SP2-N 4 PI PAIR ON O OR S 6 SUBRING 2 has 4 PI electrons RING 2 HAS 1 SUBRINGS PI PAIR ON SP2-N 13 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty C1 #1 1 S2 #2 15 C3 #3 3 N4 #4 40 C5 #5 1 S6 #6 15 C7 #7 1 C8 #8 1 N9 #9 9 C10 #10 1 C11 #11 64 C12 #12 63 N13 #13 39 C14 #14 63 N15 #15 66 C16 #16 1 H11 #17 5 H12 #18 5 H5 #19 5 H71 #20 5 H72 #21 5 H8 #22 5 H101 #23 5 H102 #24 5 H103 #25 5 H13 #26 23 H14 #27 5 H161 #28 5 H162 #29 5 H163 #30 5 # symb C1 #1 CR S2 #2 S C3 #3 C=N N4 #4 NC=N C5 #5 CR S6 #6 S C7 #7 CR C8 #8 CR N9 #9 N=C C10 #10 CR C11 #11 C5B C12 #12 C5A N13 #13 NPYL C14 #14 C5A N15 #15 N5B C16 #16 CR H11 #17 HC H12 #18 HC H5 #19 HC H71 #20 HC H72 #21 HC H8 #22 HC H101 #23 HC H102 #24 HC H103 #25 HC H13 #26 HPYL H14 #27 HC H161 #28 HC H162 #29 HC H163 #30 HC # char C1 #1 0.230 S2 #2 -0.371 C3 #3 0.641 N4 #4 -0.788 C5 #5 0.780 S6 #6 -0.460 C7 #7 0.230 C8 #8 0.369 N9 #9 -0.696 C10 #10 0.246 C11 #11 0.046 C12 #12 -0.332 N13 #13 0.033 C14 #14 0.037 N15 #15 -0.565 C16 #16 0.180 H11 #17 0.000 H12 #18 0.000 H5 #19 0.000 H71 #20 0.000 H72 #21 0.000 H8 #22 0.000 H101 #23 0.000 H102 #24 0.000 H103 #25 0.000 H13 #26 0.270 H14 #27 0.150 H161 #28 0.000 H162 #29 0.000 H163 #30 0.000 # fchar C1 #1 0.000 S2 #2 0.000 C3 #3 0.000 N4 #4 0.000 C5 #5 0.000 S6 #6 0.000 C7 #7 0.000 C8 #8 0.000 N9 #9 0.000 C10 #10 0.000 C11 #11 0.000 C12 #12 0.000 N13 #13 0.000 C14 #14 0.000 N15 #15 0.000 C16 #16 0.000 H11 #17 0.000 H12 #18 0.000 H5 #19 0.000 H71 #20 0.000 H72 #21 0.000 H8 #22 0.000 H101 #23 0.000 H102 #24 0.000 H103 #25 0.000 H13 #26 0.000 H14 #27 0.000 H161 #28 0.000 H162 #29 0.000 H163 #30 0.000 model DARPOB10 # ty P1 #1 75 SI1 #2 19 N1 #3 40 N2 #4 40 C1 #5 1 C2 #6 1 C3 #7 1 C4 #8 3 C5 #9 1 C6 #10 1 C7 #11 1 C8 #12 1 C9 #13 1 C10 #14 1 H11 #15 5 H12 #16 5 H13 #17 5 H21 #18 5 H22 #19 5 H23 #20 5 H31 #21 5 H32 #22 5 H33 #23 5 H51 #24 5 H52 #25 5 H53 #26 5 H61 #27 5 H63 #28 5 H71 #29 5 H72 #30 5 H81 #31 5 H82 #32 5 H83 #33 5 H91 #34 5 H92 #35 5 H101 #36 5 H102 #37 5 H103 #38 5 H1 #39 5 # symb P1 #1 -P=C SI1 #2 SI N1 #3 NC=P N2 #4 NC=P C1 #5 CR C2 #6 CR C3 #7 CR C4 #8 C=P C5 #9 CR C6 #10 CR C7 #11 CR C8 #12 CR C9 #13 CR C10 #14 CR H11 #15 HC H12 #16 HC H13 #17 HC H21 #18 HC H22 #19 HC H23 #20 HC H31 #21 HC H32 #22 HC H33 #23 HC H51 #24 HC H52 #25 HC H53 #26 HC H61 #27 HC H63 #28 HC H71 #29 HC H72 #30 HC H81 #31 HC H82 #32 HC H83 #33 HC H91 #34 HC H92 #35 HC H101 #36 HC H102 #37 HC H103 #38 HC H1 #39 HC # char P1 #1 -0.596 SI1 #2 0.591 N1 #3 -0.788 N2 #4 -0.788 C1 #5 -0.081 C2 #6 -0.081 C3 #7 -0.081 C4 #8 0.347 C5 #9 0.369 C6 #10 0.369 C7 #11 0.369 C8 #12 0.000 C9 #13 0.369 C10 #14 0.000 H11 #15 0.000 H12 #16 0.000 H13 #17 0.000 H21 #18 0.000 H22 #19 0.000 H23 #20 0.000 H31 #21 0.000 H32 #22 0.000 H33 #23 0.000 H51 #24 0.000 H52 #25 0.000 H53 #26 0.000 H61 #27 0.000 H63 #28 0.000 H71 #29 0.000 H72 #30 0.000 H81 #31 0.000 H82 #32 0.000 H83 #33 0.000 H91 #34 0.000 H92 #35 0.000 H101 #36 0.000 H102 #37 0.000 H103 #38 0.000 H1 #39 0.000 # fchar P1 #1 0.000 SI1 #2 0.000 N1 #3 0.000 N2 #4 0.000 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000 C9 #13 0.000 C10 #14 0.000 H11 #15 0.000 H12 #16 0.000 H13 #17 0.000 H21 #18 0.000 H22 #19 0.000 H23 #20 0.000 H31 #21 0.000 H32 #22 0.000 H33 #23 0.000 H51 #24 0.000 H52 #25 0.000 H53 #26 0.000 H61 #27 0.000 H63 #28 0.000 H71 #29 0.000 H72 #30 0.000 H81 #31 0.000 H82 #32 0.000 H83 #33 0.000 H91 #34 0.000 H92 #35 0.000 H101 #36 0.000 H102 #37 0.000 H103 #38 0.000 H1 #39 0.000 model DARXID RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 2 PI PAIR ON SP2-N 3 SUBRING 1 has 6 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty S1 #1 16 N1 #2 10 N2 #3 40 C1 #4 3 C2 #5 2 C3 #6 2 C4 #7 1 C5 #8 1 C11 #9 37 C21 #10 37 C31 #11 37 C41 #12 37 C51 #13 37 C61 #14 37 H2 #15 5 H14 #16 5 H24 #17 5 H34 #18 5 H15 #19 5 H25 #20 5 H35 #21 5 H21 #22 5 H31 #23 5 H41 #24 5 H51 #25 5 H61 #26 5 # symb S1 #1 S=C N1 #2 NC=S N2 #3 NC=C C1 #4 C=SN C2 #5 C=C C3 #6 C=C C4 #7 CR C5 #8 CR C11 #9 CB C21 #10 CB C31 #11 CB C41 #12 CB C51 #13 CB C61 #14 CB H2 #15 HC H14 #16 HC H24 #17 HC H34 #18 HC H15 #19 HC H25 #20 HC H35 #21 HC H21 #22 HC H31 #23 HC H41 #24 HC H51 #25 HC H61 #26 HC # char S1 #1 -0.380 N1 #2 -0.157 N2 #3 -0.489 C1 #4 0.426 C2 #5 -0.136 C3 #6 -0.038 C4 #7 0.138 C5 #8 0.369 C11 #9 0.117 C21 #10 -0.150 C31 #11 -0.150 C41 #12 -0.150 C51 #13 -0.150 C61 #14 -0.150 H2 #15 0.150 H14 #16 0.000 H24 #17 0.000 H34 #18 0.000 H15 #19 0.000 H25 #20 0.000 H35 #21 0.000 H21 #22 0.150 H31 #23 0.150 H41 #24 0.150 H51 #25 0.150 H61 #26 0.150 # fchar S1 #1 0.000 N1 #2 0.000 N2 #3 0.000 C1 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C11 #9 0.000 C21 #10 0.000 C31 #11 0.000 C41 #12 0.000 C51 #13 0.000 C61 #14 0.000 H2 #15 0.000 H14 #16 0.000 H24 #17 0.000 H34 #18 0.000 H15 #19 0.000 H25 #20 0.000 H35 #21 0.000 H21 #22 0.000 H31 #23 0.000 H41 #24 0.000 H51 #25 0.000 H61 #26 0.000 model DARZEB RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 3 SUBRING 1 has 4 PI electrons SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC # ty N1 #1 9 N2 #2 9 N3 #3 10 C4 #4 1 C41 #5 37 C5 #6 37 C6 #7 37 C7 #8 37 C8 #9 37 C81 #10 37 C31 #11 1 C32 #12 1 O4 #13 6 H31 #14 5 H32 #15 5 H33 #16 5 H34 #17 5 H35 #18 5 H41 #19 5 H42 #20 21 H5 #21 5 H6 #22 5 H7 #23 5 H8 #24 5 # symb N1 #1 N=N N2 #2 N=N N3 #3 NN=N C4 #4 CR C41 #5 CB C5 #6 CB C6 #7 CB C7 #8 CB C8 #9 CB C81 #10 CB C31 #11 CR C32 #12 CR O4 #13 OR H31 #14 HC H32 #15 HC H33 #16 HC H34 #17 HC H35 #18 HC H41 #19 HC H42 #20 HOR H5 #21 HC H6 #22 HC H7 #23 HC H8 #24 HC # char N1 #1 -0.179 N2 #2 -0.062 N3 #3 -0.538 C4 #4 0.724 C41 #5 -0.143 C5 #6 -0.150 C6 #7 -0.150 C7 #8 -0.150 C8 #9 -0.150 C81 #10 0.179 C31 #11 0.300 C32 #12 0.000 O4 #13 -0.680 H31 #14 0.000 H32 #15 0.000 H33 #16 0.000 H34 #17 0.000 H35 #18 0.000 H41 #19 0.000 H42 #20 0.400 H5 #21 0.150 H6 #22 0.150 H7 #23 0.150 H8 #24 0.150 # fchar N1 #1 0.000 N2 #2 0.000 N3 #3 0.000 C4 #4 0.000 C41 #5 0.000 C5 #6 0.000 C6 #7 0.000 C7 #8 0.000 C8 #9 0.000 C81 #10 0.000 C31 #11 0.000 C32 #12 0.000 O4 #13 0.000 H31 #14 0.000 H32 #15 0.000 H33 #16 0.000 H34 #17 0.000 H35 #18 0.000 H41 #19 0.000 H42 #20 0.000 H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 model DAVWEC RING 1 HAS 1 SUBRINGS SUBRING 1 has 2 PI electrons # ty BR1 #1 13 BR2 #2 13 C1 #3 3 C2 #4 1 C3 #5 2 C4 #6 2 C5 #7 1 C6 #8 1 C7 #9 1 C8 #10 1 C9 #11 1 N1 #12 45 N2 #13 45 N3 #14 45 O1 #15 7 O2 #16 32 O3 #17 32 O4 #18 32 O5 #19 32 O6 #20 32 O7 #21 32 H1 #22 5 H2 #23 5 H3 #24 5 H4 #25 5 H5 #26 5 H6 #27 5 H7 #28 5 H8 #29 5 H9 #30 5 # symb BR1 #1 BR BR2 #2 BR C1 #3 C=OR C2 #4 CR C3 #5 C=C C4 #6 C=C C5 #7 CR C6 #8 CR C7 #9 CR C8 #10 CR C9 #11 CR N1 #12 NO2 N2 #13 NO2 N3 #14 NO2 O1 #15 O=CR O2 #16 O2N O3 #17 O2N O4 #18 O2N O5 #19 O2N O6 #20 O2N O7 #21 O2N H1 #22 HC H2 #23 HC H3 #24 HC H4 #25 HC H5 #26 HC H6 #27 HC H7 #28 HC H8 #29 HC H9 #30 HC # char BR1 #1 -0.110 BR2 #2 -0.110 C1 #3 0.448 C2 #4 0.439 C3 #5 -0.028 C4 #6 -0.028 C5 #7 0.378 C6 #8 0.301 C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 N1 #12 0.800 N2 #13 0.800 N3 #14 0.800 O1 #15 -0.570 O2 #16 -0.520 O3 #17 -0.520 O4 #18 -0.520 O5 #19 -0.520 O6 #20 -0.520 O7 #21 -0.520 H1 #22 0.000 H2 #23 0.000 H3 #24 0.000 H4 #25 0.000 H5 #26 0.000 H6 #27 0.000 H7 #28 0.000 H8 #29 0.000 H9 #30 0.000 # fchar BR1 #1 0.000 BR2 #2 0.000 C1 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000 C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 N1 #12 0.000 N2 #13 0.000 N3 #14 0.000 O1 #15 0.000 O2 #16 0.000 O3 #17 0.000 O4 #18 0.000 O5 #19 0.000 O6 #20 0.000 O7 #21 0.000 H1 #22 0.000 H2 #23 0.000 H3 #24 0.000 H4 #25 0.000 H5 #26 0.000 H6 #27 0.000 H7 #28 0.000 H8 #29 0.000 H9 #30 0.000 model DAVXED RING 1 HAS 1 SUBRINGS SUBRING 1 has 2 PI electrons # ty C1 #1 3 C2 #2 1 C3 #3 2 C4 #4 2 C5 #5 1 C6 #6 1 C7 #7 1 C8 #8 1 C9 #9 1 C10 #10 1 N1 #11 45 N2 #12 45 N3 #13 45 N4 #14 45 O1 #15 7 O2 #16 32 O3 #17 32 O4 #18 32 O5 #19 32 O6 #20 32 O7 #21 32 O8 #22 32 O9 #23 32 H1 #24 5 H2 #25 5 H3 #26 5 H4 #27 5 H5 #28 5 H6 #29 5 H7 #30 5 H8 #31 5 H9 #32 5 H10 #33 5 H11 #34 5 H12 #35 5 # symb C1 #1 C=OR C2 #2 CR C3 #3 C=C C4 #4 C=C C5 #5 CR C6 #6 CR C7 #7 CR C8 #8 CR C9 #9 CR C10 #10 CR N1 #11 NO2 N2 #12 NO2 N3 #13 NO2 N4 #14 NO2 O1 #15 O=CR O2 #16 O2N O3 #17 O2N O4 #18 O2N O5 #19 O2N O6 #20 O2N O7 #21 O2N O8 #22 O2N O9 #23 O2N H1 #24 HC H2 #25 HC H3 #26 HC H4 #27 HC H5 #28 HC H6 #29 HC H7 #30 HC H8 #31 HC H9 #32 HC H10 #33 HC H11 #34 HC H12 #35 HC # char C1 #1 0.448 C2 #2 0.439 C3 #3 -0.276 C4 #4 0.066 C5 #5 0.378 C6 #6 0.301 C7 #7 0.000 C8 #8 0.138 C9 #9 0.000 C10 #10 0.000 N1 #11 0.800 N2 #12 0.836 N3 #13 0.800 N4 #14 0.800 O1 #15 -0.570 O2 #16 -0.520 O3 #17 -0.520 O4 #18 -0.520 O5 #19 -0.520 O6 #20 -0.520 O7 #21 -0.520 O8 #22 -0.520 O9 #23 -0.520 H1 #24 0.000 H2 #25 0.000 H3 #26 0.000 H4 #27 0.000 H5 #28 0.000 H6 #29 0.000 H7 #30 0.000 H8 #31 0.000 H9 #32 0.000 H10 #33 0.000 H11 #34 0.000 H12 #35 0.000 # fchar C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 C10 #10 0.000 N1 #11 0.000 N2 #12 0.000 N3 #13 0.000 N4 #14 0.000 O1 #15 0.000 O2 #16 0.000 O3 #17 0.000 O4 #18 0.000 O5 #19 0.000 O6 #20 0.000 O7 #21 0.000 O8 #22 0.000 O9 #23 0.000 H1 #24 0.000 H2 #25 0.000 H3 #26 0.000 H4 #27 0.000 H5 #28 0.000 H6 #29 0.000 H7 #30 0.000 H8 #31 0.000 H9 #32 0.000 H10 #33 0.000 H11 #34 0.000 H12 #35 0.000 model DAWXII RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 4-MEMBERED RING # ty C1 #1 30 C2 #2 30 C3 #3 20 C4 #4 20 N5 #5 40 C6 #6 1 N7 #7 67 N8 #8 9 C9 #9 1 O10 #10 32 F11 #11 11 F12 #12 11 F13 #13 11 F14 #14 11 H5 #15 28 H61 #16 5 H62 #17 5 H63 #18 5 H91 #19 5 H92 #20 5 H93 #21 5 # symb C1 #1 CE4R C2 #2 CE4R C3 #3 CR4R C4 #4 CR4R N5 #5 NC=C C6 #6 CR N7 #7 N2OX N8 #8 N=N C9 #9 CR O10 #10 OXN F11 #11 F F12 #12 F F13 #13 F F14 #14 F H5 #15 HNCC H61 #16 HC H62 #17 HC H63 #18 HC H91 #19 HC H92 #20 HC H93 #21 HC # char C1 #1 -0.040 C2 #2 -0.205 C3 #3 0.734 C4 #4 0.734 N5 #5 -0.867 C6 #6 0.369 N7 #7 0.907 N8 #8 -0.453 C9 #9 0.246 O10 #10 -0.633 F11 #11 -0.298 F12 #12 -0.298 F13 #13 -0.298 F14 #14 -0.298 H5 #15 0.400 H61 #16 0.000 H62 #17 0.000 H63 #18 0.000 H91 #19 0.000 H92 #20 0.000 H93 #21 0.000 # fchar C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 N5 #5 0.000 C6 #6 0.000 N7 #7 0.000 N8 #8 0.000 C9 #9 0.000 O10 #10 0.000 F11 #11 0.000 F12 #12 0.000 F13 #13 0.000 F14 #14 0.000 H5 #15 0.000 H61 #16 0.000 H62 #17 0.000 H63 #18 0.000 H91 #19 0.000 H92 #20 0.000 H93 #21 0.000 model DAWYUV RING 1 HAS 2 SUBRINGS PI PAIR ON O OR S 2 SUBRING 1 has 6 PI electrons SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC # ty CL1 #1 12 O1 #2 6 C2 #3 3 C3 #4 2 C4 #5 2 C5 #6 37 C6 #7 37 C7 #8 37 C8 #9 37 C9 #10 37 C10 #11 37 O11 #12 7 H3 #13 5 H5 #14 5 H6 #15 5 H7 #16 5 H8 #17 5 # symb CL1 #1 CL O1 #2 OC=O C2 #3 COO C3 #4 C=C C4 #5 C=C C5 #6 CB C6 #7 CB C7 #8 CB C8 #9 CB C9 #10 CB C10 #11 CB O11 #12 O=CO H3 #13 HC H5 #14 HC H6 #15 HC H7 #16 HC H8 #17 HC # char CL1 #1 -0.140 O1 #2 -0.232 C2 #3 0.706 C3 #4 -0.136 C4 #5 0.112 C5 #6 -0.150 C6 #7 -0.150 C7 #8 -0.150 C8 #9 -0.150 C9 #10 0.083 C10 #11 0.028 O11 #12 -0.570 H3 #13 0.150 H5 #14 0.150 H6 #15 0.150 H7 #16 0.150 H8 #17 0.150 # fchar CL1 #1 0.000 O1 #2 0.000 C2 #3 0.000 C3 #4 0.000 C4 #5 0.000 C5 #6 0.000 C6 #7 0.000 C7 #8 0.000 C8 #9 0.000 C9 #10 0.000 C10 #11 0.000 O11 #12 0.000 H3 #13 0.000 H5 #14 0.000 H6 #15 0.000 H7 #16 0.000 H8 #17 0.000 model DAYWEF RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 10 PI PAIR ON O OR S 11 SUBRING 1 has 4 PI electrons RING 2 HAS 1 SUBRINGS PI PAIR ON O OR S 4 PI PAIR ON O OR S 5 SUBRING 1 has 4 PI electrons # ty P1 #1 25 P2 #2 25 O2 #3 6 O11 #4 6 O13 #5 6 O14 #6 32 C14 #7 1 C15 #8 1 C16 #9 1 O21 #10 6 O23 #11 6 O24 #12 32 C24 #13 1 C25 #14 1 C26 #15 1 H141 #16 5 H142 #17 5 H151 #18 5 H152 #19 5 H161 #20 5 H162 #21 5 H241 #22 5 H242 #23 5 H251 #24 5 H252 #25 5 H261 #26 5 H262 #27 5 # symb P1 #1 PO4 P2 #2 PO4 O2 #3 OPO3 O11 #4 OPO3 O13 #5 OPO3 O14 #6 OP C14 #7 CR C15 #8 CR C16 #9 CR O21 #10 OPO3 O23 #11 OPO3 O24 #12 OP C24 #13 CR C25 #14 CR C26 #15 CR H141 #16 HC H142 #17 HC H151 #18 HC H152 #19 HC H161 #20 HC H162 #21 HC H241 #22 HC H242 #23 HC H251 #24 HC H252 #25 HC H261 #26 HC H262 #27 HC # char P1 #1 1.514 P2 #2 1.514 O2 #3 -0.542 O11 #4 -0.551 O13 #5 -0.551 O14 #6 -0.700 C14 #7 0.280 C15 #8 0.000 C16 #9 0.280 O21 #10 -0.551 O23 #11 -0.551 O24 #12 -0.700 C24 #13 0.280 C25 #14 0.000 C26 #15 0.280 H141 #16 0.000 H142 #17 0.000 H151 #18 0.000 H152 #19 0.000 H161 #20 0.000 H162 #21 0.000 H241 #22 0.000 H242 #23 0.000 H251 #24 0.000 H252 #25 0.000 H261 #26 0.000 H262 #27 0.000 # fchar P1 #1 0.000 P2 #2 0.000 O2 #3 0.000 O11 #4 0.000 O13 #5 0.000 O14 #6 0.000 C14 #7 0.000 C15 #8 0.000 C16 #9 0.000 O21 #10 0.000 O23 #11 0.000 O24 #12 0.000 C24 #13 0.000 C25 #14 0.000 C26 #15 0.000 H141 #16 0.000 H142 #17 0.000 H151 #18 0.000 H152 #19 0.000 H161 #20 0.000 H162 #21 0.000 H241 #22 0.000 H242 #23 0.000 H251 #24 0.000 H252 #25 0.000 H261 #26 0.000 H262 #27 0.000 model DAZVEF RING 1 HAS 4 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING SUBRING 2 IS A 3-MEMBERED RING SUBRING 4 IS A 3-MEMBERED RING SUBRING 3 has 0 PI electrons # ty C1 #1 3 O1 #2 7 C2 #3 22 C3 #4 22 C4 #5 22 C5 #6 3 O2 #7 7 C6 #8 22 C7 #9 22 C8 #10 22 C9 #11 3 O3 #12 7 C10 #13 22 C11 #14 22 C12 #15 22 H1 #16 5 H2 #17 5 H3 #18 5 H4 #19 5 H5 #20 5 H6 #21 5 H7 #22 5 H8 #23 5 H9 #24 5 H10 #25 5 H11 #26 5 H12 #27 5 # symb C1 #1 C=OR O1 #2 O=CR C2 #3 CR3R C3 #4 CR3R C4 #5 CR3R C5 #6 C=OR O2 #7 O=CR C6 #8 CR3R C7 #9 CR3R C8 #10 CR3R C9 #11 C=OR O3 #12 O=CR C10 #13 CR3R C11 #14 CR3R C12 #15 CR3R H1 #16 HC H2 #17 HC H3 #18 HC H4 #19 HC H5 #20 HC H6 #21 HC H7 #22 HC H8 #23 HC H9 #24 HC H10 #25 HC H11 #26 HC H12 #27 HC # char C1 #1 0.570 O1 #2 -0.570 C2 #3 0.000 C3 #4 -0.200 C4 #5 -0.200 C5 #6 0.570 O2 #7 -0.570 C6 #8 0.000 C7 #9 -0.200 C8 #10 -0.200 C9 #11 0.570 O3 #12 -0.570 C10 #13 0.000 C11 #14 -0.200 C12 #15 -0.200 H1 #16 0.100 H2 #17 0.100 H3 #18 0.100 H4 #19 0.100 H5 #20 0.100 H6 #21 0.100 H7 #22 0.100 H8 #23 0.100 H9 #24 0.100 H10 #25 0.100 H11 #26 0.100 H12 #27 0.100 # fchar C1 #1 0.000 O1 #2 0.000 C2 #3 0.000 C3 #4 0.000 C4 #5 0.000 C5 #6 0.000 O2 #7 0.000 C6 #8 0.000 C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 O3 #12 0.000 C10 #13 0.000 C11 #14 0.000 C12 #15 0.000 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000 H10 #25 0.000 H11 #26 0.000 H12 #27 0.000 model DEBMOM01 # ty O1 #1 7 O2 #2 6 O3 #3 32 O4 #4 32 C1 #5 3 C2 #6 2 C3 #7 2 C4 #8 41 H1 #9 24 H2 #10 5 H3 #11 5 # symb O1 #1 O=CO O2 #2 OC=O O3 #3 O2CM O4 #4 O2CM C1 #5 COO C2 #6 C=C C3 #7 C=C C4 #8 CO2M H1 #9 HOCO H2 #10 HC H3 #11 HC # char O1 #1 -0.570 O2 #2 -0.650 O3 #3 -0.900 O4 #4 -0.900 C1 #5 0.706 C2 #6 -0.136 C3 #7 -0.400 C4 #8 1.050 H1 #9 0.500 H2 #10 0.150 H3 #11 0.150 # fchar O1 #1 0.000 O2 #2 0.000 O3 #3 -0.500 O4 #4 -0.500 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 H1 #9 0.000 H2 #10 0.000 H3 #11 0.000 model DECJAW RING 1 HAS 2 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 6 PI electrons SUBRING 2 has 2 PI electrons SUBRING 1 IS AROMATIC # ty O1 #1 59 N2 #2 65 C3 #3 64 C31 #4 64 C4 #5 1 C5 #6 1 N6 #7 34 C7 #8 1 C71 #9 63 C8 #10 41 O81 #11 32 O82 #12 32 O3 #13 6 H41 #14 5 H45 #15 5 H51 #16 5 H55 #17 5 H61 #18 36 H65 #19 36 H71 #20 5 H3 #21 29 # symb O1 #1 OFUR N2 #2 N5A C3 #3 C5B C31 #4 C5B C4 #5 CR C5 #6 CR N6 #7 NR+ C7 #8 CR C71 #9 C5A C8 #10 CO2M O81 #11 O2CM O82 #12 O2CM O3 #13 OC=N H41 #14 HC H45 #15 HC H51 #16 HC H55 #17 HC H61 #18 HNR+ H65 #19 HNR+ H71 #20 HC H3 #21 HOCN # char O1 #1 -0.019 N2 #2 -0.410 C3 #3 0.351 C31 #4 -0.181 C4 #5 0.181 C5 #6 0.503 N6 #7 -0.906 C7 #8 0.577 C71 #9 -0.040 C8 #10 0.906 O81 #11 -0.900 O82 #12 -0.900 O3 #13 -0.512 H41 #14 0.000 H45 #15 0.000 H51 #16 0.000 H55 #17 0.000 H61 #18 0.450 H65 #19 0.450 H71 #20 0.000 H3 #21 0.450 # fchar O1 #1 0.000 N2 #2 0.000 C3 #3 0.000 C31 #4 0.000 C4 #5 0.000 C5 #6 0.000 N6 #7 1.000 C7 #8 0.000 C71 #9 0.000 C8 #10 0.000 O81 #11 -0.500 O82 #12 -0.500 O3 #13 0.000 H41 #14 0.000 H45 #15 0.000 H51 #16 0.000 H55 #17 0.000 H61 #18 0.000 H65 #19 0.000 H71 #20 0.000 H3 #21 0.000 model DECKUR RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 1 PI PAIR ON SP2-N 5 SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 5 SUBRING 2 has 2 PI electrons # ty N1 #1 40 C2 #2 2 C3 #3 2 C4 #4 3 N5 #5 10 C6 #6 1 C7 #7 1 C8 #8 1 C9 #9 1 C9_ #10 1 C11 #11 3 O12 #12 7 N13 #13 10 O17 #14 7 C18 #15 1 H2 #16 5 H61 #17 5 H62 #18 5 H71 #19 5 H72 #20 5 H81 #21 5 H82 #22 5 H91 #23 5 H92 #24 5 H92_ #25 5 H131 #26 28 H132 #27 28 H181 #28 5 H182 #29 5 H183 #30 5 # symb N1 #1 NC=C C2 #2 C=C C3 #3 C=C C4 #4 C=ON N5 #5 NC=O C6 #6 CR C7 #7 CR C8 #8 CR C9 #9 CR C9_ #10 CR C11 #11 C=ON O12 #12 O=CN N13 #13 NC=O O17 #14 O=CN C18 #15 CR H2 #16 HC H61 #17 HC H62 #18 HC H71 #19 HC H72 #20 HC H81 #21 HC H82 #22 HC H91 #23 HC H92 #24 HC H92_ #25 HC H131 #26 HNCO H132 #27 HNCO H181 #28 HC H182 #29 HC H183 #30 HC # char N1 #1 -0.838 C2 #2 -0.050 C3 #3 0.029 C4 #4 0.616 N5 #5 -0.660 C6 #6 0.300 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 C9_ #10 0.669 C11 #11 0.616 O12 #12 -0.570 N13 #13 -0.800 O17 #14 -0.570 C18 #15 0.369 H2 #16 0.150 H61 #17 0.000 H62 #18 0.000 H71 #19 0.000 H72 #20 0.000 H81 #21 0.000 H82 #22 0.000 H91 #23 0.000 H92 #24 0.000 H92_ #25 0.000 H131 #26 0.370 H132 #27 0.370 H181 #28 0.000 H182 #29 0.000 H183 #30 0.000 # fchar N1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 N5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 C9_ #10 0.000 C11 #11 0.000 O12 #12 0.000 N13 #13 0.000 O17 #14 0.000 C18 #15 0.000 H2 #16 0.000 H61 #17 0.000 H62 #18 0.000 H71 #19 0.000 H72 #20 0.000 H81 #21 0.000 H82 #22 0.000 H91 #23 0.000 H92 #24 0.000 H92_ #25 0.000 H131 #26 0.000 H132 #27 0.000 H181 #28 0.000 H182 #29 0.000 H183 #30 0.000 model DECRIM RING 1 HAS 2 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 4 PI electrons SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC EXOCYCLIC MULT BOND 10 9 EXOCYCLIC MULT BOND 5 6 SUBRING 1 ALSO RECOGNIZED AS AROMATIC # ty O1 #1 59 N1 #2 81 N3 #3 55 C1 #4 80 C2 #5 63 C3 #6 37 C4 #7 37 C5 #8 37 C6 #9 37 C7 #10 64 C8 #11 1 C10 #12 1 C11 #13 1 H3 #14 5 H4 #15 5 H5 #16 5 H101 #17 5 H102 #18 5 H112 #19 5 H1 #20 5 H2 #21 5 H6 #22 5 H7 #23 5 H8 #24 5 H9 #25 5 H10 #26 5 # symb O1 #1 OFUR N1 #2 NIM+ N3 #3 NCN+ C1 #4 CIM+ C2 #5 C5A C3 #6 CB C4 #7 CB C5 #8 CB C6 #9 CB C7 #10 C5B C8 #11 CR C10 #12 CR C11 #13 CR H3 #14 HC H4 #15 HC H5 #16 HC H101 #17 HC H102 #18 HC H112 #19 HC H1 #20 HC H2 #21 HC H6 #22 HC H7 #23 HC H8 #24 HC H9 #25 HC H10 #26 HC # char O1 #1 -0.333 N1 #2 -0.747 N3 #3 -0.811 C1 #4 0.925 C2 #5 0.140 C3 #6 -0.150 C4 #7 -0.150 C5 #8 -0.150 C6 #9 -0.150 C7 #10 0.333 C8 #11 0.514 C10 #12 0.489 C11 #13 0.489 H3 #14 0.150 H4 #15 0.150 H5 #16 0.150 H101 #17 0.000 H102 #18 0.000 H112 #19 0.000 H1 #20 0.150 H2 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 H10 #26 0.000 # fchar O1 #1 0.000 N1 #2 0.500 N3 #3 0.500 C1 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 C10 #12 0.000 C11 #13 0.000 H3 #14 0.000 H4 #15 0.000 H5 #16 0.000 H101 #17 0.000 H102 #18 0.000 H112 #19 0.000 H1 #20 0.000 H2 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 H10 #26 0.000 model DEDCIY RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 5 SUBRING 1 has 2 PI electrons SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC EXOCYCLIC MULT BOND 9 8 EXOCYCLIC MULT BOND 10 11 # ty CL1 #1 12 CL2 #2 12 CL3 #3 12 O1 #4 7 N1 #5 10 C1 #6 37 C2 #7 37 C3 #8 37 C4 #9 37 C5 #10 37 C6 #11 37 C7 #12 3 C8 #13 1 C9 #14 1 H2 #15 5 H6 #16 5 H1 #17 28 H91 #18 5 H92 #19 5 H93 #20 5 # symb CL1 #1 CL CL2 #2 CL CL3 #3 CL O1 #4 O=CN N1 #5 NC=O C1 #6 CB C2 #7 CB C3 #8 CB C4 #9 CB C5 #10 CB C6 #11 CB C7 #12 C=ON C8 #13 CR C9 #14 CR H2 #15 HC H6 #16 HC H1 #17 HNCO H91 #18 HC H92 #19 HC H93 #20 HC # char CL1 #1 -0.177 CL2 #2 -0.177 CL3 #3 -0.290 O1 #4 -0.570 N1 #5 -0.547 C1 #6 0.177 C2 #7 -0.150 C3 #8 0.177 C4 #9 0.117 C5 #10 -0.143 C6 #11 -0.150 C7 #12 0.569 C8 #13 0.494 C9 #14 0.000 H2 #15 0.150 H6 #16 0.150 H1 #17 0.370 H91 #18 0.000 H92 #19 0.000 H93 #20 0.000 # fchar CL1 #1 0.000 CL2 #2 0.000 CL3 #3 0.000 O1 #4 0.000 N1 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000 C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 C7 #12 0.000 C8 #13 0.000 C9 #14 0.000 H2 #15 0.000 H6 #16 0.000 H1 #17 0.000 H91 #18 0.000 H92 #19 0.000 H93 #20 0.000 model DEDSIO RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 4-MEMBERED RING # ty I1 #1 14 N1 #2 10 O1 #3 7 C1 #4 3 C2 #5 20 C3 #6 20 C4 #7 1 C5 #8 4 C6 #9 4 C7 #10 3 O2 #11 7 O3 #12 6 C8 #13 1 C9 #14 1 C10 #15 1 C11 #16 1 H21 #17 5 H22 #18 5 H3 #19 5 H41 #20 5 H42 #21 5 H91 #22 5 H92 #23 5 H93 #24 5 H101 #25 5 H102 #26 5 H103 #27 5 H111 #28 5 H112 #29 5 H113 #30 5 # symb I1 #1 I N1 #2 NC=O O1 #3 O=CN C1 #4 C=ON C2 #5 CR4R C3 #6 CR4R C4 #7 CR C5 #8 CSP C6 #9 CSP C7 #10 COO O2 #11 O=CO O3 #12 OC=O C8 #13 CR C9 #14 CR C10 #15 CR C11 #16 CR H21 #17 HC H22 #18 HC H3 #19 HC H41 #20 HC H42 #21 HC H91 #22 HC H92 #23 HC H93 #24 HC H101 #25 HC H102 #26 HC H103 #27 HC H111 #28 HC H112 #29 HC H113 #30 HC # char I1 #1 -0.190 N1 #2 -0.329 O1 #3 -0.570 C1 #4 0.577 C2 #5 0.053 C3 #6 0.225 C4 #7 0.190 C5 #8 0.044 C6 #9 -0.105 C7 #10 0.825 O2 #11 -0.570 O3 #12 -0.430 C8 #13 0.280 C9 #14 0.000 C10 #15 0.000 C11 #16 0.000 H21 #17 0.000 H22 #18 0.000 H3 #19 0.000 H41 #20 0.000 H42 #21 0.000 H91 #22 0.000 H92 #23 0.000 H93 #24 0.000 H101 #25 0.000 H102 #26 0.000 H103 #27 0.000 H111 #28 0.000 H112 #29 0.000 H113 #30 0.000 # fchar I1 #1 0.000 N1 #2 0.000 O1 #3 0.000 C1 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 C7 #10 0.000 O2 #11 0.000 O3 #12 0.000 C8 #13 0.000 C9 #14 0.000 C10 #15 0.000 C11 #16 0.000 H21 #17 0.000 H22 #18 0.000 H3 #19 0.000 H41 #20 0.000 H42 #21 0.000 H91 #22 0.000 H92 #23 0.000 H93 #24 0.000 H101 #25 0.000 H102 #26 0.000 H103 #27 0.000 H111 #28 0.000 H112 #29 0.000 H113 #30 0.000 model DEFGIE RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty O1 #1 32 O2 #2 7 N1 #3 40 N2 #4 9 N3 #5 67 N4 #6 10 C1 #7 37 C2 #8 37 C3 #9 37 C4 #10 37 C5 #11 37 C6 #12 37 C7 #13 1 C8 #14 3 H1 #15 28 H2 #16 5 H3 #17 5 H41 #18 28 H42 #19 28 H5 #20 5 H6 #21 5 H71 #22 5 H72 #23 5 H73 #24 5 # symb O1 #1 OXN O2 #2 O=CN N1 #3 NC=C N2 #4 N=N N3 #5 N2OX N4 #6 NC=O C1 #7 CB C2 #8 CB C3 #9 CB C4 #10 CB C5 #11 CB C6 #12 CB C7 #13 CR C8 #14 C=ON H1 #15 HNCC H2 #16 HC H3 #17 HC H41 #18 HNCO H42 #19 HNCO H5 #20 HC H6 #21 HC H71 #22 HC H72 #23 HC H73 #24 HC # char O1 #1 -0.633 O2 #2 -0.570 N1 #3 -0.458 N2 #4 -0.249 N3 #5 0.741 N4 #6 -0.800 C1 #7 0.100 C2 #8 -0.150 C3 #9 -0.150 C4 #10 0.086 C5 #11 -0.150 C6 #12 -0.150 C7 #13 0.099 C8 #14 0.544 H1 #15 0.400 H2 #16 0.150 H3 #17 0.150 H41 #18 0.370 H42 #19 0.370 H5 #20 0.150 H6 #21 0.150 H71 #22 0.000 H72 #23 0.000 H73 #24 0.000 # fchar O1 #1 0.000 O2 #2 0.000 N1 #3 0.000 N2 #4 0.000 N3 #5 0.000 N4 #6 0.000 C1 #7 0.000 C2 #8 0.000 C3 #9 0.000 C4 #10 0.000 C5 #11 0.000 C6 #12 0.000 C7 #13 0.000 C8 #14 0.000 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H41 #18 0.000 H42 #19 0.000 H5 #20 0.000 H6 #21 0.000 H71 #22 0.000 H72 #23 0.000 H73 #24 0.000 model DEFLEF RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 2 PI PAIR ON SP2-N 8 SUBRING 1 has 4 PI electrons PI PAIR ON SP2-N 13 PI PAIR ON SP2-N 19 SUBRING 2 has 4 PI electrons # ty C7 #1 1 N1 #2 10 N11 #3 45 O12 #4 32 O13 #5 32 C2 #6 3 O21 #7 7 N3 #8 10 C31 #9 3 C33 #10 1 O32 #11 7 C8 #12 1 N4 #13 10 N41 #14 45 O43 #15 32 O42 #16 32 C5 #17 3 O51 #18 7 N6 #19 10 C61 #20 3 C62 #21 1 O63 #22 7 H1 #23 5 H2 #24 5 H3 #25 5 H4 #26 5 H5 #27 5 H6 #28 5 H7 #29 5 H8 #30 5 # symb C7 #1 CR N1 #2 NC=O N11 #3 NO2 O12 #4 O2N O13 #5 O2N C2 #6 CONN O21 #7 O=CN N3 #8 NC=O C31 #9 C=ON C33 #10 CR O32 #11 O=CN C8 #12 CR N4 #13 NC=O N41 #14 NO2 O43 #15 O2N O42 #16 O2N C5 #17 CONN O51 #18 O=CN N6 #19 NC=O C61 #20 C=ON C62 #21 CR O63 #22 O=CN H1 #23 HC H2 #24 HC H3 #25 HC H4 #26 HC H5 #27 HC H6 #28 HC H7 #29 HC H8 #30 HC # char C7 #1 0.600 N1 #2 -0.344 N11 #3 1.024 O12 #4 -0.520 O13 #5 -0.520 C2 #6 0.690 O21 #7 -0.570 N3 #8 -0.420 C31 #9 0.569 C33 #10 0.061 O32 #11 -0.570 C8 #12 0.600 N4 #13 -0.344 N41 #14 1.024 O43 #15 -0.520 O42 #16 -0.520 C5 #17 0.690 O51 #18 -0.570 N6 #19 -0.420 C61 #20 0.569 C62 #21 0.061 O63 #22 -0.570 H1 #23 0.000 H2 #24 0.000 H3 #25 0.000 H4 #26 0.000 H5 #27 0.000 H6 #28 0.000 H7 #29 0.000 H8 #30 0.000 # fchar C7 #1 0.000 N1 #2 0.000 N11 #3 0.000 O12 #4 0.000 O13 #5 0.000 C2 #6 0.000 O21 #7 0.000 N3 #8 0.000 C31 #9 0.000 C33 #10 0.000 O32 #11 0.000 C8 #12 0.000 N4 #13 0.000 N41 #14 0.000 O43 #15 0.000 O42 #16 0.000 C5 #17 0.000 O51 #18 0.000 N6 #19 0.000 C61 #20 0.000 C62 #21 0.000 O63 #22 0.000 H1 #23 0.000 H2 #24 0.000 H3 #25 0.000 H4 #26 0.000 H5 #27 0.000 H6 #28 0.000 H7 #29 0.000 H8 #30 0.000 model DEFPUZ RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty S1 #1 44 N1 #2 65 N2 #3 81 N3 #4 40 N4 #5 55 C1 #6 64 C2 #7 80 C3 #8 1 C4 #9 1 H3 #10 28 H410 #11 36 H420 #12 36 H31 #13 5 H32 #14 5 H33 #15 5 H41 #16 5 H42 #17 5 H43 #18 5 # symb S1 #1 STHI N1 #2 N5A N2 #3 NIM+ N3 #4 NC=N N4 #5 NCN+ C1 #6 C5B C2 #7 CIM+ C3 #8 CR C4 #9 CR H3 #10 HNCN H410 #11 HNN+ H420 #12 HNN+ H31 #13 HC H32 #14 HC H33 #15 HC H41 #16 HC H42 #17 HC H43 #18 HC # char S1 #1 0.128 N1 #2 -0.510 N2 #3 -0.747 N3 #4 -0.852 N4 #5 -0.732 C1 #6 0.705 C2 #7 0.825 C3 #8 0.514 C4 #9 0.369 H3 #10 0.400 H410 #11 0.450 H420 #12 0.450 H31 #13 0.000 H32 #14 0.000 H33 #15 0.000 H41 #16 0.000 H42 #17 0.000 H43 #18 0.000 # fchar S1 #1 0.000 N1 #2 0.000 N2 #3 0.500 N3 #4 0.000 N4 #5 0.500 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000 C4 #9 0.000 H3 #10 0.000 H410 #11 0.000 H420 #12 0.000 H31 #13 0.000 H32 #14 0.000 H33 #15 0.000 H41 #16 0.000 H42 #17 0.000 H43 #18 0.000 model DEFTUD RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS PI PAIR ON SP2-N 1 SUBRING 1 has 6 PI electrons # ty N1 #1 10 N2 #2 9 N3 #3 9 C4 #4 3 N41 #5 40 C42 #6 1 C43 #7 1 N5 #8 9 C6 #9 3 O61 #10 7 C11 #11 37 C12 #12 37 C13 #13 37 C14 #14 37 C15 #15 37 C16 #16 37 H12 #17 5 H13 #18 5 H14 #19 5 H15 #20 5 H16 #21 5 H421 #22 5 H422 #23 5 H423 #24 5 H431 #25 5 H432 #26 5 H433 #27 5 # symb N1 #1 NC=O N2 #2 N=N N3 #3 N=N C4 #4 C=N N41 #5 NC=N C42 #6 CR C43 #7 CR N5 #8 N=C C6 #9 CONN O61 #10 O=CN C11 #11 CB C12 #12 CB C13 #13 CB C14 #14 CB C15 #15 CB C16 #16 CB H12 #17 HC H13 #18 HC H14 #19 HC H15 #20 HC H16 #21 HC H421 #22 HC H422 #23 HC H423 #24 HC H431 #25 HC H432 #26 HC H433 #27 HC # char N1 #1 -0.115 N2 #2 -0.062 N3 #3 -0.211 C4 #4 0.711 N41 #5 -0.788 C42 #6 0.369 C43 #7 0.369 N5 #8 -0.661 C6 #9 0.841 O61 #10 -0.570 C11 #11 0.117 C12 #12 -0.150 C13 #13 -0.150 C14 #14 -0.150 C15 #15 -0.150 C16 #16 -0.150 H12 #17 0.150 H13 #18 0.150 H14 #19 0.150 H15 #20 0.150 H16 #21 0.150 H421 #22 0.000 H422 #23 0.000 H423 #24 0.000 H431 #25 0.000 H432 #26 0.000 H433 #27 0.000 # fchar N1 #1 0.000 N2 #2 0.000 N3 #3 0.000 C4 #4 0.000 N41 #5 0.000 C42 #6 0.000 C43 #7 0.000 N5 #8 0.000 C6 #9 0.000 O61 #10 0.000 C11 #11 0.000 C12 #12 0.000 C13 #13 0.000 C14 #14 0.000 C15 #15 0.000 C16 #16 0.000 H12 #17 0.000 H13 #18 0.000 H14 #19 0.000 H15 #20 0.000 H16 #21 0.000 H421 #22 0.000 H422 #23 0.000 H423 #24 0.000 H431 #25 0.000 H432 #26 0.000 H433 #27 0.000 model DEFVAL RING 1 HAS 1 SUBRINGS SUBRING 1 has 4 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty N1 #1 9 N2 #2 54 C3 #3 3 O31 #4 7 N4 #5 9 C5 #6 3 N51 #7 40 C52 #8 1 C53 #9 1 N21 #10 40 C22 #11 37 C23 #12 37 C24 #13 37 C25 #14 37 C26 #15 37 C27 #16 37 C28 #17 1 H23 #18 5 H24 #19 5 H26 #20 5 H27 #21 5 H281 #22 5 H282 #23 5 H283 #24 5 H521 #25 5 H522 #26 5 H523 #27 5 H531 #28 5 H532 #29 5 H533 #30 5 H1 #31 28 # symb N1 #1 N=N N2 #2 N+=N C3 #3 CONN O31 #4 O=CN N4 #5 N=C C5 #6 C=N N51 #7 NC=N C52 #8 CR C53 #9 CR N21 #10 NC=C C22 #11 CB C23 #12 CB C24 #13 CB C25 #14 CB C26 #15 CB C27 #16 CB C28 #17 CR H23 #18 HC H24 #19 HC H26 #20 HC H27 #21 HC H281 #22 HC H282 #23 HC H283 #24 HC H521 #25 HC H522 #26 HC H523 #27 HC H531 #28 HC H532 #29 HC H533 #30 HC H1 #31 HNCC # char N1 #1 -0.093 N2 #2 0.393 C3 #3 1.110 O31 #4 -0.570 N4 #5 -0.661 C5 #6 0.711 N51 #7 -0.788 C52 #8 0.369 C53 #9 0.369 N21 #10 -0.340 C22 #11 0.100 C23 #12 -0.150 C24 #13 -0.150 C25 #14 -0.143 C26 #15 -0.150 C27 #16 -0.150 C28 #17 0.143 H23 #18 0.150 H24 #19 0.150 H26 #20 0.150 H27 #21 0.150 H281 #22 0.000 H282 #23 0.000 H283 #24 0.000 H521 #25 0.000 H522 #26 0.000 H523 #27 0.000 H531 #28 0.000 H532 #29 0.000 H533 #30 0.000 H1 #31 0.400 # fchar N1 #1 0.000 N2 #2 1.000 C3 #3 0.000 O31 #4 0.000 N4 #5 0.000 C5 #6 0.000 N51 #7 0.000 C52 #8 0.000 C53 #9 0.000 N21 #10 0.000 C22 #11 0.000 C23 #12 0.000 C24 #13 0.000 C25 #14 0.000 C26 #15 0.000 C27 #16 0.000 C28 #17 0.000 H23 #18 0.000 H24 #19 0.000 H26 #20 0.000 H27 #21 0.000 H281 #22 0.000 H282 #23 0.000 H283 #24 0.000 H521 #25 0.000 H522 #26 0.000 H523 #27 0.000 H531 #28 0.000 H532 #29 0.000 H533 #30 0.000 H1 #31 0.000 model DEFYUI RING 1 HAS 1 SUBRINGS SUBRING 1 has 2 PI electrons # ty S1 #1 16 S2 #2 15 N1 #3 40 C1 #4 3 C2 #5 2 C3 #6 2 C4 #7 1 C5 #8 1 C6 #9 1 H3 #10 71 H1 #11 28 H2 #12 28 H41 #13 5 H42 #14 5 H51 #15 5 H52 #16 5 H61 #17 5 H62 #18 5 # symb S1 #1 S=C S2 #2 S N1 #3 NC=C C1 #4 CSS C2 #5 C=C C3 #6 C=C C4 #7 CR C5 #8 CR C6 #9 CR H3 #10 HS H1 #11 HNCC H2 #12 HNCC H41 #13 HC H42 #14 HC H51 #15 HC H52 #16 HC H61 #17 HC H62 #18 HC # char S1 #1 -0.380 S2 #2 -0.321 N1 #3 -0.900 C1 #4 0.507 C2 #5 -0.124 C3 #6 -0.038 C4 #7 0.138 C5 #8 0.000 C6 #9 0.138 H3 #10 0.180 H1 #11 0.400 H2 #12 0.400 H41 #13 0.000 H42 #14 0.000 H51 #15 0.000 H52 #16 0.000 H61 #17 0.000 H62 #18 0.000 # fchar S1 #1 0.000 S2 #2 0.000 N1 #3 0.000 C1 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 H3 #10 0.000 H1 #11 0.000 H2 #12 0.000 H41 #13 0.000 H42 #14 0.000 H51 #15 0.000 H52 #16 0.000 H61 #17 0.000 H62 #18 0.000 model DEGLUW # ty CL1 #1 12 N1 #2 55 N2 #3 55 C1 #4 57 C2 #5 1 C3 #6 1 H3 #7 36 H4 #8 36 H21 #9 5 H22 #10 5 H23 #11 5 H31 #12 5 H32 #13 5 H33 #14 5 # symb CL1 #1 CL N1 #2 NCN+ N2 #3 NCN+ C1 #4 CNN+ C2 #5 CR C3 #6 CR H3 #7 HNN+ H4 #8 HNN+ H21 #9 HC H22 #10 HC H23 #11 HC H31 #12 HC H32 #13 HC H33 #14 HC # char CL1 #1 -0.199 N1 #2 -0.754 N2 #3 -0.833 C1 #4 0.908 C2 #5 0.489 C3 #6 0.489 H3 #7 0.450 H4 #8 0.450 H21 #9 0.000 H22 #10 0.000 H23 #11 0.000 H31 #12 0.000 H32 #13 0.000 H33 #14 0.000 # fchar CL1 #1 0.000 N1 #2 0.500 N2 #3 0.500 C1 #4 0.000 C2 #5 0.000 C3 #6 0.000 H3 #7 0.000 H4 #8 0.000 H21 #9 0.000 H22 #10 0.000 H23 #11 0.000 H31 #12 0.000 H32 #13 0.000 H33 #14 0.000 model DEGRIQ RING 1 HAS 4 SUBRINGS SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 19 PI PAIR ON SP2-N 18 SUBRING 2 has 6 PI electrons PI PAIR ON SP2-N 19 PI PAIR ON SP2-N 18 SUBRING 3 has 4 PI electrons SUBRING 4 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 4 IS AROMATIC # ty C1 #1 37 C2 #2 37 C3 #3 37 C4 #4 37 C5 #5 37 C6 #6 1 C7 #7 37 C8 #8 37 C9 #9 37 C10 #10 37 C11 #11 37 C12 #12 37 C13 #13 1 C14 #14 37 C15 #15 1 C16 #16 1 C17 #17 1 N1 #18 40 N2 #19 40 H1 #20 5 H3 #21 5 H4 #22 5 H61 #23 5 H62 #24 5 H8 #25 5 H10 #26 5 H11 #27 5 H131 #28 5 H132 #29 5 H151 #30 5 H152 #31 5 H161 #32 5 H162 #33 5 H163 #34 5 H171 #35 5 H172 #36 5 H173 #37 5 # symb C1 #1 CB C2 #2 CB C3 #3 CB C4 #4 CB C5 #5 CB C6 #6 CR C7 #7 CB C8 #8 CB C9 #9 CB C10 #10 CB C11 #11 CB C12 #12 CB C13 #13 CR C14 #14 CB C15 #15 CR C16 #16 CR C17 #17 CR N1 #18 NC=C N2 #19 NC=C H1 #20 HC H3 #21 HC H4 #22 HC H61 #23 HC H62 #24 HC H8 #25 HC H10 #26 HC H11 #27 HC H131 #28 HC H132 #29 HC H151 #30 HC H152 #31 HC H161 #32 HC H162 #33 HC H163 #34 HC H171 #35 HC H172 #36 HC H173 #37 HC # char C1 #1 -0.150 C2 #2 -0.143 C3 #3 -0.150 C4 #4 -0.150 C5 #5 0.100 C6 #6 0.513 C7 #7 -0.143 C8 #8 -0.150 C9 #9 -0.143 C10 #10 -0.150 C11 #11 -0.150 C12 #12 0.100 C13 #13 0.513 C14 #14 -0.143 C15 #15 0.738 C16 #16 0.143 C17 #17 0.143 N1 #18 -0.838 N2 #19 -0.838 H1 #20 0.150 H3 #21 0.150 H4 #22 0.150 H61 #23 0.000 H62 #24 0.000 H8 #25 0.150 H10 #26 0.150 H11 #27 0.150 H131 #28 0.000 H132 #29 0.000 H151 #30 0.000 H152 #31 0.000 H161 #32 0.000 H162 #33 0.000 H163 #34 0.000 H171 #35 0.000 H172 #36 0.000 H173 #37 0.000 # fchar C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 C10 #10 0.000 C11 #11 0.000 C12 #12 0.000 C13 #13 0.000 C14 #14 0.000 C15 #15 0.000 C16 #16 0.000 C17 #17 0.000 N1 #18 0.000 N2 #19 0.000 H1 #20 0.000 H3 #21 0.000 H4 #22 0.000 H61 #23 0.000 H62 #24 0.000 H8 #25 0.000 H10 #26 0.000 H11 #27 0.000 H131 #28 0.000 H132 #29 0.000 H151 #30 0.000 H152 #31 0.000 H161 #32 0.000 H162 #33 0.000 H163 #34 0.000 H171 #35 0.000 H172 #36 0.000 H173 #37 0.000 model DEKRUG RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 1 PI PAIR ON SP2-N 5 SUBRING 1 has 4 PI electrons PI PAIR ON O OR S 14 PI PAIR ON DICOORD N 11 SUBRING 2 has 4 PI electrons # ty N1 #1 10 C1 #2 1 C2 #3 3 O2 #4 7 N3 #5 10 C4 #6 3 O4 #7 7 C5 #8 1 C6 #9 3 O6 #10 7 N7 #11 62 C8 #12 3 O8 #13 7 O9 #14 6 H11 #15 5 H12 #16 5 H13 #17 5 H3 #18 28 # symb N1 #1 NC=O C1 #2 CR C2 #3 CONN O2 #4 O=CN N3 #5 NC=O C4 #6 C=ON O4 #7 O=CN C5 #8 CR C6 #9 C=ON O6 #10 O=CN N7 #11 NM C8 #12 C=ON O8 #13 O=CN O9 #14 OC=O H11 #15 HC H12 #16 HC H13 #17 HC H3 #18 HNCO # char N1 #1 -0.660 C1 #2 0.300 C2 #3 0.690 O2 #4 -0.570 N3 #5 -0.490 C4 #6 0.569 O4 #7 -0.570 C5 #8 0.702 C6 #9 0.289 O6 #10 -0.570 N7 #11 -0.560 C8 #12 0.500 O8 #13 -0.570 O9 #14 -0.430 H11 #15 0.000 H12 #16 0.000 H13 #17 0.000 H3 #18 0.370 # fchar N1 #1 0.000 C1 #2 0.000 C2 #3 0.000 O2 #4 0.000 N3 #5 0.000 C4 #6 0.000 O4 #7 0.000 C5 #8 0.000 C6 #9 0.000 O6 #10 0.000 N7 #11 -1.000 C8 #12 0.000 O8 #13 0.000 O9 #14 0.000 H11 #15 0.000 H12 #16 0.000 H13 #17 0.000 H3 #18 0.000 model DEMBIG RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 3 PI PAIR ON SP2-N 5 SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 5 SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC # ty N1 #1 9 N2 #2 9 N3 #3 10 C4 #4 3 N5 #5 39 C6 #6 63 N7 #7 66 C8 #8 64 C810 #9 63 C31 #10 1 C32 #11 1 CL1 #12 12 O4 #13 7 C81 #14 3 N82 #15 10 O82 #16 7 H1 #17 5 H2 #18 5 H3 #19 5 H4 #20 5 H5 #21 5 H6 #22 28 H7 #23 28 # symb N1 #1 N=N N2 #2 N=N N3 #3 NC=O C4 #4 CONN N5 #5 NPYL C6 #6 C5A N7 #7 N5B C8 #8 C5B C810 #9 C5A C31 #10 CR C32 #11 CR CL1 #12 CL O4 #13 O=CN C81 #14 C=ON N82 #15 NC=O O82 #16 O=CN H1 #17 HC H2 #18 HC H3 #19 HC H4 #20 HC H5 #21 HC H6 #22 HNCO H7 #23 HNCO # char N1 #1 -0.126 N2 #2 -0.062 N3 #3 -0.298 C4 #4 0.639 N5 #5 0.294 C6 #6 0.037 N7 #7 -0.565 C8 #8 0.141 C810 #9 -0.026 C31 #10 0.300 C32 #11 0.290 CL1 #12 -0.290 O4 #13 -0.570 C81 #14 0.716 N82 #15 -0.800 O82 #16 -0.570 H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000 H5 #21 0.150 H6 #22 0.370 H7 #23 0.370 # fchar N1 #1 0.000 N2 #2 0.000 N3 #3 0.000 C4 #4 0.000 N5 #5 0.000 C6 #6 0.000 N7 #7 0.000 C8 #8 0.000 C810 #9 0.000 C31 #10 0.000 C32 #11 0.000 CL1 #12 0.000 O4 #13 0.000 C81 #14 0.000 N82 #15 0.000 O82 #16 0.000 H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000 H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 model DEPKEO RING 1 HAS 3 SUBRINGS PI PAIR ON O OR S 1 PI PAIR ON O OR S 8 SUBRING 1 has 4 PI electrons SUBRING 2 has 6 PI electrons SUBRING 3 has 6 PI electrons SUBRING 2 IS AROMATIC SUBRING 3 IS AROMATIC # ty S10 #1 15 C101 #2 37 N1 #3 38 C2 #4 37 C3 #5 37 N4 #6 38 C41 #7 37 O5 #8 6 C51 #9 37 C6 #10 37 C7 #11 37 C8 #12 37 N9 #13 38 C91 #14 37 H2 #15 5 H3 #16 5 H6 #17 5 H7 #18 5 H8 #19 5 # symb S10 #1 S C101 #2 CB N1 #3 NPYD C2 #4 CB C3 #5 CB N4 #6 NPYD C41 #7 CB O5 #8 OC=C C51 #9 CB C6 #10 CB C7 #11 CB C8 #12 CB N9 #13 NPYD C91 #14 CB H2 #15 HC H3 #16 HC H6 #17 HC H7 #18 HC H8 #19 HC # char S10 #1 -0.203 C101 #2 0.411 N1 #3 -0.620 C2 #4 0.160 C3 #5 0.160 N4 #6 -0.620 C41 #7 0.393 O5 #8 -0.165 C51 #9 0.083 C6 #10 -0.150 C7 #11 -0.150 C8 #12 0.160 N9 #13 -0.620 C91 #14 0.411 H2 #15 0.150 H3 #16 0.150 H6 #17 0.150 H7 #18 0.150 H8 #19 0.150 # fchar S10 #1 0.000 C101 #2 0.000 N1 #3 0.000 C2 #4 0.000 C3 #5 0.000 N4 #6 0.000 C41 #7 0.000 O5 #8 0.000 C51 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000 N9 #13 0.000 C91 #14 0.000 H2 #15 0.000 H3 #16 0.000 H6 #17 0.000 H7 #18 0.000 H8 #19 0.000 model DERZUV RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 4 SUBRING 1 has 4 PI electrons # ty N1 #1 55 C2 #2 3 O2 #3 7 N3 #4 10 C4 #5 1 C5 #6 57 N6 #7 9 C7 #8 3 O7 #9 35 C8 #10 1 F81 #11 11 F82 #12 11 F83 #13 11 C9 #14 1 C10 #15 1 N11 #16 55 C12 #17 1 C13 #18 1 H3 #19 28 H91 #20 5 H92 #21 5 H93 #22 5 H101 #23 5 H102 #24 5 H103 #25 5 H121 #26 5 H122 #27 5 H123 #28 5 H131 #29 5 H132 #30 5 H133 #31 5 # symb N1 #1 NCN+ C2 #2 CONN O2 #3 O=CN N3 #4 NC=O C4 #5 CR C5 #6 CNN+ N6 #7 N=C C7 #8 C=N O7 #9 OM2 C8 #10 CR F81 #11 F F82 #12 F F83 #13 F C9 #14 CR C10 #15 CR N11 #16 NCN+ C12 #17 CR C13 #18 CR H3 #19 HNCO H91 #20 HC H92 #21 HC H93 #22 HC H101 #23 HC H102 #24 HC H103 #25 HC H121 #26 HC H122 #27 HC H123 #28 HC H131 #29 HC H132 #30 HC H133 #31 HC # char N1 #1 -0.405 C2 #2 1.011 O2 #3 -0.570 N3 #4 -0.730 C4 #5 0.405 C5 #6 0.604 N6 #7 -0.280 C7 #8 0.250 O7 #9 -0.861 C8 #10 1.081 F81 #11 -0.340 F82 #12 -0.340 F83 #13 -0.340 C9 #14 0.000 C10 #15 0.000 N11 #16 -0.833 C12 #17 0.489 C13 #18 0.489 H3 #19 0.370 H91 #20 0.000 H92 #21 0.000 H93 #22 0.000 H101 #23 0.000 H102 #24 0.000 H103 #25 0.000 H121 #26 0.000 H122 #27 0.000 H123 #28 0.000 H131 #29 0.000 H132 #30 0.000 H133 #31 0.000 # fchar N1 #1 0.500 C2 #2 0.000 O2 #3 0.000 N3 #4 0.000 C4 #5 0.000 C5 #6 0.000 N6 #7 0.000 C7 #8 0.000 O7 #9 -1.000 C8 #10 0.000 F81 #11 0.000 F82 #12 0.000 F83 #13 0.000 C9 #14 0.000 C10 #15 0.000 N11 #16 0.500 C12 #17 0.000 C13 #18 0.000 H3 #19 0.000 H91 #20 0.000 H92 #21 0.000 H93 #22 0.000 H101 #23 0.000 H102 #24 0.000 H103 #25 0.000 H121 #26 0.000 H122 #27 0.000 H123 #28 0.000 H131 #29 0.000 H132 #30 0.000 H133 #31 0.000 model DESWUT RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty S1 #1 44 C2 #2 63 N3 #3 66 C4 #4 64 C5 #5 63 N6 #6 40 C7 #7 3 O8 #8 7 O9 #9 6 C10 #10 1 C11 #11 1 H61 #12 28 H62 #13 28 H101 #14 5 H102 #15 5 H111 #16 5 H112 #17 5 H113 #18 5 H2 #19 5 # symb S1 #1 STHI C2 #2 C5A N3 #3 N5B C4 #4 C5B C5 #5 C5A N6 #6 NC=C C7 #7 COO O8 #8 O=CO O9 #9 OC=O C10 #10 CR C11 #11 CR H61 #12 HNCC H62 #13 HNCC H101 #14 HC H102 #15 HC H111 #16 HC H112 #17 HC H113 #18 HC H2 #19 HC # char S1 #1 -0.080 C2 #2 0.228 N3 #3 -0.565 C4 #4 0.141 C5 #5 0.124 N6 #6 -0.884 C7 #7 0.806 O8 #8 -0.570 O9 #9 -0.430 C10 #10 0.280 C11 #11 0.000 H61 #12 0.400 H62 #13 0.400 H101 #14 0.000 H102 #15 0.000 H111 #16 0.000 H112 #17 0.000 H113 #18 0.000 H2 #19 0.150 # fchar S1 #1 0.000 C2 #2 0.000 N3 #3 0.000 C4 #4 0.000 C5 #5 0.000 N6 #6 0.000 C7 #7 0.000 O8 #8 0.000 O9 #9 0.000 C10 #10 0.000 C11 #11 0.000 H61 #12 0.000 H62 #13 0.000 H101 #14 0.000 H102 #15 0.000 H111 #16 0.000 H112 #17 0.000 H113 #18 0.000 H2 #19 0.000 model DESYOP # ty N11 #1 42 N21 #2 40 C11 #3 4 C21 #4 2 C31 #5 2 H211 #6 28 H221 #7 28 H311 #8 5 H321 #9 5 # symb N11 #1 NSP N21 #2 NC=C C11 #3 CSP C21 #4 C=C C31 #5 C=C H211 #6 HNCC H221 #7 HNCC H311 #8 HC H321 #9 HC # char N11 #1 -0.557 N21 #2 -0.900 C11 #3 0.492 C21 #4 0.165 C31 #5 -0.300 H211 #6 0.400 H221 #7 0.400 H311 #8 0.150 H321 #9 0.150 # fchar N11 #1 0.000 N21 #2 0.000 C11 #3 0.000 C21 #4 0.000 C31 #5 0.000 H211 #6 0.000 H221 #7 0.000 H311 #8 0.000 H321 #9 0.000 model DEWHOC RING 1 HAS 3 SUBRINGS PI PAIR ON SP2-N 1 SUBRING 1 has 6 PI electrons PI PAIR ON O OR S 6 PI PAIR ON O OR S 7 SUBRING 2 has 4 PI electrons SUBRING 3 has 6 PI electrons SUBRING 3 IS AROMATIC # ty N1 #1 40 N2 #2 9 O1 #3 6 O2 #4 7 O3 #5 7 O4 #6 6 O5 #7 6 C1 #8 3 C2 #9 3 C3 #10 3 C4 #11 37 C5 #12 37 C6 #13 37 C7 #14 1 C8 #15 37 C9 #16 37 C10 #17 37 C11 #18 1 C12 #19 1 H1 #20 24 H5 #21 5 H71 #22 5 H72 #23 5 H9 #24 5 H111 #25 5 H112 #26 5 H121 #27 5 H122 #28 5 H123 #29 5 # symb N1 #1 NC=C N2 #2 N=C O1 #3 OC=O O2 #4 O=CO O3 #5 O=CR O4 #6 OC=C O5 #7 OC=C C1 #8 COO C2 #9 C=N C3 #10 C=OR C4 #11 CB C5 #12 CB C6 #13 CB C7 #14 CR C8 #15 CB C9 #16 CB C10 #17 CB C11 #18 CR C12 #19 CR H1 #20 HOCO H5 #21 HC H71 #22 HC H72 #23 HC H9 #24 HC H111 #25 HC H112 #26 HC H121 #27 HC H122 #28 HC H123 #29 HC # char N1 #1 -0.427 N2 #2 -0.492 O1 #3 -0.650 O2 #4 -0.570 O3 #5 -0.570 O4 #6 -0.363 O5 #7 -0.363 C1 #8 0.720 C2 #9 0.450 C3 #10 0.484 C4 #11 0.086 C5 #12 -0.150 C6 #13 0.083 C7 #14 0.560 C8 #15 0.083 C9 #16 -0.150 C10 #17 0.100 C11 #18 0.369 C12 #19 0.000 H1 #20 0.500 H5 #21 0.150 H71 #22 0.000 H72 #23 0.000 H9 #24 0.150 H111 #25 0.000 H112 #26 0.000 H121 #27 0.000 H122 #28 0.000 H123 #29 0.000 # fchar N1 #1 0.000 N2 #2 0.000 O1 #3 0.000 O2 #4 0.000 O3 #5 0.000 O4 #6 0.000 O5 #7 0.000 C1 #8 0.000 C2 #9 0.000 C3 #10 0.000 C4 #11 0.000 C5 #12 0.000 C6 #13 0.000 C7 #14 0.000 C8 #15 0.000 C9 #16 0.000 C10 #17 0.000 C11 #18 0.000 C12 #19 0.000 H1 #20 0.000 H5 #21 0.000 H71 #22 0.000 H72 #23 0.000 H9 #24 0.000 H111 #25 0.000 H112 #26 0.000 H121 #27 0.000 H122 #28 0.000 H123 #29 0.000 model DEWJEU RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 2 PI PAIR ON SP2-N 21 SUBRING 1 has 8 PI electrons # ty SI1 #1 19 N1 #2 40 C1 #3 2 C2 #4 2 C3 #5 1 C4 #6 1 C5 #7 1 H1 #8 5 H2 #9 5 H31 #10 5 H32 #11 5 H33 #12 5 H41 #13 5 H42 #14 5 H43 #15 5 H51 #16 5 H52 #17 5 H53 #18 5 C2B #19 2 C1B #20 2 N1B #21 40 H2B #22 5 H1B #23 5 SI1B #24 19 C3B #25 1 C4B #26 1 C5B #27 1 H31B #28 5 H32B #29 5 H33B #30 5 H41B #31 5 H42B #32 5 H43B #33 5 H51B #34 5 H52B #35 5 H53B #36 5 # symb SI1 #1 SI N1 #2 NC=C C1 #3 C=C C2 #4 C=C C3 #5 CR C4 #6 CR C5 #7 CR H1 #8 HC H2 #9 HC H31 #10 HC H32 #11 HC H33 #12 HC H41 #13 HC H42 #14 HC H43 #15 HC H51 #16 HC H52 #17 HC H53 #18 HC C2B #19 C=C C1B #20 C=C N1B #21 NC=C H2B #22 HC H1B #23 HC SI1B #24 SI C3B #25 CR C4B #26 CR C5B #27 CR H31B #28 HC H32B #29 HC H33B #30 HC H41B #31 HC H42B #32 HC H43B #33 HC H51B #34 HC H52B #35 HC H53B #36 HC # char SI1 #1 0.600 N1 #2 -0.558 C1 #3 -0.050 C2 #4 -0.050 C3 #5 -0.081 C4 #6 -0.081 C5 #7 -0.081 H1 #8 0.150 H2 #9 0.150 H31 #10 0.000 H32 #11 0.000 H33 #12 0.000 H41 #13 0.000 H42 #14 0.000 H43 #15 0.000 H51 #16 0.000 H52 #17 0.000 H53 #18 0.000 C2B #19 -0.050 C1B #20 -0.050 N1B #21 -0.558 H2B #22 0.150 H1B #23 0.150 SI1B #24 0.600 C3B #25 -0.081 C4B #26 -0.081 C5B #27 -0.081 H31B #28 0.000 H32B #29 0.000 H33B #30 0.000 H41B #31 0.000 H42B #32 0.000 H43B #33 0.000 H51B #34 0.000 H52B #35 0.000 H53B #36 0.000 # fchar SI1 #1 0.000 N1 #2 0.000 C1 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 H1 #8 0.000 H2 #9 0.000 H31 #10 0.000 H32 #11 0.000 H33 #12 0.000 H41 #13 0.000 H42 #14 0.000 H43 #15 0.000 H51 #16 0.000 H52 #17 0.000 H53 #18 0.000 C2B #19 0.000 C1B #20 0.000 N1B #21 0.000 H2B #22 0.000 H1B #23 0.000 SI1B #24 0.000 C3B #25 0.000 C4B #26 0.000 C5B #27 0.000 H31B #28 0.000 H32B #29 0.000 H33B #30 0.000 H41B #31 0.000 H42B #32 0.000 H43B #33 0.000 H51B #34 0.000 H52B #35 0.000 H53B #36 0.000 model DEXCIS RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 4-MEMBERED RING RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty O1 #1 7 C1 #2 3 C2 #3 20 C3 #4 20 N1 #5 10 C4 #6 1 C5 #7 1 O2 #8 6 C6 #9 37 C7 #10 37 C8 #11 37 C9 #12 37 C10 #13 37 C11 #14 37 H2 #15 5 H3 #16 5 H1 #17 28 H4 #18 5 H15 #19 5 H25 #20 5 H35 #21 5 H7 #22 5 H8 #23 5 H9 #24 5 H10 #25 5 H11 #26 5 H5 #27 21 # symb O1 #1 O=CN C1 #2 C=ON C2 #3 CR4R C3 #4 CR4R N1 #5 NC=O C4 #6 CR C5 #7 CR O2 #8 OR C6 #9 CB C7 #10 CB C8 #11 CB C9 #12 CB C10 #13 CB C11 #14 CB H2 #15 HC H3 #16 HC H1 #17 HNCO H4 #18 HC H15 #19 HC H25 #20 HC H35 #21 HC H7 #22 HC H8 #23 HC H9 #24 HC H10 #25 HC H11 #26 HC H5 #27 HOR # char O1 #1 -0.570 C1 #2 0.577 C2 #3 0.053 C3 #4 0.333 N1 #5 -0.655 C4 #6 0.280 C5 #7 0.000 O2 #8 -0.680 C6 #9 -0.108 C7 #10 -0.150 C8 #11 -0.150 C9 #12 -0.150 C10 #13 -0.150 C11 #14 -0.150 H2 #15 0.000 H3 #16 0.000 H1 #17 0.370 H4 #18 0.000 H15 #19 0.000 H25 #20 0.000 H35 #21 0.000 H7 #22 0.150 H8 #23 0.150 H9 #24 0.150 H10 #25 0.150 H11 #26 0.150 H5 #27 0.400 # fchar O1 #1 0.000 C1 #2 0.000 C2 #3 0.000 C3 #4 0.000 N1 #5 0.000 C4 #6 0.000 C5 #7 0.000 O2 #8 0.000 C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 C9 #12 0.000 C10 #13 0.000 C11 #14 0.000 H2 #15 0.000 H3 #16 0.000 H1 #17 0.000 H4 #18 0.000 H15 #19 0.000 H25 #20 0.000 H35 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000 H10 #25 0.000 H11 #26 0.000 H5 #27 0.000 model DEXGIW RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 1 PI PAIR ON SP2-N 6 SUBRING 1 has 4 PI electrons PI PAIR ON SP2-N 6 SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC # ty N1 #1 10 C2 #2 3 O2 #3 7 C3 #4 1 C4 #5 1 N5 #6 39 C6 #7 63 C7 #8 64 C8 #9 64 C9 #10 63 C10 #11 3 O10 #12 7 N11 #13 10 C12 #14 3 O13 #15 7 H1 #16 28 H31 #17 5 H32 #18 5 H41 #19 5 H42 #20 5 H6 #21 5 H7 #22 5 H11 #23 28 H12 #24 5 # symb N1 #1 NC=O C2 #2 C=ON O2 #3 O=CN C3 #4 CR C4 #5 CR N5 #6 NPYL C6 #7 C5A C7 #8 C5B C8 #9 C5B C9 #10 C5A C10 #11 C=ON O10 #12 O=CN N11 #13 NC=O C12 #14 C=ON O13 #15 O=CN H1 #16 HNCO H31 #17 HC H32 #18 HC H41 #19 HC H42 #20 HC H6 #21 HC H7 #22 HC H11 #23 HNCO H12 #24 HC # char N1 #1 -0.494 C2 #2 0.569 O2 #3 -0.570 C3 #4 0.061 C4 #5 0.256 N5 #6 0.048 C6 #7 -0.302 C7 #8 -0.150 C8 #9 -0.086 C9 #10 -0.088 C10 #11 0.716 O10 #12 -0.570 N11 #13 -0.490 C12 #14 0.570 O13 #15 -0.570 H1 #16 0.370 H31 #17 0.000 H32 #18 0.000 H41 #19 0.000 H42 #20 0.000 H6 #21 0.150 H7 #22 0.150 H11 #23 0.370 H12 #24 0.060 # fchar N1 #1 0.000 C2 #2 0.000 O2 #3 0.000 C3 #4 0.000 C4 #5 0.000 N5 #6 0.000 C6 #7 0.000 C7 #8 0.000 C8 #9 0.000 C9 #10 0.000 C10 #11 0.000 O10 #12 0.000 N11 #13 0.000 C12 #14 0.000 O13 #15 0.000 H1 #16 0.000 H31 #17 0.000 H32 #18 0.000 H41 #19 0.000 H42 #20 0.000 H6 #21 0.000 H7 #22 0.000 H11 #23 0.000 H12 #24 0.000 model DEZDUH RING 1 HAS 3 SUBRINGS SUBRING 2 IS A 4-MEMBERED RING SUBRING 1 has 0 PI electrons SUBRING 3 has 0 PI electrons # ty F1 #1 11 F2 #2 11 F3 #3 11 F4 #4 11 F5 #5 11 F6 #6 11 C1 #7 20 C2 #8 20 C3 #9 1 C4 #10 1 C5 #11 20 C6 #12 20 C7 #13 1 C8 #14 1 H4 #15 5 H4_ #16 5 H5 #17 5 H6 #18 5 H7 #19 5 H7_ #20 5 # symb F1 #1 F F2 #2 F F3 #3 F F4 #4 F F5 #5 F F6 #6 F C1 #7 CR4R C2 #8 CR4R C3 #9 CR C4 #10 CR C5 #11 CR4R C6 #12 CR4R C7 #13 CR C8 #14 CR H4 #15 HC H4_ #16 HC H5 #17 HC H6 #18 HC H7 #19 HC H7_ #20 HC # char F1 #1 -0.298 F2 #2 -0.298 F3 #3 -0.340 F4 #4 -0.340 F5 #5 -0.340 F6 #6 -0.340 C1 #7 0.298 C2 #8 0.298 C3 #9 0.680 C4 #10 0.000 C5 #11 0.000 C6 #12 0.000 C7 #13 0.000 C8 #14 0.680 H4 #15 0.000 H4_ #16 0.000 H5 #17 0.000 H6 #18 0.000 H7 #19 0.000 H7_ #20 0.000 # fchar F1 #1 0.000 F2 #2 0.000 F3 #3 0.000 F4 #4 0.000 F5 #5 0.000 F6 #6 0.000 C1 #7 0.000 C2 #8 0.000 C3 #9 0.000 C4 #10 0.000 C5 #11 0.000 C6 #12 0.000 C7 #13 0.000 C8 #14 0.000 H4 #15 0.000 H4_ #16 0.000 H5 #17 0.000 H6 #18 0.000 H7 #19 0.000 H7_ #20 0.000 model DEZNIF RING 1 HAS 2 SUBRINGS # ty S1 #1 18 O1 #2 32 O2 #3 32 N1 #4 9 C2 #5 3 C3 #6 1 C4 #7 2 C5 #8 2 C6 #9 2 C7 #10 2 C8 #11 1 C9 #12 2 C10 #13 2 C11 #14 1 C12 #15 1 H4 #16 5 H5 #17 5 H6 #18 5 H7 #19 5 H9 #20 5 H10 #21 5 H111 #22 5 H112 #23 5 H121 #24 5 H122 #25 5 H123 #26 5 H1 #27 5 H2 #28 5 # symb S1 #1 SO2 O1 #2 O2S O2 #3 O2S N1 #4 N=C C2 #5 C=N C3 #6 CR C4 #7 C=C C5 #8 C=C C6 #9 C=C C7 #10 C=C C8 #11 CR C9 #12 C=C C10 #13 C=C C11 #14 CR C12 #15 CR H4 #16 HC H5 #17 HC H6 #18 HC H7 #19 HC H9 #20 HC H10 #21 HC H111 #22 HC H112 #23 HC H121 #24 HC H122 #25 HC H123 #26 HC H1 #27 HC H2 #28 HC # char S1 #1 1.172 O1 #2 -0.650 O2 #3 -0.650 N1 #4 -0.621 C2 #5 0.412 C3 #6 0.199 C4 #7 -0.288 C5 #8 -0.150 C6 #9 -0.150 C7 #10 -0.288 C8 #11 0.276 C9 #12 -0.288 C10 #13 0.021 C11 #14 0.000 C12 #15 0.105 H4 #16 0.150 H5 #17 0.150 H6 #18 0.150 H7 #19 0.150 H9 #20 0.150 H10 #21 0.150 H111 #22 0.000 H112 #23 0.000 H121 #24 0.000 H122 #25 0.000 H123 #26 0.000 H1 #27 0.000 H2 #28 0.000 # fchar S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 N1 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 C9 #12 0.000 C10 #13 0.000 C11 #14 0.000 C12 #15 0.000 H4 #16 0.000 H5 #17 0.000 H6 #18 0.000 H7 #19 0.000 H9 #20 0.000 H10 #21 0.000 H111 #22 0.000 H112 #23 0.000 H121 #24 0.000 H122 #25 0.000 H123 #26 0.000 H1 #27 0.000 H2 #28 0.000 model DEZXEL RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 1 PI PAIR ON O OR S 9 SUBRING 1 has 4 PI electrons # ty N1 #1 10 C2 #2 2 C3 #3 2 C4 #4 2 C5 #5 2 C6 #6 2 C7 #7 2 C8 #8 1 O9 #9 6 C10 #10 3 O11 #11 7 CL12 #12 12 CL13 #13 12 H1 #14 5 H2 #15 5 H3 #16 5 H4 #17 5 H5 #18 5 # symb N1 #1 NC=O C2 #2 C=C C3 #3 C=C C4 #4 C=C C5 #5 C=C C6 #6 C=C C7 #7 C=C C8 #8 CR O9 #9 OC=O C10 #10 C=ON O11 #11 O=CN CL12 #12 CL CL13 #13 CL H1 #14 HC H2 #15 HC H3 #16 HC H4 #17 HC H5 #18 HC # char N1 #1 -0.278 C2 #2 0.249 C3 #3 -0.150 C4 #4 -0.150 C5 #5 -0.150 C6 #6 0.140 C7 #7 -0.029 C8 #8 0.418 O9 #9 -0.430 C10 #10 0.780 O11 #11 -0.570 CL12 #12 -0.140 CL13 #13 -0.140 H1 #14 0.150 H2 #15 0.150 H3 #16 0.150 H4 #17 0.000 H5 #18 0.000 # fchar N1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 O9 #9 0.000 C10 #10 0.000 O11 #11 0.000 CL12 #12 0.000 CL13 #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000 H4 #17 0.000 H5 #18 0.000 model DHOADS01 RING 1 HAS 2 SUBRINGS SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 15 SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 2 IS AROMATIC RING 2 HAS 1 SUBRINGS PI PAIR ON O OR S 16 SUBRING 1 has 4 PI electrons # ty C1 #1 37 C2 #2 63 C3 #3 64 C4 #4 37 C5 #5 63 C6 #6 1 C7 #7 2 C8 #8 2 C9 #9 1 C10 #10 1 N1 #11 38 N2 #12 38 N3 #13 40 N4 #14 66 N5 #15 39 O1 #16 6 O2 #17 6 H1 #18 5 H2 #19 28 H3 #20 28 H4 #21 5 H5 #22 5 H6 #23 5 H7 #24 5 H8 #25 5 H9 #26 5 H10 #27 5 H11 #28 21 # symb C1 #1 CB C2 #2 C5A C3 #3 C5B C4 #4 CB C5 #5 C5A C6 #6 CR C7 #7 C=C C8 #8 C=C C9 #9 CR C10 #10 CR N1 #11 NPYD N2 #12 NPYD N3 #13 NC=N N4 #14 N5B N5 #15 NPYL O1 #16 OR O2 #17 OR H1 #18 HC H2 #19 HNCN H3 #20 HNCN H4 #21 HC H5 #22 HC H6 #23 HC H7 #24 HC H8 #25 HC H9 #26 HC H10 #27 HC H11 #28 HOR # char C1 #1 0.470 C2 #2 0.105 C3 #3 0.227 C4 #4 0.410 C5 #5 0.037 C6 #6 0.674 C7 #7 -0.288 C8 #8 -0.288 C9 #9 0.418 C10 #10 0.280 N1 #11 -0.620 N2 #12 -0.567 N3 #13 -0.900 N4 #14 -0.565 N5 #15 0.048 O1 #16 -0.560 O2 #17 -0.680 H1 #18 0.150 H2 #19 0.400 H3 #20 0.400 H4 #21 0.150 H5 #22 0.000 H6 #23 0.150 H7 #24 0.150 H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 H11 #28 0.400 # fchar C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 C10 #10 0.000 N1 #11 0.000 N2 #12 0.000 N3 #13 0.000 N4 #14 0.000 N5 #15 0.000 O1 #16 0.000 O2 #17 0.000 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000 H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000 H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 H11 #28 0.000 model DICKIJ RING 1 HAS 3 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 6 PI electrons SUBRING 2 has 6 PI electrons SUBRING 3 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 2 IS AROMATIC SUBRING 3 IS AROMATIC RING 2 HAS 1 SUBRINGS PI PAIR ON SP2-N 15 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty S1 #1 44 C2 #2 63 C3 #3 64 C4 #4 37 C5 #5 37 C6 #6 37 C7 #7 37 C8 #8 37 C9 #9 37 C10 #10 37 C11 #11 37 C12 #12 64 C13 #13 63 C14 #14 1 N15 #15 81 C16 #16 80 N17 #17 81 C18 #18 78 C19 #19 78 H2 #20 5 H3 #21 5 H5 #22 5 H6 #23 5 H7 #24 5 H8 #25 5 H9 #26 5 H141 #27 5 H142 #28 5 H16 #29 5 H17 #30 36 H18 #31 5 H19 #32 5 # symb S1 #1 STHI C2 #2 C5A C3 #3 C5B C4 #4 CB C5 #5 CB C6 #6 CB C7 #7 CB C8 #8 CB C9 #9 CB C10 #10 CB C11 #11 CB C12 #12 C5B C13 #13 C5A C14 #14 CR N15 #15 NIM+ C16 #16 CIM+ N17 #17 NIM+ C18 #18 C5 C19 #19 C5 H2 #20 HC H3 #21 HC H5 #22 HC H6 #23 HC H7 #24 HC H8 #25 HC H9 #26 HC H141 #27 HC H142 #28 HC H16 #29 HC H17 #30 HIM+ H18 #31 HC H19 #32 HC # char S1 #1 -0.080 C2 #2 -0.110 C3 #3 -0.150 C4 #4 -0.143 C5 #5 -0.150 C6 #6 -0.150 C7 #7 -0.150 C8 #8 -0.150 C9 #9 -0.150 C10 #10 0.000 C11 #11 0.000 C12 #12 0.000 C13 #13 0.040 C14 #14 0.657 N15 #15 -0.764 C16 #16 0.650 N17 #17 -0.700 C18 #18 0.200 C19 #19 0.200 H2 #20 0.150 H3 #21 0.150 H5 #22 0.150 H6 #23 0.150 H7 #24 0.150 H8 #25 0.150 H9 #26 0.150 H141 #27 0.000 H142 #28 0.000 H16 #29 0.150 H17 #30 0.450 H18 #31 0.150 H19 #32 0.150 # fchar S1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 C10 #10 0.000 C11 #11 0.000 C12 #12 0.000 C13 #13 0.000 C14 #14 0.000 N15 #15 0.500 C16 #16 0.000 N17 #17 0.500 C18 #18 0.000 C19 #19 0.000 H2 #20 0.000 H3 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000 H8 #25 0.000 H9 #26 0.000 H141 #27 0.000 H142 #28 0.000 H16 #29 0.000 H17 #30 0.000 H18 #31 0.000 H19 #32 0.000 model DICPUA RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 11 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty C1 #1 64 C2 #2 64 C3 #3 37 C4 #4 37 C5 #5 37 C6 #6 37 C7 #7 37 C8 #8 37 N1 #9 82 N2 #10 65 O1 #11 59 O2 #12 32 H2 #13 5 H4 #14 5 H5 #15 5 H6 #16 5 H7 #17 5 H8 #18 5 # symb C1 #1 C5B C2 #2 C5B C3 #3 CB C4 #4 CB C5 #5 CB C6 #6 CB C7 #7 CB C8 #8 CB N1 #9 N5AX N2 #10 N5A O1 #11 OFUR O2 #12 OXN H2 #13 HC H4 #14 HC H5 #15 HC H6 #16 HC H7 #17 HC H8 #18 HC # char C1 #1 -0.136 C2 #2 0.139 C3 #3 0.054 C4 #4 -0.150 C5 #5 -0.150 C6 #6 -0.150 C7 #7 -0.150 C8 #8 -0.150 N1 #9 0.953 N2 #10 -0.410 O1 #11 -0.117 O2 #12 -0.633 H2 #13 0.150 H4 #14 0.150 H5 #15 0.150 H6 #16 0.150 H7 #17 0.150 H8 #18 0.150 # fchar C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 N1 #9 0.000 N2 #10 0.000 O1 #11 0.000 O2 #12 0.000 H2 #13 0.000 H4 #14 0.000 H5 #15 0.000 H6 #16 0.000 H7 #17 0.000 H8 #18 0.000 model DICRAI RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 11 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty C1 #1 64 C2 #2 64 C3 #3 37 C4 #4 37 C5 #5 37 C6 #6 37 C7 #7 37 C8 #8 37 N1 #9 65 N2 #10 82 O1 #11 59 O2 #12 32 H2 #13 5 H4 #14 5 H5 #15 5 H6 #16 5 H7 #17 5 H8 #18 5 # symb C1 #1 C5B C2 #2 C5B C3 #3 CB C4 #4 CB C5 #5 CB C6 #6 CB C7 #7 CB C8 #8 CB N1 #9 N5A N2 #10 N5AX O1 #11 OFUR O2 #12 OXN H2 #13 HC H4 #14 HC H5 #15 HC H6 #16 HC H7 #17 HC H8 #18 HC # char C1 #1 0.235 C2 #2 -0.232 C3 #3 0.054 C4 #4 -0.150 C5 #5 -0.150 C6 #6 -0.150 C7 #7 -0.150 C8 #8 -0.150 N1 #9 -0.410 N2 #10 0.953 O1 #11 -0.117 O2 #12 -0.633 H2 #13 0.150 H4 #14 0.150 H5 #15 0.150 H6 #16 0.150 H7 #17 0.150 H8 #18 0.150 # fchar C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 N1 #9 0.000 N2 #10 0.000 O1 #11 0.000 O2 #12 0.000 H2 #13 0.000 H4 #14 0.000 H5 #15 0.000 H6 #16 0.000 H7 #17 0.000 H8 #18 0.000 model DICYIX # ty SI1 #1 19 N1 #2 8 C1 #3 1 C2 #4 1 C3 #5 1 C4 #6 1 C5 #7 1 H11 #8 5 H12 #9 5 H13 #10 5 H21 #11 5 H22 #12 5 H23 #13 5 H31 #14 5 H32 #15 5 H33 #16 5 H41 #17 5 H42 #18 5 H43 #19 5 H51 #20 5 H52 #21 5 H53 #22 5 # symb SI1 #1 SI N1 #2 NR C1 #3 CR C2 #4 CR C3 #5 CR C4 #6 CR C5 #7 CR H11 #8 HC H12 #9 HC H13 #10 HC H21 #11 HC H22 #12 HC H23 #13 HC H31 #14 HC H32 #15 HC H33 #16 HC H41 #17 HC H42 #18 HC H43 #19 HC H51 #20 HC H52 #21 HC H53 #22 HC # char SI1 #1 0.589 N1 #2 -0.887 C1 #3 -0.081 C2 #4 -0.081 C3 #5 -0.081 C4 #6 0.270 C5 #7 0.270 H11 #8 0.000 H12 #9 0.000 H13 #10 0.000 H21 #11 0.000 H22 #12 0.000 H23 #13 0.000 H31 #14 0.000 H32 #15 0.000 H33 #16 0.000 H41 #17 0.000 H42 #18 0.000 H43 #19 0.000 H51 #20 0.000 H52 #21 0.000 H53 #22 0.000 # fchar SI1 #1 0.000 N1 #2 0.000 C1 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 H11 #8 0.000 H12 #9 0.000 H13 #10 0.000 H21 #11 0.000 H22 #12 0.000 H23 #13 0.000 H31 #14 0.000 H32 #15 0.000 H33 #16 0.000 H41 #17 0.000 H42 #18 0.000 H43 #19 0.000 H51 #20 0.000 H52 #21 0.000 H53 #22 0.000 model DICYOD # ty CL1 #1 12 CL2 #2 12 CL3 #3 12 CL4 #4 12 O1 #5 7 O2 #6 7 N1 #7 9 N2 #8 40 C1 #9 3 C2 #10 1 C3 #11 3 C4 #12 3 C5 #13 1 C6 #14 1 C7 #15 1 C8 #16 1 H51 #17 5 H52 #18 5 H61 #19 5 H62 #20 5 H63 #21 5 H71 #22 5 H72 #23 5 H81 #24 5 H82 #25 5 H83 #26 5 # symb CL1 #1 CL CL2 #2 CL CL3 #3 CL CL4 #4 CL O1 #5 O=C O2 #6 O=CN N1 #7 N=C N2 #8 NC=N C1 #9 C=O C2 #10 CR C3 #11 C=ON C4 #12 C=N C5 #13 CR C6 #14 CR C7 #15 CR C8 #16 CR H51 #17 HC H52 #18 HC H61 #19 HC H62 #20 HC H63 #21 HC H71 #22 HC H72 #23 HC H81 #24 HC H82 #25 HC H83 #26 HC # char CL1 #1 -0.209 CL2 #2 -0.290 CL3 #3 -0.290 CL4 #4 -0.209 O1 #5 -0.570 O2 #6 -0.570 N1 #7 -0.661 N2 #8 -0.788 C1 #9 0.718 C2 #10 0.702 C3 #11 0.720 C4 #12 0.709 C5 #13 0.369 C6 #14 0.000 C7 #15 0.369 C8 #16 0.000 H51 #17 0.000 H52 #18 0.000 H61 #19 0.000 H62 #20 0.000 H63 #21 0.000 H71 #22 0.000 H72 #23 0.000 H81 #24 0.000 H82 #25 0.000 H83 #26 0.000 # fchar CL1 #1 0.000 CL2 #2 0.000 CL3 #3 0.000 CL4 #4 0.000 O1 #5 0.000 O2 #6 0.000 N1 #7 0.000 N2 #8 0.000 C1 #9 0.000 C2 #10 0.000 C3 #11 0.000 C4 #12 0.000 C5 #13 0.000 C6 #14 0.000 C7 #15 0.000 C8 #16 0.000 H51 #17 0.000 H52 #18 0.000 H61 #19 0.000 H62 #20 0.000 H63 #21 0.000 H71 #22 0.000 H72 #23 0.000 H81 #24 0.000 H82 #25 0.000 H83 #26 0.000 model DIDYOE RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 4 PI electrons # ty O1 #1 6 O2 #2 6 O3 #3 6 O4 #4 7 O5 #5 6 N2 #6 9 C3 #7 3 C4 #8 1 C5 #9 1 C6 #10 1 C7 #11 1 C8 #12 3 C9 #13 1 H2 #14 21 H3 #15 21 H31 #16 5 H41 #17 5 H42 #18 5 H5 #19 5 H6 #20 5 H7 #21 5 H91 #22 5 H92 #23 5 H93 #24 5 # symb O1 #1 OR O2 #2 OR O3 #3 OR O4 #4 O=CO O5 #5 OC=O N2 #6 N=C C3 #7 C=N C4 #8 CR C5 #9 CR C6 #10 CR C7 #11 CR C8 #12 COO C9 #13 CR H2 #14 HOR H3 #15 HOR H31 #16 HC H41 #17 HC H42 #18 HC H5 #19 HC H6 #20 HC H7 #21 HC H91 #22 HC H92 #23 HC H93 #24 HC # char O1 #1 -0.217 O2 #2 -0.680 O3 #3 -0.680 O4 #4 -0.570 O5 #5 -0.430 N2 #6 -0.513 C3 #7 0.329 C4 #8 0.061 C5 #9 0.280 C6 #10 0.280 C7 #11 0.341 C8 #12 0.659 C9 #13 0.280 H2 #14 0.400 H3 #15 0.400 H31 #16 0.060 H41 #17 0.000 H42 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H91 #22 0.000 H92 #23 0.000 H93 #24 0.000 # fchar O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 O4 #4 0.000 O5 #5 0.000 N2 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000 C9 #13 0.000 H2 #14 0.000 H3 #15 0.000 H31 #16 0.000 H41 #17 0.000 H42 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H91 #22 0.000 H92 #23 0.000 H93 #24 0.000 model DIFSIU RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty S1 #1 17 O1 #2 7 O2 #3 32 O3 #4 32 O4 #5 32 O5 #6 32 N1 #7 45 N2 #8 45 C1 #9 37 C2 #10 37 C3 #11 37 C4 #12 37 C5 #13 37 C6 #14 37 C7 #15 37 C8 #16 37 C9 #17 37 C10 #18 37 C11 #19 37 C12 #20 37 H3 #21 5 H4 #22 5 H5 #23 5 H6 #24 5 H9 #25 5 H10 #26 5 H11 #27 5 H12 #28 5 # symb S1 #1 S=O O1 #2 O=S O2 #3 O2N O3 #4 O2N O4 #5 O2N O5 #6 O2N N1 #7 NO2 N2 #8 NO2 C1 #9 CB C2 #10 CB C3 #11 CB C4 #12 CB C5 #13 CB C6 #14 CB C7 #15 CB C8 #16 CB C9 #17 CB C10 #18 CB C11 #19 CB C12 #20 CB H3 #21 HC H4 #22 HC H5 #23 HC H6 #24 HC H9 #25 HC H10 #26 HC H11 #27 HC H12 #28 HC # char S1 #1 0.372 O1 #2 -0.500 O2 #3 -0.520 O3 #4 -0.520 O4 #5 -0.520 O5 #6 -0.520 N1 #7 0.907 N2 #8 0.907 C1 #9 0.064 C2 #10 0.133 C3 #11 -0.150 C4 #12 -0.150 C5 #13 -0.150 C6 #14 -0.150 C7 #15 0.064 C8 #16 0.133 C9 #17 -0.150 C10 #18 -0.150 C11 #19 -0.150 C12 #20 -0.150 H3 #21 0.150 H4 #22 0.150 H5 #23 0.150 H6 #24 0.150 H9 #25 0.150 H10 #26 0.150 H11 #27 0.150 H12 #28 0.150 # fchar S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 O3 #4 0.000 O4 #5 0.000 O5 #6 0.000 N1 #7 0.000 N2 #8 0.000 C1 #9 0.000 C2 #10 0.000 C3 #11 0.000 C4 #12 0.000 C5 #13 0.000 C6 #14 0.000 C7 #15 0.000 C8 #16 0.000 C9 #17 0.000 C10 #18 0.000 C11 #19 0.000 C12 #20 0.000 H3 #21 0.000 H4 #22 0.000 H5 #23 0.000 H6 #24 0.000 H9 #25 0.000 H10 #26 0.000 H11 #27 0.000 H12 #28 0.000 model DIGCOL # ty S1 #1 72 S2 #2 72 N1 #3 10 C1 #4 41 H1 #5 28 N1E #6 10 C1E #7 41 H1E #8 28 S1E #9 72 S2E #10 72 # symb S1 #1 S2CM S2 #2 S2CM N1 #3 NC=S C1 #4 CS2M H1 #5 HNCS N1E #6 NC=S C1E #7 CS2M H1E #8 HNCS S1E #9 S2CM S2E #10 S2CM # char S1 #1 -0.750 S2 #2 -0.750 N1 #3 -0.666 C1 #4 0.796 H1 #5 0.370 N1E #6 -0.666 C1E #7 0.796 H1E #8 0.370 S1E #9 -0.750 S2E #10 -0.750 # fchar S1 #1 -0.500 S2 #2 -0.500 N1 #3 0.000 C1 #4 0.000 H1 #5 0.000 N1E #6 0.000 C1E #7 0.000 H1E #8 0.000 S1E #9 -0.500 S2E #10 -0.500 model DIGCUR # ty S11 #1 16 S21 #2 15 S31 #3 15 C11 #4 1 C21 #5 3 C31 #6 1 H11 #7 5 H21 #8 5 H31 #9 5 H41 #10 5 H51 #11 5 C31A #12 1 S31A #13 15 H41A #14 5 H51A #15 5 C21A #16 3 S11A #17 16 S21A #18 15 C11A #19 1 H11A #20 5 H21A #21 5 H31A #22 5 # symb S11 #1 S=C S21 #2 S S31 #3 S C11 #4 CR C21 #5 CSS C31 #6 CR H11 #7 HC H21 #8 HC H31 #9 HC H41 #10 HC H51 #11 HC C31A #12 CR S31A #13 S H41A #14 HC H51A #15 HC C21A #16 CSS S11A #17 S=C S21A #18 S C11A #19 CR H11A #20 HC H21A #21 HC H31A #22 HC # char S11 #1 -0.380 S21 #2 -0.371 S31 #3 -0.371 C11 #4 0.230 C21 #5 0.662 C31 #6 0.230 H11 #7 0.000 H21 #8 0.000 H31 #9 0.000 H41 #10 0.000 H51 #11 0.000 C31A #12 0.230 S31A #13 -0.371 H41A #14 0.000 H51A #15 0.000 C21A #16 0.662 S11A #17 -0.380 S21A #18 -0.371 C11A #19 0.230 H11A #20 0.000 H21A #21 0.000 H31A #22 0.000 # fchar S11 #1 0.000 S21 #2 0.000 S31 #3 0.000 C11 #4 0.000 C21 #5 0.000 C31 #6 0.000 H11 #7 0.000 H21 #8 0.000 H31 #9 0.000 H41 #10 0.000 H51 #11 0.000 C31A #12 0.000 S31A #13 0.000 H41A #14 0.000 H51A #15 0.000 C21A #16 0.000 S11A #17 0.000 S21A #18 0.000 C11A #19 0.000 H11A #20 0.000 H21A #21 0.000 H31A #22 0.000 model DIGLEK RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 IS A 4-MEMBERED RING RING 3 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty O1 #1 7 O2 #2 6 O11 #3 7 O13 #4 6 O14 #5 6 O15 #6 32 O16 #7 32 N1 #8 10 N2 #9 45 C1 #10 3 C2 #11 20 C3 #12 20 C4 #13 1 C5 #14 37 C6 #15 37 C7 #16 37 C8 #17 37 C9 #18 37 C10 #19 37 C11 #20 3 C12 #21 37 C13 #22 37 C14 #23 37 C15 #24 37 C16 #25 37 C17 #26 37 H2 #27 5 H3 #28 5 H41 #29 5 H42 #30 5 H6 #31 5 H7 #32 5 H9 #33 5 H10 #34 5 H15 #35 5 H16 #36 5 H17 #37 5 H1 #38 28 H14 #39 29 H13 #40 29 # symb O1 #1 O=CO O2 #2 OC=O O11 #3 O=CN O13 #4 OC=C O14 #5 OC=C O15 #6 O2N O16 #7 O2N N1 #8 NC=O N2 #9 NO2 C1 #10 COO C2 #11 CR4R C3 #12 CR4R C4 #13 CR C5 #14 CB C6 #15 CB C7 #16 CB C8 #17 CB C9 #18 CB C10 #19 CB C11 #20 C=ON C12 #21 CB C13 #22 CB C14 #23 CB C15 #24 CB C16 #25 CB C17 #26 CB H2 #27 HC H3 #28 HC H41 #29 HC H42 #30 HC H6 #31 HC H7 #32 HC H9 #33 HC H10 #34 HC H15 #35 HC H16 #36 HC H17 #37 HC H1 #38 HNCO H14 #39 HOCC H13 #40 HOCC # char O1 #1 -0.570 O2 #2 -0.408 O11 #3 -0.570 O13 #4 -0.532 O14 #5 -0.532 O15 #6 -0.520 O16 #7 -0.520 N1 #8 -0.655 N2 #9 0.907 C1 #10 0.667 C2 #11 0.278 C3 #12 0.258 C4 #13 0.143 C5 #14 -0.143 C6 #15 -0.150 C7 #16 -0.150 C8 #17 0.133 C9 #18 -0.150 C10 #19 -0.150 C11 #20 0.544 C12 #21 0.086 C13 #22 0.083 C14 #23 0.083 C15 #24 -0.150 C16 #25 -0.150 C17 #26 -0.150 H2 #27 0.000 H3 #28 0.000 H41 #29 0.000 H42 #30 0.000 H6 #31 0.150 H7 #32 0.150 H9 #33 0.150 H10 #34 0.150 H15 #35 0.150 H16 #36 0.150 H17 #37 0.150 H1 #38 0.370 H14 #39 0.450 H13 #40 0.450 # fchar O1 #1 0.000 O2 #2 0.000 O11 #3 0.000 O13 #4 0.000 O14 #5 0.000 O15 #6 0.000 O16 #7 0.000 N1 #8 0.000 N2 #9 0.000 C1 #10 0.000 C2 #11 0.000 C3 #12 0.000 C4 #13 0.000 C5 #14 0.000 C6 #15 0.000 C7 #16 0.000 C8 #17 0.000 C9 #18 0.000 C10 #19 0.000 C11 #20 0.000 C12 #21 0.000 C13 #22 0.000 C14 #23 0.000 C15 #24 0.000 C16 #25 0.000 C17 #26 0.000 H2 #27 0.000 H3 #28 0.000 H41 #29 0.000 H42 #30 0.000 H6 #31 0.000 H7 #32 0.000 H9 #33 0.000 H10 #34 0.000 H15 #35 0.000 H16 #36 0.000 H17 #37 0.000 H1 #38 0.000 H14 #39 0.000 H13 #40 0.000 model DIHTET RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 3 SUBRING 1 has 6 PI electrons SUBRING 2 has 4 PI electrons SUBRING 1 IS AROMATIC # ty O4 #1 7 O7 #2 7 N1 #3 39 N2 #4 65 C3 #5 64 C4 #6 3 C5 #7 2 C6 #8 2 C7 #9 3 C8 #10 63 C9 #11 64 C10 #12 1 C11 #13 1 H1 #14 5 H2 #15 5 H3 #16 5 H4 #17 5 H5 #18 5 H6 #19 5 H7 #20 5 H8 #21 5 # symb O4 #1 O=CR O7 #2 O=CR N1 #3 NPYL N2 #4 N5A C3 #5 C5B C4 #6 C=OR C5 #7 C=C C6 #8 C=C C7 #9 C=OR C8 #10 C5A C9 #11 C5B C10 #12 CR C11 #13 CR H1 #14 HC H2 #15 HC H3 #16 HC H4 #17 HC H5 #18 HC H6 #19 HC H7 #20 HC H8 #21 HC # char O4 #1 -0.570 O7 #2 -0.570 N1 #3 0.314 N2 #4 -0.707 C3 #5 0.139 C4 #6 0.642 C5 #7 -0.136 C6 #8 -0.124 C7 #9 0.641 C8 #10 -0.237 C9 #11 -0.086 C10 #12 0.256 C11 #13 0.138 H1 #14 0.150 H2 #15 0.150 H3 #16 0.000 H4 #17 0.000 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000 H8 #21 0.000 # fchar O4 #1 0.000 O7 #2 0.000 N1 #3 0.000 N2 #4 0.000 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000 C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 C10 #12 0.000 C11 #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000 H4 #17 0.000 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000 H8 #21 0.000 model DIKGAF RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 4-MEMBERED RING # ty CL1 #1 12 CL2 #2 12 CL3 #3 12 S1 #4 18 O1 #5 7 O2 #6 32 O3 #7 32 N1 #8 43 C1 #9 20 C2 #10 20 C3 #11 1 C4 #12 1 C5 #13 1 C6 #14 3 C7 #15 1 H1 #16 5 H2 #17 5 H4 #18 5 H5 #19 5 H6 #20 5 H7 #21 5 H8 #22 5 H9 #23 5 H3 #24 5 H10 #25 5 # symb CL1 #1 CL CL2 #2 CL CL3 #3 CL S1 #4 SO2N O1 #5 O=CN O2 #6 O2S O3 #7 O2S N1 #8 NSO2 C1 #9 CR4R C2 #10 CR4R C3 #11 CR C4 #12 CR C5 #13 CR C6 #14 C=ON C7 #15 CR H1 #16 HC H2 #17 HC H4 #18 HC H5 #19 HC H6 #20 HC H7 #21 HC H8 #22 HC H9 #23 HC H3 #24 HC H10 #25 HC # char CL1 #1 -0.290 CL2 #2 -0.290 CL3 #3 -0.290 S1 #4 1.339 O1 #5 -0.570 O2 #6 -0.650 O3 #7 -0.650 N1 #8 -0.681 C1 #9 0.099 C2 #10 0.307 C3 #11 0.000 C4 #12 0.000 C5 #13 0.000 C6 #14 0.745 C7 #15 0.931 H1 #16 0.000 H2 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 H9 #23 0.000 H3 #24 0.000 H10 #25 0.000 # fchar CL1 #1 0.000 CL2 #2 0.000 CL3 #3 0.000 S1 #4 0.000 O1 #5 0.000 O2 #6 0.000 O3 #7 0.000 N1 #8 0.000 C1 #9 0.000 C2 #10 0.000 C3 #11 0.000 C4 #12 0.000 C5 #13 0.000 C6 #14 0.000 C7 #15 0.000 H1 #16 0.000 H2 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 H9 #23 0.000 H3 #24 0.000 H10 #25 0.000 model DIKGEJ RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 5 SUBRING 1 has 4 PI electrons # ty S1 #1 18 CL1 #2 12 CL2 #3 12 CL3 #4 12 O1 #5 6 O2 #6 32 O3 #7 32 N1 #8 9 C1 #9 1 C2 #10 3 C3 #11 1 C4 #12 1 C5 #13 1 C6 #14 1 C7 #15 1 H71 #16 5 H51 #17 5 H61 #18 5 H52 #19 5 H53 #20 5 H62 #21 5 H72 #22 5 H63 #23 5 H73 #24 5 H4 #25 5 # symb S1 #1 SO2N CL1 #2 CL CL2 #3 CL CL3 #4 CL O1 #5 OC=N O2 #6 O2S O3 #7 O2S N1 #8 N=C C1 #9 CR C2 #10 C=N C3 #11 CR C4 #12 CR C5 #13 CR C6 #14 CR C7 #15 CR H71 #16 HC H51 #17 HC H61 #18 HC H52 #19 HC H53 #20 HC H62 #21 HC H72 #22 HC H63 #23 HC H73 #24 HC H4 #25 HC # char S1 #1 1.383 CL1 #2 -0.290 CL2 #3 -0.290 CL3 #4 -0.290 O1 #5 -0.430 O2 #6 -0.650 O3 #7 -0.650 N1 #8 -0.638 C1 #9 0.931 C2 #10 0.539 C3 #11 0.280 C4 #12 0.105 C5 #13 0.000 C6 #14 0.000 C7 #15 0.000 H71 #16 0.000 H51 #17 0.000 H61 #18 0.000 H52 #19 0.000 H53 #20 0.000 H62 #21 0.000 H72 #22 0.000 H63 #23 0.000 H73 #24 0.000 H4 #25 0.000 # fchar S1 #1 0.000 CL1 #2 0.000 CL2 #3 0.000 CL3 #4 0.000 O1 #5 0.000 O2 #6 0.000 O3 #7 0.000 N1 #8 0.000 C1 #9 0.000 C2 #10 0.000 C3 #11 0.000 C4 #12 0.000 C5 #13 0.000 C6 #14 0.000 C7 #15 0.000 H71 #16 0.000 H51 #17 0.000 H61 #18 0.000 H52 #19 0.000 H53 #20 0.000 H62 #21 0.000 H72 #22 0.000 H63 #23 0.000 H73 #24 0.000 H4 #25 0.000 model DIKWID RING 1 HAS 4 SUBRINGS SUBRING 1 has 0 PI electrons PI PAIR ON SP2-N 14 PI PAIR ON SP2-N 13 SUBRING 2 has 4 PI electrons PI PAIR ON SP2-N 14 PI PAIR ON SP2-N 15 PI PAIR ON O OR S 16 SUBRING 3 has 6 PI electrons SUBRING 4 has 0 PI electrons # ty C1 #1 1 C2 #2 1 C3 #3 1 C4 #4 1 C5 #5 1 C6 #6 1 C7 #7 1 C8 #8 1 C9 #9 1 C10 #10 1 C11 #11 1 C12 #12 1 N1 #13 8 N2 #14 8 N3 #15 8 O1 #16 6 O2 #17 6 H12 #18 5 H22 #19 5 H13 #20 5 H23 #21 5 H14 #22 5 H24 #23 5 H15 #24 5 H25 #25 5 H6 #26 5 H7 #27 5 H18 #28 5 H28 #29 5 H19 #30 5 H29 #31 5 H110 #32 5 H210 #33 5 H111 #34 5 H211 #35 5 H1 #36 23 H3 #37 23 H2 #38 21 # symb C1 #1 CR C2 #2 CR C3 #3 CR C4 #4 CR C5 #5 CR C6 #6 CR C7 #7 CR C8 #8 CR C9 #9 CR C10 #10 CR C11 #11 CR C12 #12 CR N1 #13 NR N2 #14 NR N3 #15 NR O1 #16 OR O2 #17 -O- H12 #18 HC H22 #19 HC H13 #20 HC H23 #21 HC H14 #22 HC H24 #23 HC H15 #24 HC H25 #25 HC H6 #26 HC H7 #27 HC H18 #28 HC H28 #29 HC H19 #30 HC H29 #31 HC H110 #32 HC H210 #33 HC H111 #34 HC H211 #35 HC H1 #36 HNR H3 #37 HNR H2 #38 HO # char C1 #1 0.550 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.270 C7 #7 0.270 C8 #8 0.000 C9 #9 0.000 C10 #10 0.000 C11 #11 0.000 C12 #12 0.540 N1 #13 -0.900 N2 #14 -0.640 N3 #15 -0.730 O1 #16 -0.180 O2 #17 -0.300 H12 #18 0.000 H22 #19 0.000 H13 #20 0.000 H23 #21 0.000 H14 #22 0.000 H24 #23 0.000 H15 #24 0.000 H25 #25 0.000 H6 #26 0.000 H7 #27 0.000 H18 #28 0.000 H28 #29 0.000 H19 #30 0.000 H29 #31 0.000 H110 #32 0.000 H210 #33 0.000 H111 #34 0.000 H211 #35 0.000 H1 #36 0.360 H3 #37 0.360 H2 #38 0.400 # fchar C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 C10 #10 0.000 C11 #11 0.000 C12 #12 0.000 N1 #13 0.000 N2 #14 0.000 N3 #15 0.000 O1 #16 0.000 O2 #17 0.000 H12 #18 0.000 H22 #19 0.000 H13 #20 0.000 H23 #21 0.000 H14 #22 0.000 H24 #23 0.000 H15 #24 0.000 H25 #25 0.000 H6 #26 0.000 H7 #27 0.000 H18 #28 0.000 H28 #29 0.000 H19 #30 0.000 H29 #31 0.000 H110 #32 0.000 H210 #33 0.000 H111 #34 0.000 H211 #35 0.000 H1 #36 0.000 H3 #37 0.000 H2 #38 0.000 model DIKYUR RING 1 HAS 2 SUBRINGS SUBRING 1 IS A 4-MEMBERED RING SUBRING 2 has 2 PI electrons # ty CL1 #1 12 CL2 #2 12 O1 #3 7 O2 #4 7 C1 #5 20 C2 #6 3 C3 #7 20 C4 #8 2 C5 #9 2 C6 #10 1 C7 #11 20 C8 #12 3 H3 #13 5 H5 #14 5 H61 #15 5 H62 #16 5 H7 #17 5 H8 #18 5 # symb CL1 #1 CL CL2 #2 CL O1 #3 O=CR O2 #4 O=CR C1 #5 CR4R C2 #6 C=OR C3 #7 CR4R C4 #8 C=C C5 #9 C=C C6 #10 CR C7 #11 CR4R C8 #12 C=OR H3 #13 HC H5 #14 HC H61 #15 HC H62 #16 HC H7 #17 HC H8 #18 HC # char CL1 #1 -0.290 CL2 #2 -0.290 O1 #3 -0.570 O2 #4 -0.570 C1 #5 0.633 C2 #6 0.464 C3 #7 0.169 C4 #8 -0.102 C5 #9 -0.288 C6 #10 0.138 C7 #11 0.000 C8 #12 0.496 H3 #13 0.000 H5 #14 0.150 H61 #15 0.000 H62 #16 0.000 H7 #17 0.000 H8 #18 0.060 # fchar CL1 #1 0.000 CL2 #2 0.000 O1 #3 0.000 O2 #4 0.000 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000 H3 #13 0.000 H5 #14 0.000 H61 #15 0.000 H62 #16 0.000 H7 #17 0.000 H8 #18 0.000 model DILCOQ RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 4-MEMBERED RING # ty N1 #1 10 C2 #2 3 O2 #3 7 C3 #4 30 C4 #5 20 O4 #6 6 C5 #7 3 O5 #8 7 C6 #9 1 C7 #10 1 C8 #11 1 C9 #12 1 C10 #13 2 C11 #14 1 C12 #15 1 H1 #16 28 H4 #17 5 H71 #18 5 H72 #19 5 H73 #20 5 H81 #21 5 H82 #22 5 H83 #23 5 H91 #24 5 H92 #25 5 H93 #26 5 H111 #27 5 H112 #28 5 H113 #29 5 H121 #30 5 H122 #31 5 H123 #32 5 # symb N1 #1 NC=O C2 #2 C=ON O2 #3 O=CN C3 #4 CE4R C4 #5 CR4R O4 #6 OC=O C5 #7 COO O5 #8 O=CO C6 #9 CR C7 #10 CR C8 #11 CR C9 #12 CR C10 #13 C=C C11 #14 CR C12 #15 CR H1 #16 HNCO H4 #17 HC H71 #18 HC H72 #19 HC H73 #20 HC H81 #21 HC H82 #22 HC H83 #23 HC H91 #24 HC H92 #25 HC H93 #26 HC H111 #27 HC H112 #28 HC H113 #29 HC H121 #30 HC H122 #31 HC H123 #32 HC # char N1 #1 -0.655 C2 #2 0.701 O2 #3 -0.570 C3 #4 -0.240 C4 #5 0.621 O4 #6 -0.408 C5 #7 0.659 O5 #8 -0.570 C6 #9 0.061 C7 #10 0.000 C8 #11 0.000 C9 #12 0.000 C10 #13 -0.245 C11 #14 0.138 C12 #15 0.138 H1 #16 0.370 H4 #17 0.000 H71 #18 0.000 H72 #19 0.000 H73 #20 0.000 H81 #21 0.000 H82 #22 0.000 H83 #23 0.000 H91 #24 0.000 H92 #25 0.000 H93 #26 0.000 H111 #27 0.000 H112 #28 0.000 H113 #29 0.000 H121 #30 0.000 H122 #31 0.000 H123 #32 0.000 # fchar N1 #1 0.000 C2 #2 0.000 O2 #3 0.000 C3 #4 0.000 C4 #5 0.000 O4 #6 0.000 C5 #7 0.000 O5 #8 0.000 C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 C9 #12 0.000 C10 #13 0.000 C11 #14 0.000 C12 #15 0.000 H1 #16 0.000 H4 #17 0.000 H71 #18 0.000 H72 #19 0.000 H73 #20 0.000 H81 #21 0.000 H82 #22 0.000 H83 #23 0.000 H91 #24 0.000 H92 #25 0.000 H93 #26 0.000 H111 #27 0.000 H112 #28 0.000 H113 #29 0.000 H121 #30 0.000 H122 #31 0.000 H123 #32 0.000 model DIMYIH10 RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 19 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty C2 #1 63 C3 #2 64 C4 #3 64 C5 #4 63 C6 #5 37 C7 #6 37 C8 #7 37 C9 #8 37 C10 #9 37 C11 #10 37 N1 #11 45 N2 #12 45 O1 #13 32 O2 #14 32 O3 #15 32 O4 #16 32 O5 #17 32 O6 #18 32 S1 #19 44 S2 #20 18 H4 #21 5 H7 #22 5 H8 #23 5 H9 #24 5 H10 #25 5 H11 #26 5 # symb C2 #1 C5A C3 #2 C5B C4 #3 C5B C5 #4 C5A C6 #5 CB C7 #6 CB C8 #7 CB C9 #8 CB C10 #9 CB C11 #10 CB N1 #11 NO2 N2 #12 NO2 O1 #13 O2N O2 #14 O2N O3 #15 O2N O4 #16 O2N O5 #17 O2S O6 #18 O2S S1 #19 STHI S2 #20 SO2 H4 #21 HC H7 #22 HC H8 #23 HC H9 #24 HC H10 #25 HC H11 #26 HC # char C2 #1 -0.022 C3 #2 0.079 C4 #3 -0.150 C5 #4 0.120 C6 #5 -0.009 C7 #6 -0.150 C8 #7 -0.150 C9 #8 -0.150 C10 #9 -0.150 C11 #10 -0.150 N1 #11 0.961 N2 #12 0.960 O1 #13 -0.520 O2 #14 -0.520 O3 #15 -0.520 O4 #16 -0.520 O5 #17 -0.650 O6 #18 -0.650 S1 #19 -0.080 S2 #20 1.371 H4 #21 0.150 H7 #22 0.150 H8 #23 0.150 H9 #24 0.150 H10 #25 0.150 H11 #26 0.150 # fchar C2 #1 0.000 C3 #2 0.000 C4 #3 0.000 C5 #4 0.000 C6 #5 0.000 C7 #6 0.000 C8 #7 0.000 C9 #8 0.000 C10 #9 0.000 C11 #10 0.000 N1 #11 0.000 N2 #12 0.000 O1 #13 0.000 O2 #14 0.000 O3 #15 0.000 O4 #16 0.000 O5 #17 0.000 O6 #18 0.000 S1 #19 0.000 S2 #20 0.000 H4 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000 H10 #25 0.000 H11 #26 0.000 model DIPDAH10 RING 1 HAS 3 SUBRINGS PI PAIR ON O OR S 2 PI PAIR ON SP2-N 6 SUBRING 1 has 4 PI electrons PI PAIR ON O OR S 3 SUBRING 2 has 2 PI electrons PI PAIR ON SP2-N 6 SUBRING 3 has 6 PI electrons # ty O41 #1 7 O21 #2 6 O11 #3 6 O31 #4 6 O51 #5 6 N11 #6 40 N31 #7 9 C11 #8 1 C21 #9 3 C41 #10 3 C51 #11 2 C61 #12 2 C12 #13 1 C22 #14 1 C32 #15 1 C42 #16 1 C52 #17 1 H11 #18 5 H21 #19 5 H31 #20 5 H51 #21 5 H12 #22 5 H22 #23 5 H32 #24 5 H42 #25 5 H52 #26 5 H520 #27 5 H322 #28 21 H522 #29 21 # symb O41 #1 O=CN O21 #2 OC=N O11 #3 OR O31 #4 OR O51 #5 OR N11 #6 NC=N N31 #7 N=C C11 #8 CR C21 #9 C=N C41 #10 C=ON C51 #11 C=C C61 #12 C=C C12 #13 CR C22 #14 CR C32 #15 CR C42 #16 CR C52 #17 CR H11 #18 HC H21 #19 HC H31 #20 HC H51 #21 HC H12 #22 HC H22 #23 HC H32 #24 HC H42 #25 HC H52 #26 HC H520 #27 HC H322 #28 HOR H522 #29 HOR # char O41 #1 -0.570 O21 #2 -0.430 O11 #3 -0.560 O31 #4 -0.680 O51 #5 -0.680 N11 #6 -0.519 N31 #7 -0.661 C11 #8 0.138 C21 #9 0.650 C41 #10 0.767 C51 #11 -0.136 C61 #12 -0.038 C12 #13 0.649 C22 #14 0.280 C32 #15 0.280 C42 #16 0.280 C52 #17 0.280 H11 #18 0.000 H21 #19 0.000 H31 #20 0.000 H51 #21 0.150 H12 #22 0.000 H22 #23 0.000 H32 #24 0.000 H42 #25 0.000 H52 #26 0.000 H520 #27 0.000 H322 #28 0.400 H522 #29 0.400 # fchar O41 #1 0.000 O21 #2 0.000 O11 #3 0.000 O31 #4 0.000 O51 #5 0.000 N11 #6 0.000 N31 #7 0.000 C11 #8 0.000 C21 #9 0.000 C41 #10 0.000 C51 #11 0.000 C61 #12 0.000 C12 #13 0.000 C22 #14 0.000 C32 #15 0.000 C42 #16 0.000 C52 #17 0.000 H11 #18 0.000 H21 #19 0.000 H31 #20 0.000 H51 #21 0.000 H12 #22 0.000 H22 #23 0.000 H32 #24 0.000 H42 #25 0.000 H52 #26 0.000 H520 #27 0.000 H322 #28 0.000 H522 #29 0.000 model DIPDIP10 RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 1 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty N7 #1 81 N8 #2 81 N9 #3 56 N10 #4 34 C13 #5 80 C14 #6 78 C15 #7 78 C16 #8 1 C17 #9 1 H5 #10 36 H6 #11 36 H7 #12 36 H8 #13 36 H9 #14 5 H10 #15 5 H11 #16 5 H14 #17 36 H15 #18 36 H16 #19 36 H17 #20 5 H18 #21 5 # symb N7 #1 NIM+ N8 #2 NIM+ N9 #3 NGD+ N10 #4 NR+ C13 #5 CIM+ C14 #6 C5 C15 #7 C5 C16 #8 CR C17 #9 CR H5 #10 HIM+ H6 #11 HIM+ H7 #12 HGD+ H8 #13 HGD+ H9 #14 HC H10 #15 HC H11 #16 HC H14 #17 HNR+ H15 #18 HNR+ H16 #19 HNR+ H17 #20 HC H18 #21 HC # char N7 #1 -0.867 N8 #2 -0.867 N9 #3 -0.837 N10 #4 -0.853 C13 #5 1.070 C14 #6 0.200 C15 #7 0.182 C16 #8 0.168 C17 #9 0.503 H5 #10 0.450 H6 #11 0.450 H7 #12 0.450 H8 #13 0.450 H9 #14 0.150 H10 #15 0.000 H11 #16 0.000 H14 #17 0.450 H15 #18 0.450 H16 #19 0.450 H17 #20 0.000 H18 #21 0.000 # fchar N7 #1 0.333 N8 #2 0.333 N9 #3 0.333 N10 #4 1.000 C13 #5 0.000 C14 #6 0.000 C15 #7 0.000 C16 #8 0.000 C17 #9 0.000 H5 #10 0.000 H6 #11 0.000 H7 #12 0.000 H8 #13 0.000 H9 #14 0.000 H10 #15 0.000 H11 #16 0.000 H14 #17 0.000 H15 #18 0.000 H16 #19 0.000 H17 #20 0.000 H18 #21 0.000 model DIRMIA # ty S1 #1 18 O1 #2 32 O2 #3 32 O3 #4 6 N1 #5 43 C1 #6 1 H1 #7 28 H2 #8 5 H3 #9 5 H4 #10 5 H5 #11 21 # symb S1 #1 SO2N O1 #2 O2S O2 #3 O2S O3 #4 -O- N1 #5 NSO2 C1 #6 CR H1 #7 HNSO H2 #8 HC H3 #9 HC H4 #10 HC H5 #11 HO # char S1 #1 1.333 O1 #2 -0.650 O2 #3 -0.650 O3 #4 -0.317 N1 #5 -0.641 C1 #6 0.105 H1 #7 0.420 H2 #8 0.000 H3 #9 0.000 H4 #10 0.000 H5 #11 0.400 # fchar S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 O3 #4 0.000 N1 #5 0.000 C1 #6 0.000 H1 #7 0.000 H2 #8 0.000 H3 #9 0.000 H4 #10 0.000 H5 #11 0.000 model DISHES RING 1 HAS 2 SUBRINGS SUBRING 1 has 4 PI electrons SUBRING 2 has 4 PI electrons # ty O1 #1 7 N1 #2 9 C1 #3 3 C2 #4 2 C3 #5 2 C4 #6 3 C5 #7 2 C6 #8 2 C7 #9 2 C8 #10 2 C9 #11 1 C10 #12 1 C11 #13 1 C12 #14 1 H2 #15 5 H3 #16 5 H5 #17 5 H8 #18 5 H111 #19 5 H211 #20 5 H311 #21 5 H110 #22 5 H210 #23 5 H310 #24 5 H112 #25 5 H212 #26 5 H312 #27 5 # symb O1 #1 O=CR N1 #2 N=C C1 #3 C=N C2 #4 C=C C3 #5 C=C C4 #6 C=OR C5 #7 C=C C6 #8 C=C C7 #9 C=C C8 #10 C=C C9 #11 CR C10 #12 CR C11 #13 CR C12 #14 CR H2 #15 HC H3 #16 HC H5 #17 HC H8 #18 HC H111 #19 HC H211 #20 HC H311 #21 HC H110 #22 HC H210 #23 HC H310 #24 HC H112 #25 HC H212 #26 HC H312 #27 HC # char O1 #1 -0.570 N1 #2 -0.696 C1 #3 0.421 C2 #4 -0.136 C3 #5 -0.136 C4 #6 0.541 C5 #7 -0.136 C6 #8 0.014 C7 #9 -0.138 C8 #10 -0.288 C9 #11 0.384 C10 #12 0.138 C11 #13 0.000 C12 #14 0.000 H2 #15 0.150 H3 #16 0.150 H5 #17 0.150 H8 #18 0.150 H111 #19 0.000 H211 #20 0.000 H311 #21 0.000 H110 #22 0.000 H210 #23 0.000 H310 #24 0.000 H112 #25 0.000 H212 #26 0.000 H312 #27 0.000 # fchar O1 #1 0.000 N1 #2 0.000 C1 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000 C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 C10 #12 0.000 C11 #13 0.000 C12 #14 0.000 H2 #15 0.000 H3 #16 0.000 H5 #17 0.000 H8 #18 0.000 H111 #19 0.000 H211 #20 0.000 H311 #21 0.000 H110 #22 0.000 H210 #23 0.000 H310 #24 0.000 H112 #25 0.000 H212 #26 0.000 H312 #27 0.000 model DISJOE # ty CL1 #1 12 O1 #2 32 O2 #3 32 O3 #4 35 O4 #5 6 N1 #6 45 C1 #7 2 C2 #8 2 C3 #9 1 C4 #10 1 H3 #11 5 H4 #12 5 H5 #13 5 H3F #14 5 H4F #15 5 # symb CL1 #1 CL O1 #2 O2N O2 #3 O2N O3 #4 OM2 O4 #5 OC=C N1 #6 NO2 C1 #7 C=C C2 #8 C=C C3 #9 CR C4 #10 CR H3 #11 HC H4 #12 HC H5 #13 HC H3F #14 HC H4F #15 HC # char CL1 #1 -0.140 O1 #2 -0.520 O2 #3 -0.520 O3 #4 -0.850 O4 #5 -0.357 N1 #6 0.836 C1 #7 0.344 C2 #8 -0.073 C3 #9 0.280 C4 #10 0.000 H3 #11 0.000 H4 #12 0.000 H5 #13 0.000 H3F #14 0.000 H4F #15 0.000 # fchar CL1 #1 0.000 O1 #2 0.000 O2 #3 0.000 O3 #4 -1.000 O4 #5 0.000 N1 #6 0.000 C1 #7 0.000 C2 #8 0.000 C3 #9 0.000 C4 #10 0.000 H3 #11 0.000 H4 #12 0.000 H5 #13 0.000 H3F #14 0.000 H4F #15 0.000 model DITRAZ # ty S1 #1 15 C1 #2 57 N1 #3 55 N2 #4 55 N3 #5 8 C2 #6 1 H1 #7 36 H2 #8 36 H33 #9 36 H4 #10 23 H5 #11 23 H6 #12 5 H7 #13 5 H8 #14 5 # symb S1 #1 S C1 #2 CNN+ N1 #3 NCN+ N2 #4 NCN+ N3 #5 NR C2 #6 CR H1 #7 HNN+ H2 #8 HNN+ H33 #9 HNN+ H4 #10 HNR H5 #11 HNR H6 #12 HC H7 #13 HC H8 #14 HC # char S1 #1 -0.361 C1 #2 0.840 N1 #3 -0.754 N2 #4 -0.527 N3 #5 -0.497 C2 #6 0.230 H1 #7 0.450 H2 #8 0.450 H33 #9 0.450 H4 #10 0.360 H5 #11 0.360 H6 #12 0.000 H7 #13 0.000 H8 #14 0.000 # fchar S1 #1 0.000 C1 #2 0.000 N1 #3 0.500 N2 #4 0.500 N3 #5 0.000 C2 #6 0.000 H1 #7 0.000 H2 #8 0.000 H33 #9 0.000 H4 #10 0.000 H5 #11 0.000 H6 #12 0.000 H7 #13 0.000 H8 #14 0.000 model DITYAG10 RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 IS A 4-MEMBERED RING # ty CL1 #1 12 O1 #2 7 C1 #3 37 C2 #4 37 C3 #5 37 C4 #6 37 C5 #7 37 C6 #8 37 C7 #9 3 C8 #10 1 C9 #11 20 C10 #12 20 C11 #13 20 C12 #14 20 H2 #15 5 H3 #16 5 H5 #17 5 H6 #18 5 H81 #19 5 H82 #20 5 H9 #21 5 H101 #22 5 H102 #23 5 H111 #24 5 H112 #25 5 H121 #26 5 H122 #27 5 # symb CL1 #1 CL O1 #2 O=CR C1 #3 CB C2 #4 CB C3 #5 CB C4 #6 CB C5 #7 CB C6 #8 CB C7 #9 C=OR C8 #10 CR C9 #11 CR4R C10 #12 CR4R C11 #13 CR4R C12 #14 CR4R H2 #15 HC H3 #16 HC H5 #17 HC H6 #18 HC H81 #19 HC H82 #20 HC H9 #21 HC H101 #22 HC H102 #23 HC H111 #24 HC H112 #25 HC H121 #26 HC H122 #27 HC # char CL1 #1 -0.177 O1 #2 -0.570 C1 #3 0.086 C2 #4 -0.150 C3 #5 -0.150 C4 #6 0.177 C5 #7 -0.150 C6 #8 -0.150 C7 #9 0.423 C8 #10 0.061 C9 #11 0.000 C10 #12 0.000 C11 #13 0.000 C12 #14 0.000 H2 #15 0.150 H3 #16 0.150 H5 #17 0.150 H6 #18 0.150 H81 #19 0.000 H82 #20 0.000 H9 #21 0.000 H101 #22 0.000 H102 #23 0.000 H111 #24 0.000 H112 #25 0.000 H121 #26 0.000 H122 #27 0.000 # fchar CL1 #1 0.000 O1 #2 0.000 C1 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000 C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 C10 #12 0.000 C11 #13 0.000 C12 #14 0.000 H2 #15 0.000 H3 #16 0.000 H5 #17 0.000 H6 #18 0.000 H81 #19 0.000 H82 #20 0.000 H9 #21 0.000 H101 #22 0.000 H102 #23 0.000 H111 #24 0.000 H112 #25 0.000 H121 #26 0.000 H122 #27 0.000 model DIVJUN RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 10 SUBRING 1 has 4 PI electrons # ty C2 #1 3 C3 #2 57 C5 #3 1 C6 #4 1 C10 #5 1 N4 #6 55 N7 #7 9 N9 #8 55 O8 #9 6 S1 #10 15 H4 #11 36 H8 #12 21 H9 #13 36 H31 #14 5 H52 #15 5 H61 #16 5 H62 #17 5 H101 #18 5 H102 #19 5 H103 #20 5 # symb C2 #1 C=N C3 #2 CNN+ C5 #3 CR C6 #4 CR C10 #5 CR N4 #6 NCN+ N7 #7 N=C N9 #8 NCN+ O8 #9 -O- S1 #10 S H4 #11 HNN+ H8 #12 HO H9 #13 HNN+ H31 #14 HC H52 #15 HC H61 #16 HC H62 #17 HC H101 #18 HC H102 #19 HC H103 #20 HC # char C2 #1 0.601 C3 #2 0.699 C5 #3 0.489 C6 #4 0.230 C10 #5 0.489 N4 #6 -0.794 N7 #7 -0.513 N9 #8 -0.794 O8 #9 -0.337 S1 #10 -0.371 H4 #11 0.450 H8 #12 0.400 H9 #13 0.450 H31 #14 0.000 H52 #15 0.000 H61 #16 0.000 H62 #17 0.000 H101 #18 0.000 H102 #19 0.000 H103 #20 0.000 # fchar C2 #1 0.000 C3 #2 0.000 C5 #3 0.000 C6 #4 0.000 C10 #5 0.000 N4 #6 0.500 N7 #7 0.000 N9 #8 0.500 O8 #9 0.000 S1 #10 0.000 H4 #11 0.000 H8 #12 0.000 H9 #13 0.000 H31 #14 0.000 H52 #15 0.000 H61 #16 0.000 H62 #17 0.000 H101 #18 0.000 H102 #19 0.000 H103 #20 0.000 model DIVTUX RING 1 HAS 3 SUBRINGS SUBRING 3 IS A 4-MEMBERED RING PI PAIR ON O OR S 2 SUBRING 1 has 2 PI electrons SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC # ty O1 #1 6 O2 #2 6 C1 #3 37 C2 #4 37 C3 #5 37 C4 #6 37 C5 #7 37 C6 #8 37 C7 #9 1 C8 #10 20 C9 #11 20 C10 #12 20 C11 #13 20 H2 #14 5 H3 #15 5 H4 #16 5 H5 #17 5 H7 #18 5 H8 #19 5 H91 #20 5 H92 #21 5 H101 #22 5 H102 #23 5 H11 #24 5 H1 #25 21 # symb O1 #1 OR O2 #2 OC=C C1 #3 CB C2 #4 CB C3 #5 CB C4 #6 CB C5 #7 CB C6 #8 CB C7 #9 CR C8 #10 CR4R C9 #11 CR4R C10 #12 CR4R C11 #13 CR4R H2 #14 HC H3 #15 HC H4 #16 HC H5 #17 HC H7 #18 HC H8 #19 HC H91 #20 HC H92 #21 HC H101 #22 HC H102 #23 HC H11 #24 HC H1 #25 HOR # char O1 #1 -0.680 O2 #2 -0.340 C1 #3 0.083 C2 #4 -0.150 C3 #5 -0.150 C4 #6 -0.150 C5 #7 -0.150 C6 #8 -0.143 C7 #9 0.423 C8 #10 0.000 C9 #11 0.000 C10 #12 0.000 C11 #13 0.258 H2 #14 0.150 H3 #15 0.150 H4 #16 0.150 H5 #17 0.150 H7 #18 0.000 H8 #19 0.000 H91 #20 0.000 H92 #21 0.000 H101 #22 0.000 H102 #23 0.000 H11 #24 0.000 H1 #25 0.400 # fchar O1 #1 0.000 O2 #2 0.000 C1 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000 C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 C10 #12 0.000 C11 #13 0.000 H2 #14 0.000 H3 #15 0.000 H4 #16 0.000 H5 #17 0.000 H7 #18 0.000 H8 #19 0.000 H91 #20 0.000 H92 #21 0.000 H101 #22 0.000 H102 #23 0.000 H11 #24 0.000 H1 #25 0.000 model DIVVEJ # ty O1 #1 7 C1 #2 3 C2 #3 57 N1 #4 10 N2 #5 56 N3 #6 56 N4 #7 56 H1 #8 28 H2 #9 28 H3 #10 36 H4 #11 36 H5 #12 36 H7 #13 36 H8 #14 36 # symb O1 #1 O=CN C1 #2 CONN C2 #3 CGD+ N1 #4 NC=O N2 #5 NGD+ N3 #6 NGD+ N4 #7 NGD+ H1 #8 HNCO H2 #9 HNCO H3 #10 HGD+ H4 #11 HGD+ H5 #12 HGD+ H7 #13 HGD+ H8 #14 HGD+ # char O1 #1 -0.570 C1 #2 0.973 C2 #3 1.200 N1 #4 -0.800 N2 #5 -0.860 N3 #6 -0.967 N4 #7 -0.967 H1 #8 0.370 H2 #9 0.370 H3 #10 0.450 H4 #11 0.450 H5 #12 0.450 H7 #13 0.450 H8 #14 0.450 # fchar O1 #1 0.000 C1 #2 0.000 C2 #3 0.000 N1 #4 0.000 N2 #5 0.333 N3 #6 0.333 N4 #7 0.333 H1 #8 0.000 H2 #9 0.000 H3 #10 0.000 H4 #11 0.000 H5 #12 0.000 H7 #13 0.000 H8 #14 0.000 model DIVWEK RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 4 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 3 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty O1 #1 6 C2 #2 2 C3 #3 3 C4 #4 2 C5 #5 2 C20 #6 2 C21 #7 37 C22 #8 37 C23 #9 37 C24 #10 37 C25 #11 37 C26 #12 37 O30 #13 7 C41 #14 37 C42 #15 37 C43 #16 37 C44 #17 37 C45 #18 37 C46 #19 37 C50 #20 3 O51 #21 7 O52 #22 6 H52 #23 24 H23 #24 5 H25 #25 5 H42 #26 5 H26 #27 5 H20 #28 5 H22 #29 5 H46 #30 5 H44 #31 5 H24 #32 5 H45 #33 5 H43 #34 5 # symb O1 #1 OC=C C2 #2 C=C C3 #3 C=OR C4 #4 C=C C5 #5 C=C C20 #6 C=C C21 #7 CB C22 #8 CB C23 #9 CB C24 #10 CB C25 #11 CB C26 #12 CB O30 #13 O=CR C41 #14 CB C42 #15 CB C43 #16 CB C44 #17 CB C45 #18 CB C46 #19 CB C50 #20 COO O51 #21 O=CO O52 #22 OC=O H52 #23 HOCO H23 #24 HC H25 #25 HC H42 #26 HC H26 #27 HC H20 #28 HC H22 #29 HC H46 #30 HC H44 #31 HC H24 #32 HC H45 #33 HC H43 #34 HC # char O1 #1 -0.153 C2 #2 0.091 C3 #3 0.541 C4 #4 -0.014 C5 #5 0.091 C20 #6 -0.178 C21 #7 0.028 C22 #8 -0.150 C23 #9 -0.150 C24 #10 -0.150 C25 #11 -0.150 C26 #12 -0.150 O30 #13 -0.570 C41 #14 0.028 C42 #15 -0.150 C43 #16 -0.150 C44 #17 -0.150 C45 #18 -0.150 C46 #19 -0.150 C50 #20 0.706 O51 #21 -0.570 O52 #22 -0.650 H52 #23 0.500 H23 #24 0.150 H25 #25 0.150 H42 #26 0.150 H26 #27 0.150 H20 #28 0.150 H22 #29 0.150 H46 #30 0.150 H44 #31 0.150 H24 #32 0.150 H45 #33 0.150 H43 #34 0.150 # fchar O1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C20 #6 0.000 C21 #7 0.000 C22 #8 0.000 C23 #9 0.000 C24 #10 0.000 C25 #11 0.000 C26 #12 0.000 O30 #13 0.000 C41 #14 0.000 C42 #15 0.000 C43 #16 0.000 C44 #17 0.000 C45 #18 0.000 C46 #19 0.000 C50 #20 0.000 O51 #21 0.000 O52 #22 0.000 H52 #23 0.000 H23 #24 0.000 H25 #25 0.000 H42 #26 0.000 H26 #27 0.000 H20 #28 0.000 H22 #29 0.000 H46 #30 0.000 H44 #31 0.000 H24 #32 0.000 H45 #33 0.000 H43 #34 0.000 model DIWCOB # ty C1 #1 57 N1 #2 56 N2 #3 8 N3 #4 56 N4 #5 8 N5 #6 56 N6 #7 8 H2 #8 36 H3 #9 23 H4 #10 23 H5 #11 36 H6 #12 23 H7 #13 23 H8 #14 36 H9 #15 23 H10 #16 23 # symb C1 #1 CGD+ N1 #2 NGD+ N2 #3 NR N3 #4 NGD+ N4 #5 NR N5 #6 NGD+ N6 #7 NR H2 #8 HGD+ H3 #9 HNR H4 #10 HNR H5 #11 HGD+ H6 #12 HNR H7 #13 HNR H8 #14 HGD+ H9 #15 HNR H10 #16 HNR # char C1 #1 1.200 N1 #2 -0.702 N2 #3 -0.535 N3 #4 -0.702 N4 #5 -0.535 N5 #6 -0.702 N6 #7 -0.535 H2 #8 0.450 H3 #9 0.360 H4 #10 0.360 H5 #11 0.450 H6 #12 0.360 H7 #13 0.360 H8 #14 0.450 H9 #15 0.360 H10 #16 0.360 # fchar C1 #1 0.000 N1 #2 0.333 N2 #3 0.000 N3 #4 0.333 N4 #5 0.000 N5 #6 0.333 N6 #7 0.000 H2 #8 0.000 H3 #9 0.000 H4 #10 0.000 H5 #11 0.000 H6 #12 0.000 H7 #13 0.000 H8 #14 0.000 H9 #15 0.000 H10 #16 0.000 model DIXJEZ RING 1 HAS 2 SUBRINGS SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 10 SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 2 IS AROMATIC # ty N1 #1 38 C2 #2 37 N3 #3 58 C4 #4 63 C5 #5 64 C6 #6 37 N6 #7 40 N7 #8 66 C8 #9 63 N9 #10 39 C10 #11 1 C11 #12 1 H2 #13 5 H3 #14 36 H8 #15 5 H9 #16 23 H101 #17 5 H102 #18 5 H103 #19 5 H111 #20 5 H112 #21 5 H113 #22 5 # symb N1 #1 NPYD C2 #2 CB N3 #3 NPD+ C4 #4 C5A C5 #5 C5B C6 #6 CB N6 #7 NC=N N7 #8 N5B C8 #9 C5A N9 #10 NPYL C10 #11 CR C11 #12 CR H2 #13 HC H3 #14 HPD+ H8 #15 HC H9 #16 HPYL H101 #17 HC H102 #18 HC H103 #19 HC H111 #20 HC H112 #21 HC H113 #22 HC # char N1 #1 -0.620 C2 #2 0.521 N3 #3 -0.126 C4 #4 0.156 C5 #5 0.227 C6 #6 0.410 N6 #7 -0.838 N7 #8 -0.565 C8 #9 0.037 N9 #10 0.033 C10 #11 0.369 C11 #12 0.369 H2 #13 0.150 H3 #14 0.457 H8 #15 0.150 H9 #16 0.270 H101 #17 0.000 H102 #18 0.000 H103 #19 0.000 H111 #20 0.000 H112 #21 0.000 H113 #22 0.000 # fchar N1 #1 0.000 C2 #2 0.000 N3 #3 1.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 N6 #7 0.000 N7 #8 0.000 C8 #9 0.000 N9 #10 0.000 C10 #11 0.000 C11 #12 0.000 H2 #13 0.000 H3 #14 0.000 H8 #15 0.000 H9 #16 0.000 H101 #17 0.000 H102 #18 0.000 H103 #19 0.000 H111 #20 0.000 H112 #21 0.000 H113 #22 0.000 model DIYDIY RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty C1 #1 37 C2 #2 37 C3 #3 37 C4 #4 37 C5 #5 37 C6 #6 37 O7 #7 6 C8 #8 1 C9 #9 3 O10 #10 7 O11 #11 6 C21 #12 3 O21 #13 7 H3 #14 5 H4 #15 5 H5 #16 5 H6 #17 5 H81 #18 5 H82 #19 5 H21 #20 5 H11 #21 24 # symb C1 #1 CB C2 #2 CB C3 #3 CB C4 #4 CB C5 #5 CB C6 #6 CB O7 #7 OC=C C8 #8 CR C9 #9 COO O10 #10 O=CO O11 #11 OC=O C21 #12 C=OR O21 #13 O=CR H3 #14 HC H4 #15 HC H5 #16 HC H6 #17 HC H81 #18 HC H82 #19 HC H21 #20 HC H11 #21 HOCO # char C1 #1 0.083 C2 #2 0.086 C3 #3 -0.150 C4 #4 -0.150 C5 #5 -0.150 C6 #6 -0.150 O7 #7 -0.363 C8 #8 0.341 C9 #9 0.659 O10 #10 -0.570 O11 #11 -0.650 C21 #12 0.424 O21 #13 -0.570 H3 #14 0.150 H4 #15 0.150 H5 #16 0.150 H6 #17 0.150 H81 #18 0.000 H82 #19 0.000 H21 #20 0.060 H11 #21 0.500 # fchar C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 O7 #7 0.000 C8 #8 0.000 C9 #9 0.000 O10 #10 0.000 O11 #11 0.000 C21 #12 0.000 O21 #13 0.000 H3 #14 0.000 H4 #15 0.000 H5 #16 0.000 H6 #17 0.000 H81 #18 0.000 H82 #19 0.000 H21 #20 0.000 H11 #21 0.000 model DIYPOQ RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 1 SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 8 SUBRING 2 has 4 PI electrons # ty N1 #1 56 C2 #2 57 N3 #3 56 C4 #4 3 N5 #5 34 C6 #6 1 C7 #7 1 N8 #8 40 C9 #9 2 C10 #10 2 N11 #11 56 O12 #12 7 C13 #13 1 O14 #14 6 C15 #15 1 O16 #16 6 C17 #17 1 H1 #18 36 H3 #19 36 H51 #20 36 H52 #21 36 H6 #22 5 H71 #23 5 H72 #24 5 H8 #25 28 H111 #26 36 H112 #27 36 H13 #28 5 H14 #29 21 H15 #30 5 H16 #31 21 H171 #32 5 H172 #33 5 H173 #34 5 # symb N1 #1 NGD+ C2 #2 CGD+ N3 #3 NGD+ C4 #4 C=ON N5 #5 NR+ C6 #6 CR C7 #7 CR N8 #8 NC=C C9 #9 C=C C10 #10 C=C N11 #11 NGD+ O12 #12 O=CN C13 #13 CR O14 #14 OR C15 #15 CR O16 #16 OR C17 #17 CR H1 #18 HGD+ H3 #19 HGD+ H51 #20 HNR+ H52 #21 HNR+ H6 #22 HC H71 #23 HC H72 #24 HC H8 #25 HNCC H111 #26 HGD+ H112 #27 HGD+ H13 #28 HC H14 #29 HOR H15 #30 HC H16 #31 HOR H171 #32 HC H172 #33 HC H173 #34 HC # char N1 #1 -0.820 C2 #2 1.200 N3 #3 -0.860 C4 #4 0.899 N5 #5 -0.759 C6 #6 0.503 C7 #7 0.369 N8 #8 -0.869 C9 #9 0.370 C10 #10 0.403 N11 #11 -0.967 O12 #12 -0.570 C13 #13 0.280 O14 #14 -0.680 C15 #15 0.280 O16 #16 -0.680 C17 #17 0.000 H1 #18 0.450 H3 #19 0.450 H51 #20 0.450 H52 #21 0.450 H6 #22 0.000 H71 #23 0.000 H72 #24 0.000 H8 #25 0.400 H111 #26 0.450 H112 #27 0.450 H13 #28 0.000 H14 #29 0.400 H15 #30 0.000 H16 #31 0.400 H171 #32 0.000 H172 #33 0.000 H173 #34 0.000 # fchar N1 #1 0.333 C2 #2 0.000 N3 #3 0.333 C4 #4 0.000 N5 #5 1.000 C6 #6 0.000 C7 #7 0.000 N8 #8 0.000 C9 #9 0.000 C10 #10 0.000 N11 #11 0.333 O12 #12 0.000 C13 #13 0.000 O14 #14 0.000 C15 #15 0.000 O16 #16 0.000 C17 #17 0.000 H1 #18 0.000 H3 #19 0.000 H51 #20 0.000 H52 #21 0.000 H6 #22 0.000 H71 #23 0.000 H72 #24 0.000 H8 #25 0.000 H111 #26 0.000 H112 #27 0.000 H13 #28 0.000 H14 #29 0.000 H15 #30 0.000 H16 #31 0.000 H171 #32 0.000 H172 #33 0.000 H173 #34 0.000 model DIYPUW RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING RING 2 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING # ty O1 #1 7 C1 #2 3 N1 #3 10 C2 #4 22 C3 #5 22 H21 #6 5 H22 #7 5 H31 #8 5 H32 #9 5 N1B #10 10 C2B #11 22 C3B #12 22 H21B #13 5 H22B #14 5 H31B #15 5 H32B #16 5 # symb O1 #1 O=CN C1 #2 CONN N1 #3 NC=O C2 #4 CR3R C3 #5 CR3R H21 #6 HC H22 #7 HC H31 #8 HC H32 #9 HC N1B #10 NC=O C2B #11 CR3R C3B #12 CR3R H21B #13 HC H22B #14 HC H31B #15 HC H32B #16 HC # char O1 #1 -0.570 C1 #2 0.690 N1 #3 -0.358 C2 #4 -0.051 C3 #5 -0.051 H21 #6 0.100 H22 #7 0.100 H31 #8 0.100 H32 #9 0.100 N1B #10 -0.358 C2B #11 -0.051 C3B #12 -0.051 H21B #13 0.100 H22B #14 0.100 H31B #15 0.100 H32B #16 0.100 # fchar O1 #1 0.000 C1 #2 0.000 N1 #3 0.000 C2 #4 0.000 C3 #5 0.000 H21 #6 0.000 H22 #7 0.000 H31 #8 0.000 H32 #9 0.000 N1B #10 0.000 C2B #11 0.000 C3B #12 0.000 H21B #13 0.000 H22B #14 0.000 H31B #15 0.000 H32B #16 0.000 model DIZPUX RING 1 HAS 2 SUBRINGS SUBRING 1 has 0 PI electrons # ty O1 #1 7 N1 #2 34 C1 #3 1 C2 #4 1 C3 #5 1 C4 #6 1 C5 #7 1 C6 #8 1 C7 #9 2 C8 #10 2 C9 #11 3 C10 #12 1 H11 #13 36 H12 #14 36 H1 #15 5 H21 #16 5 H22 #17 5 H31 #18 5 H32 #19 5 H4 #20 5 H51 #21 5 H52 #22 5 H61 #23 5 H62 #24 5 H7 #25 5 H101 #26 5 H102 #27 5 H103 #28 5 # symb O1 #1 O=CR N1 #2 NR+ C1 #3 CR C2 #4 CR C3 #5 CR C4 #6 CR C5 #7 CR C6 #8 CR C7 #9 C=C C8 #10 C=C C9 #11 C=OR C10 #12 CR H11 #13 HNR+ H12 #14 HNR+ H1 #15 HC H21 #16 HC H22 #17 HC H31 #18 HC H32 #19 HC H4 #20 HC H51 #21 HC H52 #22 HC H61 #23 HC H62 #24 HC H7 #25 HC H101 #26 HC H102 #27 HC H103 #28 HC # char O1 #1 -0.570 N1 #2 -0.906 C1 #3 0.641 C2 #4 0.000 C3 #5 0.000 C4 #6 0.503 C5 #7 0.000 C6 #8 0.138 C7 #9 -0.288 C8 #10 -0.124 C9 #11 0.495 C10 #12 0.061 H11 #13 0.450 H12 #14 0.450 H1 #15 0.000 H21 #16 0.000 H22 #17 0.000 H31 #18 0.000 H32 #19 0.000 H4 #20 0.000 H51 #21 0.000 H52 #22 0.000 H61 #23 0.000 H62 #24 0.000 H7 #25 0.150 H101 #26 0.000 H102 #27 0.000 H103 #28 0.000 # fchar O1 #1 0.000 N1 #2 1.000 C1 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000 C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 C10 #12 0.000 H11 #13 0.000 H12 #14 0.000 H1 #15 0.000 H21 #16 0.000 H22 #17 0.000 H31 #18 0.000 H32 #19 0.000 H4 #20 0.000 H51 #21 0.000 H52 #22 0.000 H61 #23 0.000 H62 #24 0.000 H7 #25 0.000 H101 #26 0.000 H102 #27 0.000 H103 #28 0.000 model DMEOXA01 # ty C1 #1 3 C2 #2 1 O1 #3 7 O2 #4 6 H1 #5 5 H2 #6 5 H3 #7 5 C1B #8 3 O1B #9 7 O2B #10 6 C2B #11 1 H1B #12 5 H2B #13 5 H3B #14 5 # symb C1 #1 COO C2 #2 CR O1 #3 O=CO O2 #4 OC=O H1 #5 HC H2 #6 HC H3 #7 HC C1B #8 COO O1B #9 O=CO O2B #10 OC=O C2B #11 CR H1B #12 HC H2B #13 HC H3B #14 HC # char C1 #1 0.720 C2 #2 0.280 O1 #3 -0.570 O2 #4 -0.430 H1 #5 0.000 H2 #6 0.000 H3 #7 0.000 C1B #8 0.720 O1B #9 -0.570 O2B #10 -0.430 C2B #11 0.280 H1B #12 0.000 H2B #13 0.000 H3B #14 0.000 # fchar C1 #1 0.000 C2 #2 0.000 O1 #3 0.000 O2 #4 0.000 H1 #5 0.000 H2 #6 0.000 H3 #7 0.000 C1B #8 0.000 O1B #9 0.000 O2B #10 0.000 C2B #11 0.000 H1B #12 0.000 H2B #13 0.000 H3B #14 0.000 model DOCCIH RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty S1 #1 72 S2 #2 72 C1 #3 41 C2 #4 37 C3 #5 37 C4 #6 37 H1 #7 5 H2 #8 5 C4B #9 37 C3B #10 37 C2B #11 37 H2B #12 5 H1B #13 5 C1B #14 41 S1B #15 72 S2B #16 72 # symb S1 #1 S2CM S2 #2 S2CM C1 #3 CS2M C2 #4 CB C3 #5 CB C4 #6 CB H1 #7 HC H2 #8 HC C4B #9 CB C3B #10 CB C2B #11 CB H2B #12 HC H1B #13 HC C1B #14 CS2M S1B #15 S2CM S2B #16 S2CM # char S1 #1 -0.750 S2 #2 -0.750 C1 #3 0.679 C2 #4 -0.179 C3 #5 -0.150 C4 #6 -0.150 H1 #7 0.150 H2 #8 0.150 C4B #9 -0.150 C3B #10 -0.150 C2B #11 -0.179 H2B #12 0.150 H1B #13 0.150 C1B #14 0.679 S1B #15 -0.750 S2B #16 -0.750 # fchar S1 #1 -0.500 S2 #2 -0.500 C1 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 H1 #7 0.000 H2 #8 0.000 C4B #9 0.000 C3B #10 0.000 C2B #11 0.000 H2B #12 0.000 H1B #13 0.000 C1B #14 0.000 S1B #15 -0.500 S2B #16 -0.500 model DOCFIK RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 5 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS PI PAIR ON O OR S 15 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty S10 #1 15 N1 #2 9 C1 #3 3 CL1 #4 12 S1 #5 44 N2 #6 65 C3 #7 64 N4 #8 66 C5 #9 63 C6 #10 4 N7 #11 42 N1_ #12 9 C1_ #13 3 CL1_ #14 12 S1_ #15 44 N2_ #16 65 C3_ #17 64 N4_ #18 66 C5_ #19 63 C6_ #20 4 N7_ #21 42 # symb S10 #1 S N1 #2 N=C C1 #3 C=N CL1 #4 CL S1 #5 STHI N2 #6 N5A C3 #7 C5B N4 #8 N5B C5 #9 C5A C6 #10 CSP N7 #11 NSP N1_ #12 N=C C1_ #13 C=N CL1_ #14 CL S1_ #15 STHI N2_ #16 N5A C3_ #17 C5B N4_ #18 N5B C5_ #19 C5A C6_ #20 CSP N7_ #21 NSP # char S10 #1 0.140 N1 #2 -0.520 C1 #3 0.744 CL1 #4 -0.209 S1 #5 0.181 N2 #6 -0.510 C3 #7 0.535 N4 #8 -0.565 C5 #9 0.293 C6 #10 0.538 N7 #11 -0.557 N1_ #12 -0.520 C1_ #13 0.744 CL1_ #14 -0.209 S1_ #15 0.181 N2_ #16 -0.510 C3_ #17 0.535 N4_ #18 -0.565 C5_ #19 0.293 C6_ #20 0.538 N7_ #21 -0.557 # fchar S10 #1 0.000 N1 #2 0.000 C1 #3 0.000 CL1 #4 0.000 S1 #5 0.000 N2 #6 0.000 C3 #7 0.000 N4 #8 0.000 C5 #9 0.000 C6 #10 0.000 N7 #11 0.000 N1_ #12 0.000 C1_ #13 0.000 CL1_ #14 0.000 S1_ #15 0.000 N2_ #16 0.000 C3_ #17 0.000 N4_ #18 0.000 C5_ #19 0.000 C6_ #20 0.000 N7_ #21 0.000 model DOCWUN RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 4 SUBRING 1 has 6 PI electrons # ty O1 #1 7 O2 #2 6 O3 #3 6 N1 #4 10 N2 #5 9 N3 #6 9 C1 #7 1 C2 #8 3 C3 #9 2 C4 #10 2 C5 #11 2 C6 #12 2 C7 #13 3 C8 #14 3 C9 #15 1 H1 #16 21 H2 #17 21 H3 #18 5 H4 #19 5 H5 #20 5 H6 #21 5 H7 #22 5 H8 #23 5 H9 #24 5 H10 #25 5 H11 #26 5 # symb O1 #1 O=CN O2 #2 -O- O3 #3 -O- N1 #4 NC=O N2 #5 N=C N3 #6 N=C C1 #7 CR C2 #8 C=ON C3 #9 C=C C4 #10 C=C C5 #11 C=C C6 #12 C=C C7 #13 C=N C8 #14 C=N C9 #15 CR H1 #16 HO H2 #17 HO H3 #18 HC H4 #19 HC H5 #20 HC H6 #21 HC H7 #22 HC H8 #23 HC H9 #24 HC H10 #25 HC H11 #26 HC # char O1 #1 -0.570 O2 #2 -0.337 O3 #3 -0.337 N1 #4 -0.229 N2 #5 -0.513 N3 #6 -0.513 C1 #7 0.138 C2 #8 0.616 C3 #9 -0.124 C4 #10 -0.150 C5 #11 -0.150 C6 #12 -0.041 C7 #13 0.510 C8 #14 0.389 C9 #15 0.061 H1 #16 0.400 H2 #17 0.400 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.150 H7 #22 0.150 H8 #23 0.150 H9 #24 0.000 H10 #25 0.000 H11 #26 0.000 # fchar O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 N1 #4 0.000 N2 #5 0.000 N3 #6 0.000 C1 #7 0.000 C2 #8 0.000 C3 #9 0.000 C4 #10 0.000 C5 #11 0.000 C6 #12 0.000 C7 #13 0.000 C8 #14 0.000 C9 #15 0.000 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000 H10 #25 0.000 H11 #26 0.000 model DODNOZ # ty N1 #1 43 S1 #2 18 O1 #3 32 O2 #4 32 C1 #5 1 C2 #6 1 S2 #7 18 O3 #8 32 O4 #9 32 C3 #10 1 C4 #11 1 S3 #12 18 O5 #13 32 O6 #14 32 C7 #15 1 C8 #16 1 H11 #17 5 H12 #18 5 H21 #19 5 H22 #20 5 H23 #21 5 H31 #22 5 H32 #23 5 H41 #24 5 H42 #25 5 H43 #26 5 H71 #27 5 H72 #28 5 H81 #29 5 H82 #30 5 H83 #31 5 # symb N1 #1 NSO2 S1 #2 SO2N O1 #3 O2S O2 #4 O2S C1 #5 CR C2 #6 CR S2 #7 SO2N O3 #8 O2S O4 #9 O2S C3 #10 CR C4 #11 CR S3 #12 SO2N O5 #13 O2S O6 #14 O2S C7 #15 CR C8 #16 CR H11 #17 HC H12 #18 HC H21 #19 HC H22 #20 HC H23 #21 HC H31 #22 HC H32 #23 HC H41 #24 HC H42 #25 HC H43 #26 HC H71 #27 HC H72 #28 HC H81 #29 HC H82 #30 HC H83 #31 HC # char N1 #1 -0.414 S1 #2 1.333 O1 #3 -0.650 O2 #4 -0.650 C1 #5 0.105 C2 #6 0.000 S2 #7 1.333 O3 #8 -0.650 O4 #9 -0.650 C3 #10 0.105 C4 #11 0.000 S3 #12 1.333 O5 #13 -0.650 O6 #14 -0.650 C7 #15 0.105 C8 #16 0.000 H11 #17 0.000 H12 #18 0.000 H21 #19 0.000 H22 #20 0.000 H23 #21 0.000 H31 #22 0.000 H32 #23 0.000 H41 #24 0.000 H42 #25 0.000 H43 #26 0.000 H71 #27 0.000 H72 #28 0.000 H81 #29 0.000 H82 #30 0.000 H83 #31 0.000 # fchar N1 #1 0.000 S1 #2 0.000 O1 #3 0.000 O2 #4 0.000 C1 #5 0.000 C2 #6 0.000 S2 #7 0.000 O3 #8 0.000 O4 #9 0.000 C3 #10 0.000 C4 #11 0.000 S3 #12 0.000 O5 #13 0.000 O6 #14 0.000 C7 #15 0.000 C8 #16 0.000 H11 #17 0.000 H12 #18 0.000 H21 #19 0.000 H22 #20 0.000 H23 #21 0.000 H31 #22 0.000 H32 #23 0.000 H41 #24 0.000 H42 #25 0.000 H43 #26 0.000 H71 #27 0.000 H72 #28 0.000 H81 #29 0.000 H82 #30 0.000 H83 #31 0.000 model DODNUF # ty N1 #1 43 S1 #2 18 O11 #3 32 O12 #4 32 C11 #5 1 C12 #6 1 S2 #7 18 O21 #8 32 O22 #9 32 C21 #10 1 C22 #11 1 H1 #12 28 H111 #13 5 H112 #14 5 H121 #15 5 H122 #16 5 H123 #17 5 H211 #18 5 H212 #19 5 H221 #20 5 H222 #21 5 H223 #22 5 # symb N1 #1 NSO2 S1 #2 SO2N O11 #3 O2S O12 #4 O2S C11 #5 CR C12 #6 CR S2 #7 SO2N O21 #8 O2S O22 #9 O2S C21 #10 CR C22 #11 CR H1 #12 HNSO H111 #13 HC H112 #14 HC H121 #15 HC H122 #16 HC H123 #17 HC H211 #18 HC H212 #19 HC H221 #20 HC H222 #21 HC H223 #22 HC # char N1 #1 -0.696 S1 #2 1.333 O11 #3 -0.650 O12 #4 -0.650 C11 #5 0.105 C12 #6 0.000 S2 #7 1.333 O21 #8 -0.650 O22 #9 -0.650 C21 #10 0.105 C22 #11 0.000 H1 #12 0.420 H111 #13 0.000 H112 #14 0.000 H121 #15 0.000 H122 #16 0.000 H123 #17 0.000 H211 #18 0.000 H212 #19 0.000 H221 #20 0.000 H222 #21 0.000 H223 #22 0.000 # fchar N1 #1 0.000 S1 #2 0.000 O11 #3 0.000 O12 #4 0.000 C11 #5 0.000 C12 #6 0.000 S2 #7 0.000 O21 #8 0.000 O22 #9 0.000 C21 #10 0.000 C22 #11 0.000 H1 #12 0.000 H111 #13 0.000 H112 #14 0.000 H121 #15 0.000 H122 #16 0.000 H123 #17 0.000 H211 #18 0.000 H212 #19 0.000 H221 #20 0.000 H222 #21 0.000 H223 #22 0.000 model DOJPAT RING 1 HAS 3 SUBRINGS SUBRING 2 IS A 4-MEMBERED RING SUBRING 3 IS A 4-MEMBERED RING SUBRING 1 has 0 PI electrons # ty S1 #1 18 O1 #2 32 O2 #3 32 C1 #4 1 C2 #5 20 C3 #6 20 C4 #7 30 C5 #8 30 C6 #9 20 C7 #10 20 C8 #11 1 H11 #12 5 H12 #13 5 H2 #14 5 H3 #15 5 H4 #16 5 H5 #17 5 H6 #18 5 H7 #19 5 H81 #20 5 H82 #21 5 # symb S1 #1 SO2 O1 #2 O2S O2 #3 O2S C1 #4 CR C2 #5 CR4R C3 #6 CR4R C4 #7 CE4R C5 #8 CE4R C6 #9 CR4R C7 #10 CR4R C8 #11 CR H11 #12 HC H12 #13 HC H2 #14 HC H3 #15 HC H4 #16 HC H5 #17 HC H6 #18 HC H7 #19 HC H81 #20 HC H82 #21 HC # char S1 #1 1.090 O1 #2 -0.650 O2 #3 -0.650 C1 #4 0.105 C2 #5 0.000 C3 #6 0.138 C4 #7 -0.288 C5 #8 -0.288 C6 #9 0.138 C7 #10 0.000 C8 #11 0.105 H11 #12 0.000 H12 #13 0.000 H2 #14 0.000 H3 #15 0.000 H4 #16 0.150 H5 #17 0.150 H6 #18 0.000 H7 #19 0.000 H81 #20 0.000 H82 #21 0.000 # fchar S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 C1 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 H11 #12 0.000 H12 #13 0.000 H2 #14 0.000 H3 #15 0.000 H4 #16 0.000 H5 #17 0.000 H6 #18 0.000 H7 #19 0.000 H81 #20 0.000 H82 #21 0.000 model DONFOB # ty S1 #1 18 S2 #2 18 S3 #3 15 S4 #4 15 N1 #5 34 O1 #6 32 O2 #7 32 O3 #8 32 O4 #9 32 O5 #10 32 O6 #11 32 C1 #12 1 C2 #13 1 C3 #14 1 C4 #15 1 C5 #16 1 H1 #17 5 H2 #18 5 H3 #19 5 H4 #20 5 H5 #21 5 H6 #22 5 H7 #23 5 H8 #24 5 H9 #25 5 H10 #26 5 H11 #27 5 H12 #28 36 # symb S1 #1 SO3 S2 #2 SO3 S3 #3 S S4 #4 S N1 #5 NR+ O1 #6 O3S O2 #7 O3S O3 #8 O3S O4 #9 O3S O5 #10 O3S O6 #11 O3S C1 #12 CR C2 #13 CR C3 #14 CR C4 #15 CR C5 #16 CR H1 #17 HC H2 #18 HC H3 #19 HC H4 #20 HC H5 #21 HC H6 #22 HC H7 #23 HC H8 #24 HC H9 #25 HC H10 #26 HC H11 #27 HC H12 #28 HNR+ # char S1 #1 1.568 S2 #2 1.568 S3 #3 -0.348 S4 #4 -0.348 N1 #5 -0.959 O1 #6 -0.817 O2 #7 -0.817 O3 #8 -0.817 O4 #9 -0.817 O5 #10 -0.817 O6 #11 -0.817 C1 #12 0.503 C2 #13 0.503 C3 #14 0.503 C4 #15 0.230 C5 #16 0.230 H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000 H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 H10 #26 0.000 H11 #27 0.000 H12 #28 0.450 # fchar S1 #1 0.000 S2 #2 0.000 S3 #3 0.000 S4 #4 0.000 N1 #5 1.000 O1 #6 -0.333 O2 #7 -0.333 O3 #8 -0.333 O4 #9 -0.333 O5 #10 -0.333 O6 #11 -0.333 C1 #12 0.000 C2 #13 0.000 C3 #14 0.000 C4 #15 0.000 C5 #16 0.000 H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000 H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 H10 #26 0.000 H11 #27 0.000 H12 #28 0.000 model DOSNOO RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 4-MEMBERED RING # ty N1 #1 43 S2 #2 18 C3 #3 20 H31 #4 5 H32 #5 5 C4 #6 20 H41 #7 5 H42 #8 5 C5 #9 3 O6 #10 7 N7 #11 10 H71 #12 28 H72 #13 28 O8 #14 32 O9 #15 32 # symb N1 #1 NSO2 S2 #2 SO2N C3 #3 CR4R H31 #4 HC H32 #5 HC C4 #6 CR4R H41 #7 HC H42 #8 HC C5 #9 CONN O6 #10 O=CN N7 #11 NC=O H71 #12 HNCO H72 #13 HNCO O8 #14 O2S O9 #15 O2S # char N1 #1 -0.681 S2 #2 1.339 C3 #3 0.099 H31 #4 0.000 H32 #5 0.000 C4 #6 0.307 H41 #7 0.000 H42 #8 0.000 C5 #9 0.866 O6 #10 -0.570 N7 #11 -0.800 H71 #12 0.370 H72 #13 0.370 O8 #14 -0.650 O9 #15 -0.650 # fchar N1 #1 0.000 S2 #2 0.000 C3 #3 0.000 H31 #4 0.000 H32 #5 0.000 C4 #6 0.000 H41 #7 0.000 H42 #8 0.000 C5 #9 0.000 O6 #10 0.000 N7 #11 0.000 H71 #12 0.000 H72 #13 0.000 O8 #14 0.000 O9 #15 0.000 model DOTNIJ RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty S1 #1 16 N1 #2 10 C1 #3 3 C2 #4 37 C3 #5 37 C4 #6 37 C5 #7 37 H1 #8 5 H3 #9 5 H4 #10 5 H5 #11 5 C1C #12 3 C3C #13 37 C4C #14 37 S1C #15 16 H1C #16 5 H3C #17 5 H4C #18 5 # symb S1 #1 S=C N1 #2 NC=S C1 #3 C=SN C2 #4 CB C3 #5 CB C4 #6 CB C5 #7 CB H1 #8 HC H3 #9 HC H4 #10 HC H5 #11 HC C1C #12 C=SN C3C #13 CB C4C #14 CB S1C #15 S=C H1C #16 HC H3C #17 HC H4C #18 HC # char S1 #1 -0.380 N1 #2 -0.237 C1 #3 0.380 C2 #4 0.117 C3 #5 -0.150 C4 #6 -0.150 C5 #7 -0.150 H1 #8 0.060 H3 #9 0.150 H4 #10 0.150 H5 #11 0.150 C1C #12 0.380 C3C #13 -0.150 C4C #14 -0.150 S1C #15 -0.380 H1C #16 0.060 H3C #17 0.150 H4C #18 0.150 # fchar S1 #1 0.000 N1 #2 0.000 C1 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 H1 #8 0.000 H3 #9 0.000 H4 #10 0.000 H5 #11 0.000 C1C #12 0.000 C3C #13 0.000 C4C #14 0.000 S1C #15 0.000 H1C #16 0.000 H3C #17 0.000 H4C #18 0.000 model DOTVEN RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 2 SUBRING 1 has 4 PI electrons # ty S1 #1 18 N2 #2 43 C3 #3 3 C4 #4 1 C5 #5 3 N6 #6 9 O11 #7 32 O12 #8 32 O7 #9 7 N8 #10 40 H1 #11 28 H3 #12 5 H4 #13 28 H5 #14 28 H2 #15 5 # symb S1 #1 SO2N N2 #2 NSO2 C3 #3 C=ON C4 #4 CR C5 #5 C=N N6 #6 N=C O11 #7 O2S O12 #8 O2S O7 #9 O=CN N8 #10 NC=N H1 #11 HNCN H3 #12 HC H4 #13 HNSO H5 #14 HNCN H2 #15 HC # char S1 #1 1.626 N2 #2 -0.794 C3 #3 0.745 C4 #4 0.122 C5 #5 0.439 N6 #6 -0.638 O11 #7 -0.650 O12 #8 -0.650 O7 #9 -0.570 N8 #10 -0.850 H1 #11 0.400 H3 #12 0.000 H4 #13 0.420 H5 #14 0.400 H2 #15 0.000 # fchar S1 #1 0.000 N2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 N6 #6 0.000 O11 #7 0.000 O12 #8 0.000 O7 #9 0.000 N8 #10 0.000 H1 #11 0.000 H3 #12 0.000 H4 #13 0.000 H5 #14 0.000 H2 #15 0.000 model DOTWOY RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty CL1 #1 12 CL2 #2 12 C1 #3 22 C2 #4 22 C3 #5 22 C4 #6 3 C1_ #7 37 C2_ #8 37 C3_ #9 37 C4_ #10 37 C5_ #11 37 C6_ #12 37 C7_ #13 1 C8_ #14 1 O1 #15 7 O2 #16 6 O4_ #17 6 H2 #18 24 H31 #19 5 H32 #20 5 H2_ #21 5 H3_ #22 5 H5_ #23 5 H6_ #24 5 H71 #25 5 H72 #26 5 H81 #27 5 H82 #28 5 H83 #29 5 # symb CL1 #1 CL CL2 #2 CL C1 #3 CR3R C2 #4 CR3R C3 #5 CR3R C4 #6 COO C1_ #7 CB C2_ #8 CB C3_ #9 CB C4_ #10 CB C5_ #11 CB C6_ #12 CB C7_ #13 CR C8_ #14 CR O1 #15 O=CO O2 #16 OC=O O4_ #17 OC=C H2 #18 HOCO H31 #19 HC H32 #20 HC H2_ #21 HC H3_ #22 HC H5_ #23 HC H6_ #24 HC H71 #25 HC H72 #26 HC H81 #27 HC H82 #28 HC H83 #29 HC # char CL1 #1 -0.227 CL2 #2 -0.227 C1 #3 0.032 C2 #4 0.455 C3 #5 -0.200 C4 #6 0.720 C1_ #7 -0.032 C2_ #8 -0.150 C3_ #9 -0.150 C4_ #10 0.083 C5_ #11 -0.150 C6_ #12 -0.150 C7_ #13 0.280 C8_ #14 0.000 O1 #15 -0.570 O2 #16 -0.650 O4_ #17 -0.363 H2 #18 0.500 H31 #19 0.100 H32 #20 0.100 H2_ #21 0.150 H3_ #22 0.150 H5_ #23 0.150 H6_ #24 0.150 H71 #25 0.000 H72 #26 0.000 H81 #27 0.000 H82 #28 0.000 H83 #29 0.000 # fchar CL1 #1 0.000 CL2 #2 0.000 C1 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 C1_ #7 0.000 C2_ #8 0.000 C3_ #9 0.000 C4_ #10 0.000 C5_ #11 0.000 C6_ #12 0.000 C7_ #13 0.000 C8_ #14 0.000 O1 #15 0.000 O2 #16 0.000 O4_ #17 0.000 H2 #18 0.000 H31 #19 0.000 H32 #20 0.000 H2_ #21 0.000 H3_ #22 0.000 H5_ #23 0.000 H6_ #24 0.000 H71 #25 0.000 H72 #26 0.000 H81 #27 0.000 H82 #28 0.000 H83 #29 0.000 model DOWDEY RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 6 PI electrons # ty O1 #1 6 C1 #2 3 N1 #3 9 C2 #4 2 C3 #5 2 C4 #6 3 N2 #7 40 S1 #8 15 C5 #9 1 C6 #10 4 N3 #11 42 O2 #12 7 H1 #13 28 H2 #14 28 H3 #15 5 H4 #16 5 H5 #17 5 # symb O1 #1 OC=O C1 #2 C=N N1 #3 N=C C2 #4 C=C C3 #5 C=C C4 #6 COO N2 #7 NC=N S1 #8 S C5 #9 CR C6 #10 CSP N3 #11 NSP O2 #12 O=CO H1 #13 HNCN H2 #14 HNCN H3 #15 HC H4 #16 HC H5 #17 HC # char O1 #1 -0.300 C1 #2 0.650 N1 #3 -0.621 C2 #4 0.272 C3 #5 0.079 C4 #6 0.706 N2 #7 -0.850 S1 #8 -0.331 C5 #9 0.230 C6 #10 0.492 N3 #11 -0.557 O2 #12 -0.570 H1 #13 0.400 H2 #14 0.400 H3 #15 0.000 H4 #16 0.000 H5 #17 0.000 # fchar O1 #1 0.000 C1 #2 0.000 N1 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 N2 #7 0.000 S1 #8 0.000 C5 #9 0.000 C6 #10 0.000 N3 #11 0.000 O2 #12 0.000 H1 #13 0.000 H2 #14 0.000 H3 #15 0.000 H4 #16 0.000 H5 #17 0.000 model DOXXAP # ty C1 #1 41 C2 #2 1 C3 #3 1 N1 #4 34 N2 #5 67 N3 #6 9 O1 #7 32 O2 #8 32 O3 #9 32 O4 #10 6 H1 #11 5 H2 #12 5 H3 #13 5 H4 #14 36 H5 #15 36 H6 #16 36 H7 #17 21 # symb C1 #1 CO2M C2 #2 CR C3 #3 CR N1 #4 NR+ N2 #5 N2OX N3 #6 N=N O1 #7 O2CM O2 #8 O2CM O3 #9 OXN O4 #10 -O- H1 #11 HC H2 #12 HC H3 #13 HC H4 #14 HNR+ H5 #15 HNR+ H6 #16 HNR+ H7 #17 HO # char C1 #1 0.906 C2 #2 0.397 C3 #3 0.099 N1 #4 -0.853 N2 #5 0.741 N3 #6 -0.270 O1 #7 -0.900 O2 #8 -0.900 O3 #9 -0.633 O4 #10 -0.337 H1 #11 0.000 H2 #12 0.000 H3 #13 0.000 H4 #14 0.450 H5 #15 0.450 H6 #16 0.450 H7 #17 0.400 # fchar C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 N1 #4 1.000 N2 #5 0.000 N3 #6 0.000 O1 #7 -0.500 O2 #8 -0.500 O3 #9 0.000 O4 #10 0.000 H1 #11 0.000 H2 #12 0.000 H3 #13 0.000 H4 #14 0.000 H5 #15 0.000 H6 #16 0.000 H7 #17 0.000 model DOXZOF RING 1 HAS 2 SUBRINGS SUBRING 1 IS A 4-MEMBERED RING SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC # ty O1 #1 6 N1 #2 9 C1 #3 3 C2 #4 20 C21 #5 37 C3 #6 37 C4 #7 37 C5 #8 37 C6 #9 37 C61 #10 37 H1 #11 21 H2 #12 5 H2_ #13 5 H3 #14 5 H4 #15 5 H5 #16 5 H6 #17 5 # symb O1 #1 -O- N1 #2 N=C C1 #3 C=N C2 #4 CR4R C21 #5 CB C3 #6 CB C4 #7 CB C5 #8 CB C6 #9 CB C61 #10 CB H1 #11 HO H2 #12 HC H2_ #13 HC H3 #14 HC H4 #15 HC H5 #16 HC H6 #17 HC # char O1 #1 -0.337 N1 #2 -0.513 C1 #3 0.311 C2 #4 0.161 C21 #5 -0.108 C3 #6 -0.150 C4 #7 -0.150 C5 #8 -0.150 C6 #9 -0.150 C61 #10 0.086 H1 #11 0.400 H2 #12 0.000 H2_ #13 0.000 H3 #14 0.150 H4 #15 0.150 H5 #16 0.150 H6 #17 0.150 # fchar O1 #1 0.000 N1 #2 0.000 C1 #3 0.000 C2 #4 0.000 C21 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 C61 #10 0.000 H1 #11 0.000 H2 #12 0.000 H2_ #13 0.000 H3 #14 0.000 H4 #15 0.000 H5 #16 0.000 H6 #17 0.000 model DOZFON # ty F1 #1 11 F2 #2 11 O1 #3 7 O2 #4 32 O3 #5 32 N1 #6 10 N2 #7 34 N3 #8 45 C1 #9 3 C2 #10 1 C3 #11 1 C4 #12 1 H2 #13 36 H31 #14 5 H32 #15 5 H33 #16 5 H41 #17 5 H42 #18 5 H43 #19 5 H1 #20 28 # symb F1 #1 F F2 #2 F O1 #3 O=CN O2 #4 O2N O3 #5 O2N N1 #6 NC=O N2 #7 NR+ N3 #8 NO2 C1 #9 C=ON C2 #10 CR C3 #11 CR C4 #12 CR H2 #13 HNR+ H31 #14 HC H32 #15 HC H33 #16 HC H41 #17 HC H42 #18 HC H43 #19 HC H1 #20 HNCO # char F1 #1 -0.340 F2 #2 -0.340 O1 #3 -0.570 O2 #4 -0.520 O3 #5 -0.520 N1 #6 -0.183 N2 #7 -0.703 N3 #8 0.800 C1 #9 0.569 C2 #10 0.981 C3 #11 0.503 C4 #12 0.503 H2 #13 0.450 H31 #14 0.000 H32 #15 0.000 H33 #16 0.000 H41 #17 0.000 H42 #18 0.000 H43 #19 0.000 H1 #20 0.370 # fchar F1 #1 0.000 F2 #2 0.000 O1 #3 0.000 O2 #4 0.000 O3 #5 0.000 N1 #6 0.000 N2 #7 1.000 N3 #8 0.000 C1 #9 0.000 C2 #10 0.000 C3 #11 0.000 C4 #12 0.000 H2 #13 0.000 H31 #14 0.000 H32 #15 0.000 H33 #16 0.000 H41 #17 0.000 H42 #18 0.000 H43 #19 0.000 H1 #20 0.000 model DOZNIP RING 1 HAS 1 SUBRINGS PI PAIR ON DICOORD N 9 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty O1 #1 32 O2 #2 32 O3 #3 32 O4 #4 32 N1 #5 45 N2 #6 40 N3 #7 76 N4 #8 76 N5 #9 76 N6 #10 40 N7 #11 45 C1 #12 78 C2 #13 78 H1 #14 28 H2 #15 28 # symb O1 #1 O2N O2 #2 O2N O3 #3 O2N O4 #4 O2N N1 #5 NO2 N2 #6 NC=N N3 #7 N5M N4 #8 N5M N5 #9 N5M N6 #10 NC=N N7 #11 NO2 C1 #12 C5 C2 #13 C5 H1 #14 HNCN H2 #15 HNCN # char O1 #1 -0.520 O2 #2 -0.520 O3 #3 -0.520 O4 #4 -0.520 N1 #5 1.044 N2 #6 -0.500 N3 #7 -0.650 N4 #8 -0.650 N5 #9 -0.967 N6 #10 -0.500 N7 #11 1.044 C1 #12 0.729 C2 #13 0.729 H1 #14 0.400 H2 #15 0.400 # fchar O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 O4 #4 0.000 N1 #5 0.000 N2 #6 0.000 N3 #7 -0.333 N4 #8 -0.333 N5 #9 -0.333 N6 #10 0.000 N7 #11 0.000 C1 #12 0.000 C2 #13 0.000 H1 #14 0.000 H2 #15 0.000 model DUBNET RING 1 HAS 3 SUBRINGS PI PAIR ON SP2-N 4 PI PAIR ON SP2-N 3 PI PAIR ON SP2-N 5 SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 3 PI PAIR ON SP2-N 5 SUBRING 2 has 4 PI electrons SUBRING 3 has 2 PI electrons # ty O1 #1 7 O2 #2 7 N1 #3 10 N2 #4 10 N3 #5 10 C1 #6 1 C2 #7 2 C3 #8 2 C4 #9 1 C5 #10 1 C6 #11 3 C7 #12 3 C8 #13 1 H1 #14 5 H2 #15 5 H3 #16 5 H4 #17 5 H51 #18 5 H52 #19 5 H81 #20 5 H82 #21 5 H83 #22 5 # symb O1 #1 O=CN O2 #2 O=CN N1 #3 NC=O N2 #4 NC=O N3 #5 NC=O C1 #6 CR C2 #7 C=C C3 #8 C=C C4 #9 CR C5 #10 CR C6 #11 CONN C7 #12 CONN C8 #13 CR H1 #14 HC H2 #15 HC H3 #16 HC H4 #17 HC H51 #18 HC H52 #19 HC H81 #20 HC H82 #21 HC H83 #22 HC # char O1 #1 -0.570 O2 #2 -0.570 N1 #3 -0.360 N2 #4 -0.420 N3 #5 -0.360 C1 #6 0.438 C2 #7 -0.288 C3 #8 -0.288 C4 #9 0.438 C5 #10 0.000 C6 #11 0.690 C7 #12 0.690 C8 #13 0.300 H1 #14 0.000 H2 #15 0.150 H3 #16 0.150 H4 #17 0.000 H51 #18 0.000 H52 #19 0.000 H81 #20 0.000 H82 #21 0.000 H83 #22 0.000 # fchar O1 #1 0.000 O2 #2 0.000 N1 #3 0.000 N2 #4 0.000 N3 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000 C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 C7 #12 0.000 C8 #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000 H4 #17 0.000 H51 #18 0.000 H52 #19 0.000 H81 #20 0.000 H82 #21 0.000 H83 #22 0.000 model DUDMUK RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 1 SUBRING 1 has 6 PI electrons # ty N1 #1 8 N2 #2 9 C3 #3 3 N4 #4 9 N5 #5 9 C6 #6 1 C7 #7 1 C8 #8 1 C9 #9 1 O10 #10 6 H71 #11 5 H72 #12 5 H81 #13 5 H82 #14 5 H83 #15 5 H91 #16 5 H92 #17 5 H93 #18 5 H10 #19 21 H1 #20 5 # symb N1 #1 NR N2 #2 N=C C3 #3 C=N N4 #4 N=N N5 #5 N=N C6 #6 CR C7 #7 CR C8 #8 CR C9 #9 CR O10 #10 OR H71 #11 HC H72 #12 HC H81 #13 HC H82 #14 HC H83 #15 HC H91 #16 HC H92 #17 HC H93 #18 HC H10 #19 HOR H1 #20 HC # char N1 #1 -0.487 N2 #2 -0.503 C3 #3 0.600 N4 #4 -0.211 N5 #5 -0.246 C6 #6 0.516 C7 #7 0.550 C8 #8 0.061 C9 #9 0.000 O10 #10 -0.680 H71 #11 0.000 H72 #12 0.000 H81 #13 0.000 H82 #14 0.000 H83 #15 0.000 H91 #16 0.000 H92 #17 0.000 H93 #18 0.000 H10 #19 0.400 H1 #20 0.000 # fchar N1 #1 0.000 N2 #2 0.000 C3 #3 0.000 N4 #4 0.000 N5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 O10 #10 0.000 H71 #11 0.000 H72 #12 0.000 H81 #13 0.000 H82 #14 0.000 H83 #15 0.000 H91 #16 0.000 H92 #17 0.000 H93 #18 0.000 H10 #19 0.000 H1 #20 0.000 model DUGMUN RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty O1 #1 6 N1 #2 9 N2 #3 42 C1 #4 3 C2 #5 4 C3 #6 37 C4 #7 37 C5 #8 37 C6 #9 37 C7 #10 37 C8 #11 37 H1 #12 21 H4 #13 5 H5 #14 5 H6 #15 5 H7 #16 5 H8 #17 5 # symb O1 #1 -O- N1 #2 N=C N2 #3 NSP C1 #4 C=N C2 #5 CSP C3 #6 CB C4 #7 CB C5 #8 CB C6 #9 CB C7 #10 CB C8 #11 CB H1 #12 HO H4 #13 HC H5 #14 HC H6 #15 HC H7 #16 HC H8 #17 HC # char O1 #1 -0.337 N1 #2 -0.513 N2 #3 -0.557 C1 #4 0.469 C2 #5 0.452 C3 #6 0.086 C4 #7 -0.150 C5 #8 -0.150 C6 #9 -0.150 C7 #10 -0.150 C8 #11 -0.150 H1 #12 0.400 H4 #13 0.150 H5 #14 0.150 H6 #15 0.150 H7 #16 0.150 H8 #17 0.150 # fchar O1 #1 0.000 N1 #2 0.000 N2 #3 0.000 C1 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 H1 #12 0.000 H4 #13 0.000 H5 #14 0.000 H6 #15 0.000 H7 #16 0.000 H8 #17 0.000 model DUGWIL01 # ty S1 #1 18 S2 #2 18 O1 #3 32 O2 #4 32 O3 #5 32 O4 #6 32 N1 #7 43 C1 #8 1 C2 #9 1 C3 #10 1 H1 #11 5 H2 #12 5 H3 #13 5 H4 #14 5 H5 #15 5 H6 #16 5 H7 #17 5 H8 #18 5 H9 #19 5 # symb S1 #1 SO2N S2 #2 SO2N O1 #3 O2S O2 #4 O2S O3 #5 O2S O4 #6 O2S N1 #7 NSO2 C1 #8 CR C2 #9 CR C3 #10 CR H1 #11 HC H2 #12 HC H3 #13 HC H4 #14 HC H5 #15 HC H6 #16 HC H7 #17 HC H8 #18 HC H9 #19 HC # char S1 #1 1.333 S2 #2 1.333 O1 #3 -0.650 O2 #4 -0.650 O3 #5 -0.650 O4 #6 -0.650 N1 #7 -0.632 C1 #8 0.105 C2 #9 0.105 C3 #10 0.356 H1 #11 0.000 H2 #12 0.000 H3 #13 0.000 H4 #14 0.000 H5 #15 0.000 H6 #16 0.000 H7 #17 0.000 H8 #18 0.000 H9 #19 0.000 # fchar S1 #1 0.000 S2 #2 0.000 O1 #3 0.000 O2 #4 0.000 O3 #5 0.000 O4 #6 0.000 N1 #7 0.000 C1 #8 0.000 C2 #9 0.000 C3 #10 0.000 H1 #11 0.000 H2 #12 0.000 H3 #13 0.000 H4 #14 0.000 H5 #15 0.000 H6 #16 0.000 H7 #17 0.000 H8 #18 0.000 H9 #19 0.000 model DUJHEV RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 8 SUBRING 1 has 6 PI electrons # ty S1 #1 18 O1 #2 32 O2 #3 32 C1 #4 2 C2 #5 2 C3 #6 2 C4 #7 2 N1 #8 10 C5 #9 3 C6 #10 1 O3 #11 7 H1 #12 5 H2 #13 5 H3 #14 5 H4 #15 5 H61 #16 5 H62 #17 5 H63 #18 5 # symb S1 #1 SO2 O1 #2 O2S O2 #3 O2S C1 #4 C=C C2 #5 C=C C3 #6 C=C C4 #7 C=C N1 #8 NC=O C5 #9 C=ON C6 #10 CR O3 #11 O=CN H1 #12 HC H2 #13 HC H3 #14 HC H4 #15 HC H61 #16 HC H62 #17 HC H63 #18 HC # char S1 #1 1.334 O1 #2 -0.650 O2 #3 -0.650 C1 #4 -0.041 C2 #5 -0.167 C3 #6 -0.167 C4 #7 -0.041 N1 #8 -0.278 C5 #9 0.569 C6 #10 0.061 O3 #11 -0.570 H1 #12 0.150 H2 #13 0.150 H3 #14 0.150 H4 #15 0.150 H61 #16 0.000 H62 #17 0.000 H63 #18 0.000 # fchar S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 C1 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 N1 #8 0.000 C5 #9 0.000 C6 #10 0.000 O3 #11 0.000 H1 #12 0.000 H2 #13 0.000 H3 #14 0.000 H4 #15 0.000 H61 #16 0.000 H62 #17 0.000 H63 #18 0.000 model DUJMEA RING 1 HAS 2 SUBRINGS PI PAIR ON O OR S 2 PI PAIR ON SP2-N 5 SUBRING 1 has 4 PI electrons PI PAIR ON O OR S 8 PI PAIR ON SP2-N 11 SUBRING 2 has 4 PI electrons RING 2 HAS 1 SUBRINGS PI PAIR ON O OR S 15 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty C1 #1 1 O1 #2 6 C2 #3 1 C3 #4 1 N1 #5 8 C100 #6 1 C4 #7 1 O2 #8 6 C5 #9 1 C6 #10 1 N2 #11 8 C200 #12 1 C7 #13 63 C8 #14 64 O3 #15 59 C9 #16 63 C10 #17 64 H4 #18 5 H8 #19 5 H9 #20 5 H10 #21 5 H21 #22 5 H22 #23 5 H31 #24 5 H32 #25 5 H11 #26 5 H12 #27 5 H13 #28 5 H51 #29 5 H52 #30 5 H61 #31 5 H62 #32 5 H21_ #33 5 H22_ #34 5 H23_ #35 5 # symb C1 #1 CR O1 #2 OR C2 #3 CR C3 #4 CR N1 #5 NR C100 #6 CR C4 #7 CR O2 #8 OR C5 #9 CR C6 #10 CR N2 #11 NR C200 #12 CR C7 #13 C5A C8 #14 C5B O3 #15 OFUR C9 #16 C5A C10 #17 C5B H4 #18 HC H8 #19 HC H9 #20 HC H10 #21 HC H21 #22 HC H22 #23 HC H31 #24 HC H32 #25 HC H11 #26 HC H12 #27 HC H13 #28 HC H51 #29 HC H52 #30 HC H61 #31 HC H62 #32 HC H21_ #33 HC H22_ #34 HC H23_ #35 HC # char C1 #1 0.730 O1 #2 -0.560 C2 #3 0.280 C3 #4 0.270 N1 #5 -0.810 C100 #6 0.270 C4 #7 0.550 O2 #8 -0.560 C5 #9 0.280 C6 #10 0.270 N2 #11 -0.810 C200 #12 0.270 C7 #13 -0.040 C8 #14 -0.150 O3 #15 -0.280 C9 #16 -0.010 C10 #17 -0.150 H4 #18 0.000 H8 #19 0.150 H9 #20 0.150 H10 #21 0.150 H21 #22 0.000 H22 #23 0.000 H31 #24 0.000 H32 #25 0.000 H11 #26 0.000 H12 #27 0.000 H13 #28 0.000 H51 #29 0.000 H52 #30 0.000 H61 #31 0.000 H62 #32 0.000 H21_ #33 0.000 H22_ #34 0.000 H23_ #35 0.000 # fchar C1 #1 0.000 O1 #2 0.000 C2 #3 0.000 C3 #4 0.000 N1 #5 0.000 C100 #6 0.000 C4 #7 0.000 O2 #8 0.000 C5 #9 0.000 C6 #10 0.000 N2 #11 0.000 C200 #12 0.000 C7 #13 0.000 C8 #14 0.000 O3 #15 0.000 C9 #16 0.000 C10 #17 0.000 H4 #18 0.000 H8 #19 0.000 H9 #20 0.000 H10 #21 0.000 H21 #22 0.000 H22 #23 0.000 H31 #24 0.000 H32 #25 0.000 H11 #26 0.000 H12 #27 0.000 H13 #28 0.000 H51 #29 0.000 H52 #30 0.000 H61 #31 0.000 H62 #32 0.000 H21_ #33 0.000 H22_ #34 0.000 H23_ #35 0.000 model DUKVAG RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty S1 #1 44 N1 #2 81 N2 #3 66 N3 #4 55 N4 #5 40 C1 #6 80 C2 #7 63 H1 #8 36 H31 #9 36 H32 #10 36 H41 #11 28 H42 #12 28 # symb S1 #1 STHI N1 #2 NIM+ N2 #3 N5B N3 #4 NCN+ N4 #5 NC=N C1 #6 CIM+ C2 #7 C5A H1 #8 HIM+ H31 #9 HNN+ H32 #10 HNN+ H41 #11 HNCN H42 #12 HNCN # char S1 #1 -0.133 N1 #2 -0.397 N2 #3 -0.291 N3 #4 -0.732 N4 #5 -0.884 C1 #6 0.825 C2 #7 0.462 H1 #8 0.450 H31 #9 0.450 H32 #10 0.450 H41 #11 0.400 H42 #12 0.400 # fchar S1 #1 0.000 N1 #2 0.500 N2 #3 0.000 N3 #4 0.500 N4 #5 0.000 C1 #6 0.000 C2 #7 0.000 H1 #8 0.000 H31 #9 0.000 H32 #10 0.000 H41 #11 0.000 H42 #12 0.000 model DUKWUB RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 3 SUBRING 1 has 2 PI electrons # ty S1 #1 18 O51 #2 6 O1 #3 6 O11 #4 32 O12 #5 6 O13 #6 32 O21 #7 6 O31 #8 6 N1 #9 8 C1 #10 1 C2 #11 1 C3 #12 1 C4 #13 1 C5 #14 1 C11 #15 1 H11 #16 23 H12 #17 23 H112 #18 5 H111 #19 5 H1 #20 5 H4 #21 5 H2 #22 5 H3 #23 5 H5 #24 5 H21 #25 21 H31 #26 21 H51 #27 21 H120 #28 33 # symb S1 #1 SO3 O51 #2 OR O1 #3 OR O11 #4 O2S O12 #5 OSO2 O13 #6 O2S O21 #7 OR O31 #8 OR N1 #9 NR C1 #10 CR C2 #11 CR C3 #12 CR C4 #13 CR C5 #14 CR C11 #15 CR H11 #16 HNR H12 #17 HNR H112 #18 HC H111 #19 HC H1 #20 HC H4 #21 HC H2 #22 HC H3 #23 HC H5 #24 HC H21 #25 HOR H31 #26 HOR H51 #27 HOR H120 #28 HOS # char S1 #1 1.379 O51 #2 -0.680 O1 #3 -0.560 O11 #4 -0.650 O12 #5 -0.684 O13 #6 -0.650 O21 #7 -0.680 O31 #8 -0.680 N1 #9 -0.990 C1 #10 0.280 C2 #11 0.280 C3 #12 0.280 C4 #13 0.270 C5 #14 0.560 C11 #15 0.105 H11 #16 0.360 H12 #17 0.360 H112 #18 0.000 H111 #19 0.000 H1 #20 0.000 H4 #21 0.000 H2 #22 0.000 H3 #23 0.000 H5 #24 0.000 H21 #25 0.400 H31 #26 0.400 H51 #27 0.400 H120 #28 0.500 # fchar S1 #1 0.000 O51 #2 0.000 O1 #3 0.000 O11 #4 0.000 O12 #5 0.000 O13 #6 0.000 O21 #7 0.000 O31 #8 0.000 N1 #9 0.000 C1 #10 0.000 C2 #11 0.000 C3 #12 0.000 C4 #13 0.000 C5 #14 0.000 C11 #15 0.000 H11 #16 0.000 H12 #17 0.000 H112 #18 0.000 H111 #19 0.000 H1 #20 0.000 H4 #21 0.000 H2 #22 0.000 H3 #23 0.000 H5 #24 0.000 H21 #25 0.000 H31 #26 0.000 H51 #27 0.000 H120 #28 0.000 model DULTIN RING 1 HAS 3 SUBRINGS SUBRING 2 IS A 4-MEMBERED RING PI PAIR ON SP2-N 5 SUBRING 1 has 2 PI electrons PI PAIR ON SP2-N 5 SUBRING 3 has 2 PI electrons # ty BR1 #1 13 C1 #2 20 C2 #3 1 C3 #4 1 N1 #5 8 C5 #6 1 C6 #7 1 C7 #8 20 C8 #9 20 C9 #10 1 O1 #11 6 O2 #12 6 H2 #13 5 H3 #14 5 H31 #15 5 H5 #16 5 H51 #17 5 H6 #18 5 H61 #19 5 H7 #20 5 H8 #21 5 H9 #22 5 H91 #23 5 H21 #24 21 # symb BR1 #1 BR C1 #2 CR4R C2 #3 CR C3 #4 CR N1 #5 NR C5 #6 CR C6 #7 CR C7 #8 CR4R C8 #9 CR4R C9 #10 CR O1 #11 OR O2 #12 OR H2 #13 HC H3 #14 HC H31 #15 HC H5 #16 HC H51 #17 HC H6 #18 HC H61 #19 HC H7 #20 HC H8 #21 HC H9 #22 HC H91 #23 HC H21 #24 HOR # char BR1 #1 -0.230 C1 #2 0.258 C2 #3 0.230 C3 #4 0.270 N1 #5 -0.750 C5 #6 0.270 C6 #7 0.000 C7 #8 0.258 C8 #9 0.210 C9 #10 0.280 O1 #11 -0.516 O2 #12 -0.680 H2 #13 0.000 H3 #14 0.000 H31 #15 0.000 H5 #16 0.000 H51 #17 0.000 H6 #18 0.000 H61 #19 0.000 H7 #20 0.000 H8 #21 0.000 H9 #22 0.000 H91 #23 0.000 H21 #24 0.400 # fchar BR1 #1 0.000 C1 #2 0.000 C2 #3 0.000 C3 #4 0.000 N1 #5 0.000 C5 #6 0.000 C6 #7 0.000 C7 #8 0.000 C8 #9 0.000 C9 #10 0.000 O1 #11 0.000 O2 #12 0.000 H2 #13 0.000 H3 #14 0.000 H31 #15 0.000 H5 #16 0.000 H51 #17 0.000 H6 #18 0.000 H61 #19 0.000 H7 #20 0.000 H8 #21 0.000 H9 #22 0.000 H91 #23 0.000 H21 #24 0.000 model DUMHIC RING 1 HAS 2 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 2 PI electrons PI PAIR ON O OR S 4 PI PAIR ON O OR S 8 SUBRING 2 has 4 PI electrons # ty O1 #1 6 C2 #2 1 C3 #3 1 O3 #4 6 C34 #5 3 S1 #6 16 C4 #7 1 O4 #8 6 C5 #9 1 O5 #10 6 C51 #11 1 C6 #12 1 O6 #13 6 C61 #14 1 H21 #15 5 H22 #16 5 H3 #17 5 H4 #18 5 H5 #19 5 H511 #20 5 H512 #21 5 H513 #22 5 H6 #23 5 H611 #24 5 H612 #25 5 H613 #26 5 # symb O1 #1 OR C2 #2 CR C3 #3 CR O3 #4 OC=S C34 #5 C=S S1 #6 S=C C4 #7 CR O4 #8 OC=S C5 #9 CR O5 #10 OR C51 #11 CR C6 #12 CR O6 #13 OR C61 #14 CR H21 #15 HC H22 #16 HC H3 #17 HC H4 #18 HC H5 #19 HC H511 #20 HC H512 #21 HC H513 #22 HC H6 #23 HC H611 #24 HC H612 #25 HC H613 #26 HC # char O1 #1 -0.560 C2 #2 0.280 C3 #3 0.280 O3 #4 -0.430 C34 #5 0.680 S1 #6 -0.380 C4 #7 0.280 O4 #8 -0.430 C5 #9 0.280 O5 #10 -0.560 C51 #11 0.280 C6 #12 0.560 O6 #13 -0.560 C61 #14 0.280 H21 #15 0.000 H22 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H511 #20 0.000 H512 #21 0.000 H513 #22 0.000 H6 #23 0.000 H611 #24 0.000 H612 #25 0.000 H613 #26 0.000 # fchar O1 #1 0.000 C2 #2 0.000 C3 #3 0.000 O3 #4 0.000 C34 #5 0.000 S1 #6 0.000 C4 #7 0.000 O4 #8 0.000 C5 #9 0.000 O5 #10 0.000 C51 #11 0.000 C6 #12 0.000 O6 #13 0.000 C61 #14 0.000 H21 #15 0.000 H22 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H511 #20 0.000 H512 #21 0.000 H513 #22 0.000 H6 #23 0.000 H611 #24 0.000 H612 #25 0.000 H613 #26 0.000 model DUMPAC RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 4-MEMBERED RING # ty O1 #1 6 C2 #2 20 C3 #3 20 C4 #4 20 C5 #5 1 C6 #6 1 N7 #7 8 C8 #8 1 N9 #9 45 O10 #10 32 O11 #11 32 N12 #12 8 C13 #13 1 N14 #14 45 O15 #15 32 O16 #16 32 H21 #17 5 H22 #18 5 H41 #19 5 H42 #20 5 H51 #21 5 H52 #22 5 H61 #23 5 H62 #24 5 H81 #25 5 H82 #26 5 H83 #27 5 H131 #28 5 H132 #29 5 H133 #30 5 # symb O1 #1 OR C2 #2 CR4R C3 #3 CR4R C4 #4 CR4R C5 #5 CR C6 #6 CR N7 #7 NR C8 #8 CR N9 #9 NO2 O10 #10 O2N O11 #11 O2N N12 #12 NR C13 #13 CR N14 #14 NO2 O15 #15 O2N O16 #16 O2N H21 #17 HC H22 #18 HC H41 #19 HC H42 #20 HC H51 #21 HC H52 #22 HC H61 #23 HC H62 #24 HC H81 #25 HC H82 #26 HC H83 #27 HC H131 #28 HC H132 #29 HC H133 #30 HC # char O1 #1 -0.516 C2 #2 0.258 C3 #3 0.000 C4 #4 0.258 C5 #5 0.270 C6 #6 0.270 N7 #7 -0.533 C8 #8 0.270 N9 #9 1.033 O10 #10 -0.520 O11 #11 -0.520 N12 #12 -0.533 C13 #13 0.270 N14 #14 1.033 O15 #15 -0.520 O16 #16 -0.520 H21 #17 0.000 H22 #18 0.000 H41 #19 0.000 H42 #20 0.000 H51 #21 0.000 H52 #22 0.000 H61 #23 0.000 H62 #24 0.000 H81 #25 0.000 H82 #26 0.000 H83 #27 0.000 H131 #28 0.000 H132 #29 0.000 H133 #30 0.000 # fchar O1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 N7 #7 0.000 C8 #8 0.000 N9 #9 0.000 O10 #10 0.000 O11 #11 0.000 N12 #12 0.000 C13 #13 0.000 N14 #14 0.000 O15 #15 0.000 O16 #16 0.000 H21 #17 0.000 H22 #18 0.000 H41 #19 0.000 H42 #20 0.000 H51 #21 0.000 H52 #22 0.000 H61 #23 0.000 H62 #24 0.000 H81 #25 0.000 H82 #26 0.000 H83 #27 0.000 H131 #28 0.000 H132 #29 0.000 H133 #30 0.000 model DUPHEB RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty S1 #1 15 CL1 #2 12 C1 #3 2 C2 #4 2 C3 #5 37 C4 #6 37 C5 #7 37 C6 #8 37 C7 #9 37 C8 #10 37 C9 #11 1 N1 #12 45 N2 #13 40 O1 #14 32 O2 #15 32 H1 #16 5 H5 #17 5 H6 #18 5 H7 #19 5 H8 #20 5 H19 #21 5 H29 #22 5 H39 #23 5 H2 #24 28 # symb S1 #1 S CL1 #2 CL C1 #3 C=C C2 #4 C=C C3 #5 CB C4 #6 CB C5 #7 CB C6 #8 CB C7 #9 CB C8 #10 CB C9 #11 CR N1 #12 NO2 N2 #13 NC=C O1 #14 O2N O2 #15 O2N H1 #16 HC H5 #17 HC H6 #18 HC H7 #19 HC H8 #20 HC H19 #21 HC H29 #22 HC H39 #23 HC H2 #24 HNCC # char S1 #1 -0.331 CL1 #2 -0.177 C1 #3 0.054 C2 #4 0.201 C3 #5 0.100 C4 #6 0.177 C5 #7 -0.150 C6 #8 -0.150 C7 #9 -0.150 C8 #10 -0.150 C9 #11 0.230 N1 #12 0.836 N2 #13 -0.600 O1 #14 -0.520 O2 #15 -0.520 H1 #16 0.150 H5 #17 0.150 H6 #18 0.150 H7 #19 0.150 H8 #20 0.150 H19 #21 0.000 H29 #22 0.000 H39 #23 0.000 H2 #24 0.400 # fchar S1 #1 0.000 CL1 #2 0.000 C1 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000 C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 N1 #12 0.000 N2 #13 0.000 O1 #14 0.000 O2 #15 0.000 H1 #16 0.000 H5 #17 0.000 H6 #18 0.000 H7 #19 0.000 H8 #20 0.000 H19 #21 0.000 H29 #22 0.000 H39 #23 0.000 H2 #24 0.000 model DUPTAJ RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 1 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty N1 #1 39 C2 #2 63 C3 #3 64 C4 #4 64 C5 #5 63 S6 #6 18 O7 #7 32 O8 #8 32 C9 #9 37 C10 #10 37 C11 #11 37 C12 #12 37 C13 #13 37 C14 #14 37 H2 #15 5 H3 #16 5 H4 #17 5 H5 #18 5 H10 #19 5 H11 #20 5 H12 #21 5 H13 #22 5 H14 #23 5 # symb N1 #1 NPYL C2 #2 C5A C3 #3 C5B C4 #4 C5B C5 #5 C5A S6 #6 SO2N O7 #7 O2S O8 #8 O2S C9 #9 CB C10 #10 CB C11 #11 CB C12 #12 CB C13 #13 CB C14 #14 CB H2 #15 HC H3 #16 HC H4 #17 HC H5 #18 HC H10 #19 HC H11 #20 HC H12 #21 HC H13 #22 HC H14 #23 HC # char N1 #1 0.317 C2 #2 -0.302 C3 #3 -0.150 C4 #4 -0.150 C5 #5 -0.302 S6 #6 1.295 O7 #7 -0.650 O8 #8 -0.650 C9 #9 -0.009 C10 #10 -0.150 C11 #11 -0.150 C12 #12 -0.150 C13 #13 -0.150 C14 #14 -0.150 H2 #15 0.150 H3 #16 0.150 H4 #17 0.150 H5 #18 0.150 H10 #19 0.150 H11 #20 0.150 H12 #21 0.150 H13 #22 0.150 H14 #23 0.150 # fchar N1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 S6 #6 0.000 O7 #7 0.000 O8 #8 0.000 C9 #9 0.000 C10 #10 0.000 C11 #11 0.000 C12 #12 0.000 C13 #13 0.000 C14 #14 0.000 H2 #15 0.000 H3 #16 0.000 H4 #17 0.000 H5 #18 0.000 H10 #19 0.000 H11 #20 0.000 H12 #21 0.000 H13 #22 0.000 H14 #23 0.000 model DURDID RING 1 HAS 1 SUBRINGS SUBRING 1 has 4 PI electrons # ty C1 #1 2 C2 #2 2 C3 #3 1 C4 #4 1 C5 #5 1 C6 #6 1 N1 #7 67 N2 #8 67 O1 #9 32 O2 #10 32 H21 #11 5 H41 #12 5 H42 #13 5 H43 #14 5 H51 #15 5 H52 #16 5 H53 #17 5 H61 #18 5 H62 #19 5 H63 #20 5 # symb C1 #1 C=C C2 #2 C=C C3 #3 CR C4 #4 CR C5 #5 CR C6 #6 CR N1 #7 N2OX N2 #8 N2OX O1 #9 OXN O2 #10 OXN H21 #11 HC H41 #12 HC H42 #13 HC H43 #14 HC H51 #15 HC H52 #16 HC H53 #17 HC H61 #18 HC H62 #19 HC H63 #20 HC # char C1 #1 -0.174 C2 #2 -0.288 C3 #3 0.237 C4 #4 0.138 C5 #5 0.000 C6 #6 0.000 N1 #7 0.534 N2 #8 0.669 O1 #9 -0.633 O2 #10 -0.633 H21 #11 0.150 H41 #12 0.000 H42 #13 0.000 H43 #14 0.000 H51 #15 0.000 H52 #16 0.000 H53 #17 0.000 H61 #18 0.000 H62 #19 0.000 H63 #20 0.000 # fchar C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 N1 #7 0.000 N2 #8 0.000 O1 #9 0.000 O2 #10 0.000 H21 #11 0.000 H41 #12 0.000 H42 #13 0.000 H43 #14 0.000 H51 #15 0.000 H52 #16 0.000 H53 #17 0.000 H61 #18 0.000 H62 #19 0.000 H63 #20 0.000 model DUTHIJ RING 1 HAS 2 SUBRINGS SUBRING 1 has 6 PI electrons PI PAIR ON O OR S 14 PI PAIR ON O OR S 13 SUBRING 2 has 4 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS PI PAIR ON SP2-N 16 SUBRING 1 has 4 PI electrons # ty C2 #1 37 C3 #2 37 C4 #3 37 C5 #4 37 C6 #5 37 C7 #6 37 C9 #7 1 C10 #8 1 C11 #9 57 C13 #10 1 C14 #11 1 C17 #12 1 O1 #13 6 O8 #14 6 O16 #15 6 N12 #16 55 N15 #17 55 H3 #18 5 H4 #19 5 H5 #20 5 H6 #21 5 H91 #22 5 H92 #23 5 H12 #24 36 H131 #25 5 H132 #26 5 H141 #27 5 H142 #28 5 H15 #29 36 H171 #30 5 H172 #31 5 H173 #32 5 # symb C2 #1 CB C3 #2 CB C4 #3 CB C5 #4 CB C6 #5 CB C7 #6 CB C9 #7 CR C10 #8 CR C11 #9 CNN+ C13 #10 CR C14 #11 CR C17 #12 CR O1 #13 OC=C O8 #14 OC=C O16 #15 OR N12 #16 NCN+ N15 #17 NCN+ H3 #18 HC H4 #19 HC H5 #20 HC H6 #21 HC H91 #22 HC H92 #23 HC H12 #24 HNN+ H131 #25 HC H132 #26 HC H141 #27 HC H142 #28 HC H15 #29 HNN+ H171 #30 HC H172 #31 HC H173 #32 HC # char C2 #1 0.083 C3 #2 -0.150 C4 #3 -0.150 C5 #4 -0.150 C6 #5 -0.150 C7 #6 0.083 C9 #7 0.280 C10 #8 0.665 C11 #9 0.604 C13 #10 0.489 C14 #11 0.489 C17 #12 0.280 O1 #13 -0.363 O8 #14 -0.363 O16 #15 -0.560 N12 #16 -0.794 N15 #17 -0.794 H3 #18 0.150 H4 #19 0.150 H5 #20 0.150 H6 #21 0.150 H91 #22 0.000 H92 #23 0.000 H12 #24 0.450 H131 #25 0.000 H132 #26 0.000 H141 #27 0.000 H142 #28 0.000 H15 #29 0.450 H171 #30 0.000 H172 #31 0.000 H173 #32 0.000 # fchar C2 #1 0.000 C3 #2 0.000 C4 #3 0.000 C5 #4 0.000 C6 #5 0.000 C7 #6 0.000 C9 #7 0.000 C10 #8 0.000 C11 #9 0.000 C13 #10 0.000 C14 #11 0.000 C17 #12 0.000 O1 #13 0.000 O8 #14 0.000 O16 #15 0.000 N12 #16 0.500 N15 #17 0.500 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 H91 #22 0.000 H92 #23 0.000 H12 #24 0.000 H131 #25 0.000 H132 #26 0.000 H141 #27 0.000 H142 #28 0.000 H15 #29 0.000 H171 #30 0.000 H172 #31 0.000 H173 #32 0.000 model DUVHUX10 RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS PI PAIR ON O OR S 1 PI PAIR ON O OR S 2 SUBRING 1 has 6 PI electrons # ty S1 #1 15 S2 #2 15 S3 #3 16 N1 #4 38 N2 #5 38 C1 #6 37 C2 #7 37 C3 #8 37 C4 #9 37 C5 #10 2 C6 #11 2 C7 #12 3 C8 #13 2 C9 #14 2 C10 #15 1 H2 #16 5 H3 #17 5 H4 #18 5 H5 #19 5 H6 #20 5 H101 #21 5 H102 #22 5 H103 #23 5 # symb S1 #1 S S2 #2 S S3 #3 S=C N1 #4 NPYD N2 #5 NPYD C1 #6 CB C2 #7 CB C3 #8 CB C4 #9 CB C5 #10 C=C C6 #11 C=C C7 #12 CSS C8 #13 C=C C9 #14 C=C C10 #15 CR H2 #16 HC H3 #17 HC H4 #18 HC H5 #19 HC H6 #20 HC H101 #21 HC H102 #22 HC H103 #23 HC # char S1 #1 -0.101 S2 #2 -0.141 S3 #3 -0.380 N1 #4 -0.620 N2 #5 -0.620 C1 #6 0.338 C2 #7 0.160 C3 #8 0.160 C4 #9 0.160 C5 #10 -0.178 C6 #11 -0.150 C7 #12 0.507 C8 #13 -0.124 C9 #14 0.101 C10 #15 0.138 H2 #16 0.150 H3 #17 0.150 H4 #18 0.150 H5 #19 0.150 H6 #20 0.150 H101 #21 0.000 H102 #22 0.000 H103 #23 0.000 # fchar S1 #1 0.000 S2 #2 0.000 S3 #3 0.000 N1 #4 0.000 N2 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000 C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 C7 #12 0.000 C8 #13 0.000 C9 #14 0.000 C10 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H101 #21 0.000 H102 #22 0.000 H103 #23 0.000 model DUVXIB RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 1 PI PAIR ON SP2-N 3 SUBRING 1 has 4 PI electrons PI PAIR ON SP2-N 8 SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC # ty N1 #1 10 C2 #2 3 N3 #3 10 C4 #4 64 C5 #5 64 C6 #6 3 N7 #7 65 N8 #8 39 N9 #9 65 O2 #10 7 C3 #11 1 O6 #12 7 H1 #13 28 H13 #14 5 H23 #15 5 H33 #16 5 H8 #17 23 # symb N1 #1 NC=O C2 #2 CONN N3 #3 NC=O C4 #4 C5B C5 #5 C5B C6 #6 C=ON N7 #7 N5A N8 #8 NPYL N9 #9 N5A O2 #10 O=CN C3 #11 CR O6 #12 O=CN H1 #13 HNCO H13 #14 HC H23 #15 HC H33 #16 HC H8 #17 HPYL # char N1 #1 -0.490 C2 #2 0.690 N3 #3 -0.423 C4 #4 0.352 C5 #5 0.203 C6 #6 0.716 N7 #7 -0.707 N8 #8 0.566 N9 #9 -0.707 O2 #10 -0.570 C3 #11 0.300 O6 #12 -0.570 H1 #13 0.370 H13 #14 0.000 H23 #15 0.000 H33 #16 0.000 H8 #17 0.270 # fchar N1 #1 0.000 C2 #2 0.000 N3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 N7 #7 0.000 N8 #8 0.000 N9 #9 0.000 O2 #10 0.000 C3 #11 0.000 O6 #12 0.000 H1 #13 0.000 H13 #14 0.000 H23 #15 0.000 H33 #16 0.000 H8 #17 0.000 model DUWGAD RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 3 SUBRING 1 has 2 PI electrons # ty P1 #1 26 CL1 #2 12 N1 #3 8 C11 #4 1 C2 #5 1 C3 #6 1 N4 #7 34 C41 #8 1 C42 #9 1 H111 #10 5 H112 #11 5 H113 #12 5 H21 #13 5 H22 #14 5 H31 #15 5 H32 #16 5 H411 #17 5 H412 #18 5 H413 #19 5 H421 #20 5 H422 #21 5 H423 #22 5 # symb P1 #1 P CL1 #2 CL N1 #3 NR C11 #4 CR C2 #5 CR C3 #6 CR N4 #7 NR+ C41 #8 CR C42 #9 CR H111 #10 HC H112 #11 HC H113 #12 HC H21 #13 HC H22 #14 HC H31 #15 HC H32 #16 HC H411 #17 HC H412 #18 HC H413 #19 HC H421 #20 HC H422 #21 HC H423 #22 HC # char P1 #1 0.671 CL1 #2 -0.211 N1 #3 -0.651 C11 #4 0.270 C2 #5 0.270 C3 #6 0.503 N4 #7 -0.858 C41 #8 0.503 C42 #9 0.503 H111 #10 0.000 H112 #11 0.000 H113 #12 0.000 H21 #13 0.000 H22 #14 0.000 H31 #15 0.000 H32 #16 0.000 H411 #17 0.000 H412 #18 0.000 H413 #19 0.000 H421 #20 0.000 H422 #21 0.000 H423 #22 0.000 # fchar P1 #1 0.000 CL1 #2 0.000 N1 #3 0.000 C11 #4 0.000 C2 #5 0.000 C3 #6 0.000 N4 #7 1.000 C41 #8 0.000 C42 #9 0.000 H111 #10 0.000 H112 #11 0.000 H113 #12 0.000 H21 #13 0.000 H22 #14 0.000 H31 #15 0.000 H32 #16 0.000 H411 #17 0.000 H412 #18 0.000 H413 #19 0.000 H421 #20 0.000 H422 #21 0.000 H423 #22 0.000 model DUWKUB RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 4 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty CL1 #1 12 CL2 #2 12 CL3 #3 12 O1 #4 59 C4 #5 64 O9 #6 6 N6 #7 40 N5 #8 65 N2 #9 65 C3 #10 64 C7 #11 3 N8 #12 9 C11 #13 1 N12 #14 40 C10 #15 1 H101 #16 5 H102 #17 5 H103 #18 5 H122 #19 28 H121 #20 28 H6 #21 28 # symb CL1 #1 CL CL2 #2 CL CL3 #3 CL O1 #4 OFUR C4 #5 C5B O9 #6 OR N6 #7 NC=N N5 #8 N5A N2 #9 N5A C3 #10 C5B C7 #11 C=N N8 #12 N=C C11 #13 CR N12 #14 NC=N C10 #15 CR H101 #16 HC H102 #17 HC H103 #18 HC H122 #19 HNCN H121 #20 HNCN H6 #21 HNCN # char CL1 #1 -0.290 CL2 #2 -0.290 CL3 #3 -0.290 O1 #4 0.242 C4 #5 0.372 O9 #6 -0.217 N6 #7 -0.533 N5 #8 -0.410 N2 #9 -0.410 C3 #10 0.372 C7 #11 0.439 N8 #12 -0.513 C11 #13 0.931 N12 #14 -0.883 C10 #15 0.280 H101 #16 0.000 H102 #17 0.000 H103 #18 0.000 H122 #19 0.400 H121 #20 0.400 H6 #21 0.400 # fchar CL1 #1 0.000 CL2 #2 0.000 CL3 #3 0.000 O1 #4 0.000 C4 #5 0.000 O9 #6 0.000 N6 #7 0.000 N5 #8 0.000 N2 #9 0.000 C3 #10 0.000 C7 #11 0.000 N8 #12 0.000 C11 #13 0.000 N12 #14 0.000 C10 #15 0.000 H101 #16 0.000 H102 #17 0.000 H103 #18 0.000 H122 #19 0.000 H121 #20 0.000 H6 #21 0.000 model DUWRIW RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 11 SUBRING 1 has 4 PI electrons # ty C1 #1 2 N1 #2 45 O1 #3 32 O2 #4 32 C2 #5 2 C3 #6 1 O3 #7 6 C4 #8 1 O4 #9 6 C5 #10 1 O5 #11 6 C6 #12 1 O6 #13 6 H2 #14 5 H3 #15 5 H30 #16 21 H4 #17 5 H40 #18 21 H5 #19 5 H61 #20 5 H62 #21 5 H60 #22 21 # symb C1 #1 C=C N1 #2 NO2 O1 #3 O2N O2 #4 O2N C2 #5 C=C C3 #6 CR O3 #7 OR C4 #8 CR O4 #9 OR C5 #10 CR O5 #11 OC=C C6 #12 CR O6 #13 OR H2 #14 HC H3 #15 HC H30 #16 HOR H4 #17 HC H40 #18 HOR H5 #19 HC H61 #20 HC H62 #21 HC H60 #22 HOR # char C1 #1 0.281 N1 #2 0.836 O1 #3 -0.520 O2 #4 -0.520 C2 #5 -0.288 C3 #6 0.418 O3 #7 -0.680 C4 #8 0.280 O4 #9 -0.680 C5 #10 0.280 O5 #11 -0.357 C6 #12 0.280 O6 #13 -0.680 H2 #14 0.150 H3 #15 0.000 H30 #16 0.400 H4 #17 0.000 H40 #18 0.400 H5 #19 0.000 H61 #20 0.000 H62 #21 0.000 H60 #22 0.400 # fchar C1 #1 0.000 N1 #2 0.000 O1 #3 0.000 O2 #4 0.000 C2 #5 0.000 C3 #6 0.000 O3 #7 0.000 C4 #8 0.000 O4 #9 0.000 C5 #10 0.000 O5 #11 0.000 C6 #12 0.000 O6 #13 0.000 H2 #14 0.000 H3 #15 0.000 H30 #16 0.000 H4 #17 0.000 H40 #18 0.000 H5 #19 0.000 H61 #20 0.000 H62 #21 0.000 H60 #22 0.000 model DUXTIZ # ty C1 #1 3 N1 #2 10 O1 #3 6 O2 #4 7 H1 #5 28 H2 #6 21 C1B #7 3 N1B #8 10 O2B #9 7 O1B #10 6 H1B #11 28 H2B #12 21 # symb C1 #1 C=ON N1 #2 NC=O O1 #3 -O- O2 #4 O=CN H1 #5 HNCO H2 #6 HO C1B #7 C=ON N1B #8 NC=O O2B #9 O=CN O1B #10 -O- H1B #11 HNCO H2B #12 HO # char C1 #1 0.630 N1 #2 -0.395 O1 #3 -0.435 O2 #4 -0.570 H1 #5 0.370 H2 #6 0.400 C1B #7 0.630 N1B #8 -0.395 O2B #9 -0.570 O1B #10 -0.435 H1B #11 0.370 H2B #12 0.400 # fchar C1 #1 0.000 N1 #2 0.000 O1 #3 0.000 O2 #4 0.000 H1 #5 0.000 H2 #6 0.000 C1B #7 0.000 N1B #8 0.000 O2B #9 0.000 O1B #10 0.000 H1B #11 0.000 H2B #12 0.000 model DUXWUO RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 1 PI PAIR ON SP2-N 3 SUBRING 1 has 6 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty S1 #1 15 C2 #2 1 N3 #3 10 N4 #4 9 C5 #5 3 C6 #6 37 C7 #7 37 C8 #8 37 C9 #9 37 C10 #10 37 C11 #11 37 C12 #12 3 C13 #13 1 O14 #14 7 S15 #15 17 O16 #16 7 C17 #17 1 H2 #18 5 H7 #19 5 H8 #20 5 H9 #21 5 H10 #22 5 H11 #23 5 H131 #24 5 H132 #25 5 H133 #26 5 H171 #27 5 H172 #28 5 H173 #29 5 # symb S1 #1 S C2 #2 CR N3 #3 NC=O N4 #4 N=C C5 #5 C=N C6 #6 CB C7 #7 CB C8 #8 CB C9 #9 CB C10 #10 CB C11 #11 CB C12 #12 C=ON C13 #13 CR O14 #14 O=CN S15 #15 S=O O16 #16 O=S C17 #17 CR H2 #18 HC H7 #19 HC H8 #20 HC H9 #21 HC H10 #22 HC H11 #23 HC H131 #24 HC H132 #25 HC H133 #26 HC H171 #27 HC H172 #28 HC H173 #29 HC # char S1 #1 -0.371 C2 #2 0.674 N3 #3 -0.298 N4 #4 -0.512 C5 #5 0.687 C6 #6 -0.143 C7 #7 -0.150 C8 #8 -0.150 C9 #9 -0.150 C10 #10 -0.150 C11 #11 -0.150 C12 #12 0.569 C13 #13 0.061 O14 #14 -0.570 S15 #15 0.211 O16 #16 -0.500 C17 #17 0.194 H2 #18 0.000 H7 #19 0.150 H8 #20 0.150 H9 #21 0.150 H10 #22 0.150 H11 #23 0.150 H131 #24 0.000 H132 #25 0.000 H133 #26 0.000 H171 #27 0.000 H172 #28 0.000 H173 #29 0.000 # fchar S1 #1 0.000 C2 #2 0.000 N3 #3 0.000 N4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 C10 #10 0.000 C11 #11 0.000 C12 #12 0.000 C13 #13 0.000 O14 #14 0.000 S15 #15 0.000 O16 #16 0.000 C17 #17 0.000 H2 #18 0.000 H7 #19 0.000 H8 #20 0.000 H9 #21 0.000 H10 #22 0.000 H11 #23 0.000 H131 #24 0.000 H132 #25 0.000 H133 #26 0.000 H171 #27 0.000 H172 #28 0.000 H173 #29 0.000 model DUXXAV RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 3 SUBRING 1 has 4 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty S1 #1 17 C2 #2 1 N3 #3 10 N4 #4 9 C5 #5 3 C6 #6 37 C7 #7 37 C8 #8 37 C9 #9 37 C10 #10 37 C11 #11 37 C12 #12 3 C13 #13 1 O14 #14 7 S15 #15 17 O16 #16 7 C17 #17 1 O18 #18 7 H2 #19 5 H11 #20 5 H10 #21 5 H9 #22 5 H8 #23 5 H7 #24 5 H131 #25 5 H132 #26 5 H133 #27 5 H171 #28 5 H172 #29 5 H173 #30 5 # symb S1 #1 S=O C2 #2 CR N3 #3 NC=O N4 #4 N=C C5 #5 C=N C6 #6 CB C7 #7 CB C8 #8 CB C9 #9 CB C10 #10 CB C11 #11 CB C12 #12 C=ON C13 #13 CR O14 #14 O=CN S15 #15 S=O O16 #16 O=S C17 #17 CR O18 #18 O=S H2 #19 HC H11 #20 HC H10 #21 HC H9 #22 HC H8 #23 HC H7 #24 HC H131 #25 HC H132 #26 HC H133 #27 HC H171 #28 HC H172 #29 HC H173 #30 HC # char S1 #1 0.211 C2 #2 0.637 N3 #3 -0.298 N4 #4 -0.512 C5 #5 0.642 C6 #6 -0.143 C7 #7 -0.150 C8 #8 -0.150 C9 #9 -0.150 C10 #10 -0.150 C11 #11 -0.150 C12 #12 0.569 C13 #13 0.061 O14 #14 -0.570 S15 #15 0.211 O16 #16 -0.500 C17 #17 0.194 O18 #18 -0.500 H2 #19 0.000 H11 #20 0.150 H10 #21 0.150 H9 #22 0.150 H8 #23 0.150 H7 #24 0.150 H131 #25 0.000 H132 #26 0.000 H133 #27 0.000 H171 #28 0.000 H172 #29 0.000 H173 #30 0.000 # fchar S1 #1 0.000 C2 #2 0.000 N3 #3 0.000 N4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 C10 #10 0.000 C11 #11 0.000 C12 #12 0.000 C13 #13 0.000 O14 #14 0.000 S15 #15 0.000 O16 #16 0.000 C17 #17 0.000 O18 #18 0.000 H2 #19 0.000 H11 #20 0.000 H10 #21 0.000 H9 #22 0.000 H8 #23 0.000 H7 #24 0.000 H131 #25 0.000 H132 #26 0.000 H133 #27 0.000 H171 #28 0.000 H172 #29 0.000 H173 #30 0.000 model DUYNOA RING 1 HAS 3 SUBRINGS PI PAIR ON O OR S 2 PI PAIR ON SP2-N 9 PI PAIR ON SP2-N 4 SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 9 SUBRING 2 has 2 PI electrons PI PAIR ON SP2-N 4 SUBRING 3 has 2 PI electrons # ty C1 #1 1 O2 #2 6 C3 #3 1 N4 #4 8 C5 #5 1 C6 #6 1 C7 #7 1 C8 #8 1 N9 #9 8 C10 #10 1 C11 #11 1 C31 #12 1 N41 #13 8 C51 #14 1 C71 #15 1 N91 #16 8 H411 #17 23 H412 #18 23 H911 #19 23 H912 #20 23 H61 #21 5 H62 #22 5 H81 #23 5 H82 #24 5 H101 #25 5 H102 #26 5 H111 #27 5 H112 #28 5 H113 #29 5 H311 #30 5 H312 #31 5 H313 #32 5 H711 #33 5 H712 #34 5 H713 #35 5 H511 #36 5 H512 #37 5 H513 #38 5 # symb C1 #1 CR O2 #2 OR C3 #3 CR N4 #4 NR C5 #5 CR C6 #6 CR C7 #7 CR C8 #8 CR N9 #9 NR C10 #10 CR C11 #11 CR C31 #12 CR N41 #13 NR C51 #14 CR C71 #15 CR N91 #16 NR H411 #17 HNR H412 #18 HNR H911 #19 HNR H912 #20 HNR H61 #21 HC H62 #22 HC H81 #23 HC H82 #24 HC H101 #25 HC H102 #26 HC H111 #27 HC H112 #28 HC H113 #29 HC H311 #30 HC H312 #31 HC H313 #32 HC H711 #33 HC H712 #34 HC H713 #35 HC H511 #36 HC H512 #37 HC H513 #38 HC # char C1 #1 0.550 O2 #2 -0.560 C3 #3 0.550 N4 #4 -0.540 C5 #5 0.540 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 N9 #9 -0.540 C10 #10 0.000 C11 #11 0.000 C31 #12 0.000 N41 #13 -0.720 C51 #14 0.000 C71 #15 0.000 N91 #16 -0.720 H411 #17 0.360 H412 #18 0.360 H911 #19 0.360 H912 #20 0.360 H61 #21 0.000 H62 #22 0.000 H81 #23 0.000 H82 #24 0.000 H101 #25 0.000 H102 #26 0.000 H111 #27 0.000 H112 #28 0.000 H113 #29 0.000 H311 #30 0.000 H312 #31 0.000 H313 #32 0.000 H711 #33 0.000 H712 #34 0.000 H713 #35 0.000 H511 #36 0.000 H512 #37 0.000 H513 #38 0.000 # fchar C1 #1 0.000 O2 #2 0.000 C3 #3 0.000 N4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 N9 #9 0.000 C10 #10 0.000 C11 #11 0.000 C31 #12 0.000 N41 #13 0.000 C51 #14 0.000 C71 #15 0.000 N91 #16 0.000 H411 #17 0.000 H412 #18 0.000 H911 #19 0.000 H912 #20 0.000 H61 #21 0.000 H62 #22 0.000 H81 #23 0.000 H82 #24 0.000 H101 #25 0.000 H102 #26 0.000 H111 #27 0.000 H112 #28 0.000 H113 #29 0.000 H311 #30 0.000 H312 #31 0.000 H313 #32 0.000 H711 #33 0.000 H712 #34 0.000 H713 #35 0.000 H511 #36 0.000 H512 #37 0.000 H513 #38 0.000 model DUYPES RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty O4 #1 6 O5 #2 7 N1 #3 55 N2 #4 55 C2 #5 1 C3 #6 1 C4 #7 1 C5 #8 1 C6 #9 57 C7 #10 2 C8 #11 2 C9 #12 3 C10 #13 37 C11 #14 37 C12 #15 37 C13 #16 37 C14 #17 37 C15 #18 37 C16 #19 37 C17 #20 37 C18 #21 37 C19 #22 37 C20 #23 37 C21 #24 37 H22 #25 5 H23 #26 5 H24 #27 5 H31 #28 5 H32 #29 5 H33 #30 5 H41 #31 5 H42 #32 5 H43 #33 5 H51 #34 5 H52 #35 5 H53 #36 5 H8 #37 5 H11 #38 5 H12 #39 5 H13 #40 5 H14 #41 5 H15 #42 5 H17 #43 5 H18 #44 5 H19 #45 5 H20 #46 5 H21 #47 5 # symb O4 #1 OC=C O5 #2 O=CR N1 #3 NCN+ N2 #4 NCN+ C2 #5 CR C3 #6 CR C4 #7 CR C5 #8 CR C6 #9 CNN+ C7 #10 C=C C8 #11 C=C C9 #12 C=OR C10 #13 CB C11 #14 CB C12 #15 CB C13 #16 CB C14 #17 CB C15 #18 CB C16 #19 CB C17 #20 CB C18 #21 CB C19 #22 CB C20 #23 CB C21 #24 CB H22 #25 HC H23 #26 HC H24 #27 HC H31 #28 HC H32 #29 HC H33 #30 HC H41 #31 HC H42 #32 HC H43 #33 HC H51 #34 HC H52 #35 HC H53 #36 HC H8 #37 HC H11 #38 HC H12 #39 HC H13 #40 HC H14 #41 HC H15 #42 HC H17 #43 HC H18 #44 HC H19 #45 HC H20 #46 HC H21 #47 HC # char O4 #1 -0.215 O5 #2 -0.570 N1 #3 -0.833 N2 #4 -0.833 C2 #5 0.489 C3 #6 0.489 C4 #7 0.489 C5 #8 0.489 C6 #9 0.847 C7 #10 0.048 C8 #11 -0.136 C9 #12 0.469 C10 #13 0.028 C11 #14 -0.150 C12 #15 -0.150 C13 #16 -0.150 C14 #17 -0.150 C15 #18 -0.150 C16 #19 0.086 C17 #20 -0.150 C18 #21 -0.150 C19 #22 -0.150 C20 #23 -0.150 C21 #24 -0.150 H22 #25 0.000 H23 #26 0.000 H24 #27 0.000 H31 #28 0.000 H32 #29 0.000 H33 #30 0.000 H41 #31 0.000 H42 #32 0.000 H43 #33 0.000 H51 #34 0.000 H52 #35 0.000 H53 #36 0.000 H8 #37 0.150 H11 #38 0.150 H12 #39 0.150 H13 #40 0.150 H14 #41 0.150 H15 #42 0.150 H17 #43 0.150 H18 #44 0.150 H19 #45 0.150 H20 #46 0.150 H21 #47 0.150 # fchar O4 #1 0.000 O5 #2 0.000 N1 #3 0.500 N2 #4 0.500 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 C9 #12 0.000 C10 #13 0.000 C11 #14 0.000 C12 #15 0.000 C13 #16 0.000 C14 #17 0.000 C15 #18 0.000 C16 #19 0.000 C17 #20 0.000 C18 #21 0.000 C19 #22 0.000 C20 #23 0.000 C21 #24 0.000 H22 #25 0.000 H23 #26 0.000 H24 #27 0.000 H31 #28 0.000 H32 #29 0.000 H33 #30 0.000 H41 #31 0.000 H42 #32 0.000 H43 #33 0.000 H51 #34 0.000 H52 #35 0.000 H53 #36 0.000 H8 #37 0.000 H11 #38 0.000 H12 #39 0.000 H13 #40 0.000 H14 #41 0.000 H15 #42 0.000 H17 #43 0.000 H18 #44 0.000 H19 #45 0.000 H20 #46 0.000 H21 #47 0.000 model DUYRAQ RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 3 PI PAIR ON SP2-N 5 SUBRING 1 has 4 PI electrons # ty P1 #1 26 P2 #2 26 N1 #3 8 H1 #4 23 N2 #5 8 H2 #6 23 C1 #7 1 C2 #8 1 C3 #9 1 C4 #10 1 C5 #11 1 C6 #12 1 C7 #13 1 C8 #14 1 C9 #15 1 H11 #16 5 H12 #17 5 H31 #18 5 H32 #19 5 H33 #20 5 H41 #21 5 H42 #22 5 H43 #23 5 H51 #24 5 H52 #25 5 H53 #26 5 H71 #27 5 H72 #28 5 H73 #29 5 H81 #30 5 H82 #31 5 H83 #32 5 H91 #33 5 H92 #34 5 H93 #35 5 # symb P1 #1 P P2 #2 P N1 #3 NR H1 #4 HNR N2 #5 NR H2 #6 HNR C1 #7 CR C2 #8 CR C3 #9 CR C4 #10 CR C5 #11 CR C6 #12 CR C7 #13 CR C8 #14 CR C9 #15 CR H11 #16 HC H12 #17 HC H31 #18 HC H32 #19 HC H33 #20 HC H41 #21 HC H42 #22 HC H43 #23 HC H51 #24 HC H52 #25 HC H53 #26 HC H71 #27 HC H72 #28 HC H73 #29 HC H81 #30 HC H82 #31 HC H83 #32 HC H91 #33 HC H92 #34 HC H93 #35 HC # char P1 #1 -0.223 P2 #2 -0.223 N1 #3 -0.471 H1 #4 0.360 N2 #5 -0.471 H2 #6 0.360 C1 #7 0.334 C2 #8 0.167 C3 #9 0.000 C4 #10 0.000 C5 #11 0.000 C6 #12 0.167 C7 #13 0.000 C8 #14 0.000 C9 #15 0.000 H11 #16 0.000 H12 #17 0.000 H31 #18 0.000 H32 #19 0.000 H33 #20 0.000 H41 #21 0.000 H42 #22 0.000 H43 #23 0.000 H51 #24 0.000 H52 #25 0.000 H53 #26 0.000 H71 #27 0.000 H72 #28 0.000 H73 #29 0.000 H81 #30 0.000 H82 #31 0.000 H83 #32 0.000 H91 #33 0.000 H92 #34 0.000 H93 #35 0.000 # fchar P1 #1 0.000 P2 #2 0.000 N1 #3 0.000 H1 #4 0.000 N2 #5 0.000 H2 #6 0.000 C1 #7 0.000 C2 #8 0.000 C3 #9 0.000 C4 #10 0.000 C5 #11 0.000 C6 #12 0.000 C7 #13 0.000 C8 #14 0.000 C9 #15 0.000 H11 #16 0.000 H12 #17 0.000 H31 #18 0.000 H32 #19 0.000 H33 #20 0.000 H41 #21 0.000 H42 #22 0.000 H43 #23 0.000 H51 #24 0.000 H52 #25 0.000 H53 #26 0.000 H71 #27 0.000 H72 #28 0.000 H73 #29 0.000 H81 #30 0.000 H82 #31 0.000 H83 #32 0.000 H91 #33 0.000 H92 #34 0.000 H93 #35 0.000 model FACMIF RING 1 HAS 3 SUBRINGS PI PAIR ON SP2-N 3 SUBRING 1 has 4 PI electrons SUBRING 2 has 0 PI electrons SUBRING 3 has 2 PI electrons # ty P1 #1 26 O1 #2 7 N1 #3 10 N2 #4 9 C1 #5 3 C2 #6 1 C3 #7 3 C4 #8 1 C5 #9 1 C6 #10 1 C7 #11 1 C8 #12 1 C9 #13 2 C10 #14 2 H21 #15 5 H22 #16 5 H23 #17 5 H41 #18 5 H42 #19 5 H43 #20 5 H5 #21 5 H6 #22 5 H71 #23 5 H72 #24 5 H8 #25 5 H9 #26 5 H10 #27 5 # symb P1 #1 P O1 #2 O=CN N1 #3 NC=O N2 #4 N=C C1 #5 C=ON C2 #6 CR C3 #7 C=N C4 #8 CR C5 #9 CR C6 #10 CR C7 #11 CR C8 #12 CR C9 #13 C=C C10 #14 C=C H21 #15 HC H22 #16 HC H23 #17 HC H41 #18 HC H42 #19 HC H43 #20 HC H5 #21 HC H6 #22 HC H71 #23 HC H72 #24 HC H8 #25 HC H9 #26 HC H10 #27 HC # char P1 #1 -0.232 O1 #2 -0.570 N1 #3 -0.100 N2 #4 -0.512 C1 #5 0.569 C2 #6 0.061 C3 #7 0.328 C4 #8 0.061 C5 #9 0.228 C6 #10 0.138 C7 #11 0.000 C8 #12 0.305 C9 #13 -0.288 C10 #14 -0.288 H21 #15 0.000 H22 #16 0.000 H23 #17 0.000 H41 #18 0.000 H42 #19 0.000 H43 #20 0.000 H5 #21 0.000 H6 #22 0.000 H71 #23 0.000 H72 #24 0.000 H8 #25 0.000 H9 #26 0.150 H10 #27 0.150 # fchar P1 #1 0.000 O1 #2 0.000 N1 #3 0.000 N2 #4 0.000 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000 C9 #13 0.000 C10 #14 0.000 H21 #15 0.000 H22 #16 0.000 H23 #17 0.000 H41 #18 0.000 H42 #19 0.000 H43 #20 0.000 H5 #21 0.000 H6 #22 0.000 H71 #23 0.000 H72 #24 0.000 H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 model FACREG RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 10 SUBRING 1 has 2 PI electrons # ty C1 #1 1 N1 #2 45 O10 #3 32 O20 #4 32 C2 #5 1 O2 #6 6 C3 #7 1 O3 #8 6 C4 #9 1 O4 #10 6 C5 #11 1 H1 #12 5 H2 #13 5 H20 #14 21 H3 #15 5 H30 #16 21 H4 #17 5 H51 #18 5 H52 #19 5 H50 #20 21 O5 #21 6 # symb C1 #1 CR N1 #2 NO2 O10 #3 O2N O20 #4 O2N C2 #5 CR O2 #6 OR C3 #7 CR O3 #8 OR C4 #9 CR O4 #10 OR C5 #11 CR H1 #12 HC H2 #13 HC H20 #14 HOR H3 #15 HC H30 #16 HOR H4 #17 HC H51 #18 HC H52 #19 HC H50 #20 HOR O5 #21 OR # char C1 #1 0.520 N1 #2 0.800 O10 #3 -0.520 O20 #4 -0.520 C2 #5 0.280 O2 #6 -0.680 C3 #7 0.280 O3 #8 -0.680 C4 #9 0.280 O4 #10 -0.560 C5 #11 0.280 H1 #12 0.000 H2 #13 0.000 H20 #14 0.400 H3 #15 0.000 H30 #16 0.400 H4 #17 0.000 H51 #18 0.000 H52 #19 0.000 H50 #20 0.400 O5 #21 -0.680 # fchar C1 #1 0.000 N1 #2 0.000 O10 #3 0.000 O20 #4 0.000 C2 #5 0.000 O2 #6 0.000 C3 #7 0.000 O3 #8 0.000 C4 #9 0.000 O4 #10 0.000 C5 #11 0.000 H1 #12 0.000 H2 #13 0.000 H20 #14 0.000 H3 #15 0.000 H30 #16 0.000 H4 #17 0.000 H51 #18 0.000 H52 #19 0.000 H50 #20 0.000 O5 #21 0.000 model FACYAJ RING 1 HAS 3 SUBRINGS PI PAIR ON O OR S 2 SUBRING 1 has 6 PI electrons SUBRING 2 has 4 PI electrons PI PAIR ON O OR S 13 PI PAIR ON O OR S 12 SUBRING 3 has 4 PI electrons SUBRING 1 IS AROMATIC EXOCYCLIC MULT BOND 4 3 EXOCYCLIC MULT BOND 9 1 SUBRING 2 ALSO RECOGNIZED AS AROMATIC # ty C11 #1 63 O21 #2 59 C31 #3 63 C311 #4 64 C41 #5 37 C51 #6 37 C61 #7 37 C71 #8 37 C711 #9 64 C81 #10 4 N91 #11 42 O101 #12 6 O111 #13 6 C121 #14 1 H31 #15 5 H41 #16 5 H71 #17 5 H211 #18 5 H221 #19 5 # symb C11 #1 C5A O21 #2 OFUR C31 #3 C5A C311 #4 C5B C41 #5 CB C51 #6 CB C61 #7 CB C71 #8 CB C711 #9 C5B C81 #10 CSP N91 #11 NSP O101 #12 OC=C O111 #13 OC=C C121 #14 CR H31 #15 HC H41 #16 HC H71 #17 HC H211 #18 HC H221 #19 HC # char C11 #1 0.160 O21 #2 -0.280 C31 #3 -0.010 C311 #4 0.000 C41 #5 -0.150 C51 #6 0.083 C61 #7 0.083 C71 #8 -0.150 C711 #9 0.000 C81 #10 0.537 N91 #11 -0.557 O101 #12 -0.363 O111 #13 -0.363 C121 #14 0.560 H31 #15 0.150 H41 #16 0.150 H71 #17 0.150 H211 #18 0.000 H221 #19 0.000 # fchar C11 #1 0.000 O21 #2 0.000 C31 #3 0.000 C311 #4 0.000 C41 #5 0.000 C51 #6 0.000 C61 #7 0.000 C71 #8 0.000 C711 #9 0.000 C81 #10 0.000 N91 #11 0.000 O101 #12 0.000 O111 #13 0.000 C121 #14 0.000 H31 #15 0.000 H41 #16 0.000 H71 #17 0.000 H211 #18 0.000 H221 #19 0.000 model FADMIG RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 1 PI PAIR ON SP2-N 2 SUBRING 1 has 6 PI electrons SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC # ty N1 #1 40 N2 #2 10 C3 #3 3 C31 #4 37 C4 #5 37 C5 #6 37 C6 #7 37 C7 #8 37 C71 #9 37 O9 #10 7 H1 #11 28 H2 #12 28 H4 #13 5 H5 #14 5 H6 #15 5 H7 #16 5 # symb N1 #1 NC=C N2 #2 NC=O C3 #3 C=ON C31 #4 CB C4 #5 CB C5 #6 CB C6 #7 CB C7 #8 CB C71 #9 CB O9 #10 O=CN H1 #11 HNCC H2 #12 HNCO H4 #13 HC H5 #14 HC H6 #15 HC H7 #16 HC # char N1 #1 -0.520 N2 #2 -0.410 C3 #3 0.544 C31 #4 0.086 C4 #5 -0.150 C5 #6 -0.150 C6 #7 -0.150 C7 #8 -0.150 C71 #9 0.100 O9 #10 -0.570 H1 #11 0.400 H2 #12 0.370 H4 #13 0.150 H5 #14 0.150 H6 #15 0.150 H7 #16 0.150 # fchar N1 #1 0.000 N2 #2 0.000 C3 #3 0.000 C31 #4 0.000 C4 #5 0.000 C5 #6 0.000 C6 #7 0.000 C7 #8 0.000 C71 #9 0.000 O9 #10 0.000 H1 #11 0.000 H2 #12 0.000 H4 #13 0.000 H5 #14 0.000 H6 #15 0.000 H7 #16 0.000 model FADVEL # ty S1 #1 18 S2 #2 18 S3 #3 18 O1 #4 32 O2 #5 32 O3 #6 6 O4 #7 32 O5 #8 32 O6 #9 32 O7 #10 32 N1 #11 43 C1 #12 1 C2 #13 1 C3 #14 1 H1 #15 5 H2 #16 5 H3 #17 5 H4 #18 5 H5 #19 5 H6 #20 5 H7 #21 5 H8 #22 5 H9 #23 5 # symb S1 #1 SO2N S2 #2 SO3 S3 #3 SO2N O1 #4 O2S O2 #5 O2S O3 #6 OSO2 O4 #7 O2S O5 #8 O2S O6 #9 O2S O7 #10 O2S N1 #11 NSO2 C1 #12 CR C2 #13 CR C3 #14 CR H1 #15 HC H2 #16 HC H3 #17 HC H4 #18 HC H5 #19 HC H6 #20 HC H7 #21 HC H8 #22 HC H9 #23 HC # char S1 #1 1.333 S2 #2 1.379 S3 #3 1.333 O1 #4 -0.650 O2 #5 -0.650 O3 #6 -0.101 O4 #7 -0.650 O5 #8 -0.650 O6 #9 -0.650 O7 #10 -0.650 N1 #11 -0.359 C1 #12 0.105 C2 #13 0.105 C3 #14 0.105 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 H9 #23 0.000 # fchar S1 #1 0.000 S2 #2 0.000 S3 #3 0.000 O1 #4 0.000 O2 #5 0.000 O3 #6 0.000 O4 #7 0.000 O5 #8 0.000 O6 #9 0.000 O7 #10 0.000 N1 #11 0.000 C1 #12 0.000 C2 #13 0.000 C3 #14 0.000 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 H9 #23 0.000 model FADVUB # ty S1 #1 18 O1 #2 32 N1 #3 48 C1 #4 1 C2 #5 1 C3 #6 1 C4 #7 1 N2 #8 34 C5 #9 41 O2 #10 32 O3 #11 32 H1 #12 28 H2 #13 5 H3 #14 5 H4 #15 5 H5 #16 5 H6 #17 5 H7 #18 5 H8 #19 5 H9 #20 5 H10 #21 36 H11 #22 36 H12 #23 36 # symb S1 #1 SNO O1 #2 O-S N1 #3 NSO C1 #4 CR C2 #5 CR C3 #6 CR C4 #7 CR N2 #8 NR+ C5 #9 CO2M O2 #10 O2CM O3 #11 O2CM H1 #12 HNSO H2 #13 HC H3 #14 HC H4 #15 HC H5 #16 HC H6 #17 HC H7 #18 HC H8 #19 HC H9 #20 HC H10 #21 HNR+ H11 #22 HNR+ H12 #23 HNR+ # char S1 #1 1.029 O1 #2 -0.650 N1 #3 -0.990 C1 #4 0.105 C2 #5 0.105 C3 #6 0.000 C4 #7 0.397 N2 #8 -0.853 C5 #9 0.906 O2 #10 -0.900 O3 #11 -0.900 H1 #12 0.400 H2 #13 0.000 H3 #14 0.000 H4 #15 0.000 H5 #16 0.000 H6 #17 0.000 H7 #18 0.000 H8 #19 0.000 H9 #20 0.000 H10 #21 0.450 H11 #22 0.450 H12 #23 0.450 # fchar S1 #1 0.000 O1 #2 0.000 N1 #3 0.000 C1 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 N2 #8 1.000 C5 #9 0.000 O2 #10 -0.500 O3 #11 -0.500 H1 #12 0.000 H2 #13 0.000 H3 #14 0.000 H4 #15 0.000 H5 #16 0.000 H6 #17 0.000 H7 #18 0.000 H8 #19 0.000 H9 #20 0.000 H10 #21 0.000 H11 #22 0.000 H12 #23 0.000 model FAGBUK # ty P1 #1 25 O1 #2 32 N1 #3 55 N2 #4 55 C1 #5 57 C2 #6 1 C3 #7 1 C4 #8 1 C5 #9 1 H21 #10 5 H22 #11 5 H23 #12 5 H31 #13 5 H32 #14 5 H33 #15 5 H41 #16 5 H42 #17 5 H43 #18 5 H51 #19 5 H52 #20 5 H53 #21 5 O1A #22 32 C1A #23 57 N1A #24 55 N2A #25 55 C2A #26 1 C3A #27 1 C4A #28 1 C5A #29 1 H21A #30 5 H22A #31 5 H23A #32 5 H31A #33 5 H32A #34 5 H33A #35 5 H41A #36 5 H42A #37 5 H43A #38 5 H51A #39 5 H52A #40 5 H53A #41 5 # symb P1 #1 PO2 O1 #2 O2P N1 #3 NCN+ N2 #4 NCN+ C1 #5 CNN+ C2 #6 CR C3 #7 CR C4 #8 CR C5 #9 CR H21 #10 HC H22 #11 HC H23 #12 HC H31 #13 HC H32 #14 HC H33 #15 HC H41 #16 HC H42 #17 HC H43 #18 HC H51 #19 HC H52 #20 HC H53 #21 HC O1A #22 O2P C1A #23 CNN+ N1A #24 NCN+ N2A #25 NCN+ C2A #26 CR C3A #27 CR C4A #28 CR C5A #29 CR H21A #30 HC H22A #31 HC H23A #32 HC H31A #33 HC H32A #34 HC H33A #35 HC H41A #36 HC H42A #37 HC H43A #38 HC H51A #39 HC H52A #40 HC H53A #41 HC # char P1 #1 1.134 O1 #2 -0.950 N1 #3 -0.833 N2 #4 -0.833 C1 #5 0.592 C2 #6 0.489 C3 #7 0.489 C4 #8 0.489 C5 #9 0.489 H21 #10 0.000 H22 #11 0.000 H23 #12 0.000 H31 #13 0.000 H32 #14 0.000 H33 #15 0.000 H41 #16 0.000 H42 #17 0.000 H43 #18 0.000 H51 #19 0.000 H52 #20 0.000 H53 #21 0.000 O1A #22 -0.950 C1A #23 0.592 N1A #24 -0.833 N2A #25 -0.833 C2A #26 0.489 C3A #27 0.489 C4A #28 0.489 C5A #29 0.489 H21A #30 0.000 H22A #31 0.000 H23A #32 0.000 H31A #33 0.000 H32A #34 0.000 H33A #35 0.000 H41A #36 0.000 H42A #37 0.000 H43A #38 0.000 H51A #39 0.000 H52A #40 0.000 H53A #41 0.000 # fchar P1 #1 0.000 O1 #2 -0.500 N1 #3 0.500 N2 #4 0.500 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 H21 #10 0.000 H22 #11 0.000 H23 #12 0.000 H31 #13 0.000 H32 #14 0.000 H33 #15 0.000 H41 #16 0.000 H42 #17 0.000 H43 #18 0.000 H51 #19 0.000 H52 #20 0.000 H53 #21 0.000 O1A #22 -0.500 C1A #23 0.000 N1A #24 0.500 N2A #25 0.500 C2A #26 0.000 C3A #27 0.000 C4A #28 0.000 C5A #29 0.000 H21A #30 0.000 H22A #31 0.000 H23A #32 0.000 H31A #33 0.000 H32A #34 0.000 H33A #35 0.000 H41A #36 0.000 H42A #37 0.000 H43A #38 0.000 H51A #39 0.000 H52A #40 0.000 H53A #41 0.000 model FAGCOF RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 4-MEMBERED RING RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty S1 #1 18 O1 #2 7 O2 #3 32 O3 #4 32 N1 #5 43 C2 #6 3 C3 #7 20 C4 #8 20 C5 #9 37 C6 #10 37 C7 #11 37 C8 #12 37 C9 #13 37 C10 #14 37 C12 #15 1 H31 #16 5 H32 #17 5 H4 #18 5 H6 #19 5 H7 #20 5 H8 #21 5 H9 #22 5 H10 #23 5 H121 #24 5 H122 #25 5 H123 #26 5 # symb S1 #1 SO2N O1 #2 O=CN O2 #3 O2S O3 #4 O2S N1 #5 NSO2 C2 #6 C=ON C3 #7 CR4R C4 #8 CR4R C5 #9 CB C6 #10 CB C7 #11 CB C8 #12 CB C9 #13 CB C10 #14 CB C12 #15 CR H31 #16 HC H32 #17 HC H4 #18 HC H6 #19 HC H7 #20 HC H8 #21 HC H9 #22 HC H10 #23 HC H121 #24 HC H122 #25 HC H123 #26 HC # char S1 #1 1.333 O1 #2 -0.570 O2 #3 -0.650 O3 #4 -0.650 N1 #5 -0.681 C2 #6 0.753 C3 #7 0.053 C4 #8 0.415 C5 #9 -0.108 C6 #10 -0.150 C7 #11 -0.150 C8 #12 -0.150 C9 #13 -0.150 C10 #14 -0.150 C12 #15 0.105 H31 #16 0.000 H32 #17 0.000 H4 #18 0.000 H6 #19 0.150 H7 #20 0.150 H8 #21 0.150 H9 #22 0.150 H10 #23 0.150 H121 #24 0.000 H122 #25 0.000 H123 #26 0.000 # fchar S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 O3 #4 0.000 N1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000 C9 #13 0.000 C10 #14 0.000 C12 #15 0.000 H31 #16 0.000 H32 #17 0.000 H4 #18 0.000 H6 #19 0.000 H7 #20 0.000 H8 #21 0.000 H9 #22 0.000 H10 #23 0.000 H121 #24 0.000 H122 #25 0.000 H123 #26 0.000 model FAGLII RING 1 HAS 2 SUBRINGS PI PAIR ON O OR S 3 PI PAIR ON O OR S 4 SUBRING 1 has 4 PI electrons SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC # ty CL1 #1 12 P1 #2 26 O1 #3 6 O2 #4 6 C1 #5 37 C2 #6 37 C3 #7 37 C4 #8 37 C5 #9 37 C6 #10 37 H2 #11 5 H3 #12 5 H4 #13 5 H5 #14 5 # symb CL1 #1 CL P1 #2 P O1 #3 OPO O2 #4 OPO C1 #5 CB C2 #6 CB C3 #7 CB C4 #8 CB C5 #9 CB C6 #10 CB H2 #11 HC H3 #12 HC H4 #13 HC H5 #14 HC # char CL1 #1 -0.211 P1 #2 0.413 O1 #3 -0.183 O2 #4 -0.183 C1 #5 0.083 C2 #6 -0.150 C3 #7 -0.150 C4 #8 -0.150 C5 #9 -0.150 C6 #10 0.083 H2 #11 0.150 H3 #12 0.150 H4 #13 0.150 H5 #14 0.150 # fchar CL1 #1 0.000 P1 #2 0.000 O1 #3 0.000 O2 #4 0.000 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 H2 #11 0.000 H3 #12 0.000 H4 #13 0.000 H5 #14 0.000 model FAGVEO RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 4-MEMBERED RING # ty O1 #1 7 O2 #2 7 O3 #3 7 O4 #4 7 C1 #5 3 C2 #6 3 C3 #7 3 C4 #8 3 # symb O1 #1 O=CR O2 #2 O=CR O3 #3 O=CR O4 #4 O=CR C1 #5 C=OR C2 #6 C=OR C3 #7 C=OR C4 #8 C=OR # char O1 #1 -0.570 O2 #2 -0.570 O3 #3 -0.570 O4 #4 -0.570 C1 #5 0.570 C2 #6 0.570 C3 #7 0.570 C4 #8 0.570 # fchar O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 O4 #4 0.000 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 model FAGZOC RING 1 HAS 1 SUBRINGS SUBRING 1 has 4 PI electrons # ty BR1 #1 13 O1 #2 35 O2 #3 7 C1 #4 2 C2 #5 3 C3 #6 2 C2M #7 3 C1M #8 2 O2M #9 7 C3M #10 2 O1M #11 35 BR1M #12 13 # symb BR1 #1 BR O1 #2 OM2 O2 #3 O=CR C1 #4 C=C C2 #5 C=OR C3 #6 C=C C2M #7 C=OR C1M #8 C=C O2M #9 O=CR C3M #10 C=C O1M #11 OM2 BR1M #12 BR # char BR1 #1 -0.110 O1 #2 -0.850 O2 #3 -0.570 C1 #4 -0.136 C2 #5 0.541 C3 #6 0.124 C2M #7 0.541 C1M #8 -0.136 O2M #9 -0.570 C3M #10 0.124 O1M #11 -0.850 BR1M #12 -0.110 # fchar BR1 #1 0.000 O1 #2 -1.000 O2 #3 0.000 C1 #4 0.000 C2 #5 0.000 C3 #6 0.000 C2M #7 0.000 C1M #8 0.000 O2M #9 0.000 C3M #10 0.000 O1M #11 -1.000 BR1M #12 0.000 model FAHPUZ RING 1 HAS 4 SUBRINGS PI PAIR ON SP2-N 4 PI PAIR ON SP2-N 16 SUBRING 1 has 4 PI electrons PI PAIR ON SP2-N 4 SUBRING 2 has 2 PI electrons SUBRING 3 has 6 PI electrons PI PAIR ON SP2-N 16 SUBRING 4 has 4 PI electrons SUBRING 3 IS AROMATIC EXOCYCLIC MULT BOND 5 6 EXOCYCLIC MULT BOND 10 9 # ty S1 #1 18 O1 #2 32 O2 #3 32 N1 #4 43 C1 #5 37 C2 #6 37 C3 #7 37 C4 #8 37 C5 #9 37 C6 #10 37 C7 #11 1 C8 #12 1 C9 #13 2 C10 #14 2 C11 #15 1 N2 #16 8 C12 #17 1 H2 #18 5 H3 #19 5 H4 #20 5 H5 #21 5 H7 #22 5 H8 #23 5 H9 #24 5 H10 #25 5 H11 #26 5 H121 #27 5 H122 #28 5 H13 #29 23 # symb S1 #1 SO2N O1 #2 O2S O2 #3 O2S N1 #4 NSO2 C1 #5 CB C2 #6 CB C3 #7 CB C4 #8 CB C5 #9 CB C6 #10 CB C7 #11 CR C8 #12 CR C9 #13 C=C C10 #14 C=C C11 #15 CR N2 #16 NR C12 #17 CR H2 #18 HC H3 #19 HC H4 #20 HC H5 #21 HC H7 #22 HC H8 #23 HC H9 #24 HC H10 #25 HC H11 #26 HC H121 #27 HC H122 #28 HC H13 #29 HNR # char S1 #1 1.333 O1 #2 -0.650 O2 #3 -0.650 N1 #4 -0.693 C1 #5 0.199 C2 #6 -0.150 C3 #7 -0.150 C4 #8 -0.150 C5 #9 -0.150 C6 #10 -0.143 C7 #11 0.282 C8 #12 0.626 C9 #13 -0.288 C10 #14 -0.288 C11 #15 0.408 N2 #16 -0.900 C12 #17 0.105 H2 #18 0.150 H3 #19 0.150 H4 #20 0.150 H5 #21 0.150 H7 #22 0.000 H8 #23 0.000 H9 #24 0.150 H10 #25 0.150 H11 #26 0.000 H121 #27 0.000 H122 #28 0.000 H13 #29 0.360 # fchar S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 N1 #4 0.000 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000 C9 #13 0.000 C10 #14 0.000 C11 #15 0.000 N2 #16 0.000 C12 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000 H5 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000 H10 #25 0.000 H11 #26 0.000 H121 #27 0.000 H122 #28 0.000 H13 #29 0.000 model FAHSUC RING 1 HAS 2 SUBRINGS SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 7 PI PAIR ON SP2-N 9 SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC # ty N1 #1 38 C2 #2 37 N3 #3 58 C4 #4 37 C5 #5 37 C6 #6 37 N7 #7 10 C8 #8 3 N9 #9 10 O10 #10 7 C11 #11 1 C12 #12 1 N13 #13 40 C14 #14 1 H1 #15 5 H2 #16 5 H3 #17 5 H4 #18 5 H5 #19 5 H6 #20 28 H7 #21 5 H8 #22 5 H9 #23 28 H5L #24 5 H1L #25 5 H4L #26 5 # symb N1 #1 NPYD C2 #2 CB N3 #3 NPD+ C4 #4 CB C5 #5 CB C6 #6 CB N7 #7 NC=O C8 #8 CONN N9 #9 NC=O O10 #10 O=CN C11 #11 CR C12 #12 CR N13 #13 NC=N C14 #14 CR H1 #15 HC H2 #16 HC H3 #17 HC H4 #18 HC H5 #19 HC H6 #20 HNCO H7 #21 HC H8 #22 HC H9 #23 HNCN H5L #24 HC H1L #25 HC H4L #26 HC # char N1 #1 -0.620 C2 #2 0.521 N3 #3 -0.210 C4 #4 0.478 C5 #5 0.117 C6 #6 0.410 N7 #7 -0.547 C8 #8 0.690 N9 #9 -0.477 O10 #10 -0.570 C11 #11 0.300 C12 #12 0.488 N13 #13 -0.869 C14 #14 0.369 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.370 H7 #21 0.150 H8 #22 0.000 H9 #23 0.400 H5L #24 0.000 H1L #25 0.000 H4L #26 0.000 # fchar N1 #1 0.000 C2 #2 0.000 N3 #3 1.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 N7 #7 0.000 C8 #8 0.000 N9 #9 0.000 O10 #10 0.000 C11 #11 0.000 C12 #12 0.000 N13 #13 0.000 C14 #14 0.000 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 H9 #23 0.000 H5L #24 0.000 H1L #25 0.000 H4L #26 0.000 model FAHYUI RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty S1 #1 15 O1 #2 32 N1 #3 67 C1 #4 37 C2 #5 37 C3 #6 37 C4 #7 37 C5 #8 37 C6 #9 37 C7 #10 3 C8 #11 1 C9 #12 1 H2 #13 5 H3 #14 5 H4 #15 5 H5 #16 5 H6 #17 5 H81 #18 5 H82 #19 5 H83 #20 5 H91 #21 5 H92 #22 5 H93 #23 5 # symb S1 #1 S O1 #2 OXN N1 #3 N2OX C1 #4 CB C2 #5 CB C3 #6 CB C4 #7 CB C5 #8 CB C6 #9 CB C7 #10 C=N C8 #11 CR C9 #12 CR H2 #13 HC H3 #14 HC H4 #15 HC H5 #16 HC H6 #17 HC H81 #18 HC H82 #19 HC H83 #20 HC H91 #21 HC H92 #22 HC H93 #23 HC # char S1 #1 -0.371 O1 #2 -0.633 N1 #3 0.530 C1 #4 0.086 C2 #5 -0.150 C3 #6 -0.150 C4 #7 -0.150 C5 #8 -0.150 C6 #9 -0.150 C7 #10 0.059 C8 #11 0.230 C9 #12 0.099 H2 #13 0.150 H3 #14 0.150 H4 #15 0.150 H5 #16 0.150 H6 #17 0.150 H81 #18 0.000 H82 #19 0.000 H83 #20 0.000 H91 #21 0.000 H92 #22 0.000 H93 #23 0.000 # fchar S1 #1 0.000 O1 #2 0.000 N1 #3 0.000 C1 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 C9 #12 0.000 H2 #13 0.000 H3 #14 0.000 H4 #15 0.000 H5 #16 0.000 H6 #17 0.000 H81 #18 0.000 H82 #19 0.000 H83 #20 0.000 H91 #21 0.000 H92 #22 0.000 H93 #23 0.000 model FAHZET RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 2 PI PAIR ON SP2-N 6 SUBRING 1 has 6 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty S1 #1 18 O1 #2 6 O2 #3 7 O3 #4 32 O4 #5 32 N1 #6 43 C1 #7 2 C2 #8 2 C3 #9 3 C4 #10 1 C5 #11 37 C6 #12 37 C7 #13 37 C8 #14 37 C9 #15 37 C10 #16 37 H1 #17 5 H2 #18 5 H3 #19 5 H4 #20 5 H5 #21 5 H6 #22 28 H7 #23 5 H8 #24 5 H9 #25 5 # symb S1 #1 SO3 O1 #2 OSO2 O2 #3 O=CN O3 #4 O2S O4 #5 O2S N1 #6 NSO3 C1 #7 C=C C2 #8 C=C C3 #9 C=ON C4 #10 CR C5 #11 CB C6 #12 CB C7 #13 CB C8 #14 CB C9 #15 CB C10 #16 CB H1 #17 HC H2 #18 HC H3 #19 HC H4 #20 HC H5 #21 HC H6 #22 HNSO H7 #23 HC H8 #24 HC H9 #25 HC # char S1 #1 1.622 O1 #2 -0.260 O2 #3 -0.570 O3 #4 -0.650 O4 #5 -0.650 N1 #6 -0.794 C1 #7 0.048 C2 #8 -0.124 C3 #9 0.792 C4 #10 0.138 C5 #11 0.028 C6 #12 -0.150 C7 #13 -0.150 C8 #14 -0.150 C9 #15 -0.150 C10 #16 -0.150 H1 #17 0.150 H2 #18 0.150 H3 #19 0.150 H4 #20 0.150 H5 #21 0.150 H6 #22 0.420 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 # fchar S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 O3 #4 0.000 O4 #5 0.000 N1 #6 0.000 C1 #7 0.000 C2 #8 0.000 C3 #9 0.000 C4 #10 0.000 C5 #11 0.000 C6 #12 0.000 C7 #13 0.000 C8 #14 0.000 C9 #15 0.000 C10 #16 0.000 H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000 H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 model FAJWIW RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 4 SUBRING 1 has 6 PI electrons # ty O1 #1 6 O2 #2 7 O3 #3 6 N1 #4 10 N3 #5 9 N5 #6 9 C1 #7 1 C2 #8 3 C3 #9 1 C4 #10 3 C6 #11 3 H1 #12 28 H11 #13 5 H12 #14 5 H13 #15 5 H31 #16 5 H32 #17 5 H33 #18 5 # symb O1 #1 OC=N O2 #2 O=CN O3 #3 OC=N N1 #4 NC=O N3 #5 N=C N5 #6 N=C C1 #7 CR C2 #8 CONN C3 #9 CR C4 #10 C=N C6 #11 C=N H1 #12 HNCO H11 #13 HC H12 #14 HC H13 #15 HC H31 #16 HC H32 #17 HC H33 #18 HC # char O1 #1 -0.430 O2 #2 -0.570 O3 #3 -0.430 N1 #4 -0.490 N3 #5 -0.661 N5 #6 -0.661 C1 #7 0.280 C2 #8 0.841 C3 #9 0.280 C4 #10 0.811 C6 #11 0.660 H1 #12 0.370 H11 #13 0.000 H12 #14 0.000 H13 #15 0.000 H31 #16 0.000 H32 #17 0.000 H33 #18 0.000 # fchar O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 N1 #4 0.000 N3 #5 0.000 N5 #6 0.000 C1 #7 0.000 C2 #8 0.000 C3 #9 0.000 C4 #10 0.000 C6 #11 0.000 H1 #12 0.000 H11 #13 0.000 H12 #14 0.000 H13 #15 0.000 H31 #16 0.000 H32 #17 0.000 H33 #18 0.000 model FAMHAC RING 1 HAS 2 SUBRINGS PI PAIR ON O OR S 3 SUBRING 1 has 4 PI electrons SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC # ty S1 #1 72 P1 #2 25 O1 #3 6 N1 #4 8 C1 #5 1 C2 #6 1 C3 #7 1 C4 #8 37 C5 #9 37 C6 #10 37 C7 #11 37 C8 #12 37 C9 #13 37 C10 #14 1 H11 #15 5 H12 #16 5 H13 #17 5 H21 #18 5 H22 #19 5 H23 #20 5 H3 #21 5 H6 #22 5 H7 #23 5 H8 #24 5 H9 #25 5 H101 #26 5 H102 #27 5 H103 #28 5 # symb S1 #1 S-P P1 #2 PO O1 #3 -OP N1 #4 NR C1 #5 CR C2 #6 CR C3 #7 CR C4 #8 CB C5 #9 CB C6 #10 CB C7 #11 CB C8 #12 CB C9 #13 CB C10 #14 CR H11 #15 HC H12 #16 HC H13 #17 HC H21 #18 HC H22 #19 HC H23 #20 HC H3 #21 HC H6 #22 HC H7 #23 HC H8 #24 HC H9 #25 HC H101 #26 HC H102 #27 HC H103 #28 HC # char S1 #1 -0.677 P1 #2 1.355 O1 #3 -0.551 N1 #4 -0.808 C1 #5 0.270 C2 #6 0.270 C3 #7 0.423 C4 #8 -0.143 C5 #9 -0.139 C6 #10 -0.150 C7 #11 -0.150 C8 #12 -0.150 C9 #13 -0.150 C10 #14 0.000 H11 #15 0.000 H12 #16 0.000 H13 #17 0.000 H21 #18 0.000 H22 #19 0.000 H23 #20 0.000 H3 #21 0.000 H6 #22 0.150 H7 #23 0.150 H8 #24 0.150 H9 #25 0.150 H101 #26 0.000 H102 #27 0.000 H103 #28 0.000 # fchar S1 #1 0.000 P1 #2 0.000 O1 #3 0.000 N1 #4 0.000 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000 C9 #13 0.000 C10 #14 0.000 H11 #15 0.000 H12 #16 0.000 H13 #17 0.000 H21 #18 0.000 H22 #19 0.000 H23 #20 0.000 H3 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 H101 #26 0.000 H102 #27 0.000 H103 #28 0.000 model FAMYUN RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 2 SUBRING 1 has 2 PI electrons # ty BR1 #1 13 N1 #2 10 C2 #3 3 O2 #4 7 C3 #5 1 C4 #6 1 C5 #7 3 O5 #8 7 H31 #9 5 H32 #10 5 H41 #11 5 H42 #12 5 # symb BR1 #1 BR N1 #2 NC=O C2 #3 C=ON O2 #4 O=CN C3 #5 CR C4 #6 CR C5 #7 C=ON O5 #8 O=CN H31 #9 HC H32 #10 HC H41 #11 HC H42 #12 HC # char BR1 #1 0.006 N1 #2 -0.126 C2 #3 0.569 O2 #4 -0.570 C3 #5 0.061 C4 #6 0.061 C5 #7 0.569 O5 #8 -0.570 H31 #9 0.000 H32 #10 0.000 H41 #11 0.000 H42 #12 0.000 # fchar BR1 #1 0.000 N1 #2 0.000 C2 #3 0.000 O2 #4 0.000 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 O5 #8 0.000 H31 #9 0.000 H32 #10 0.000 H41 #11 0.000 H42 #12 0.000 model FAPLUD RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 2 PI PAIR ON SP2-N 4 PI PAIR ON SP2-N 3 SUBRING 1 has 6 PI electrons # ty P1 #1 25 N1 #2 10 N2 #3 10 N3 #4 10 C1 #5 3 C2 #6 3 S1 #7 72 O1 #8 32 O2 #9 7 O3 #10 7 H1 #11 28 H2 #12 28 H3 #13 28 # symb P1 #1 PO2 N1 #2 NC=O N2 #3 NC=O N3 #4 NC=O C1 #5 CONN C2 #6 CONN S1 #7 SM O1 #8 O2P O2 #9 O=CN O3 #10 O=CN H1 #11 HNCO H2 #12 HNCO H3 #13 HNCO # char P1 #1 1.389 N1 #2 -0.686 N2 #3 -0.686 N3 #4 -0.490 C1 #5 0.690 C2 #6 0.690 S1 #7 -0.927 O1 #8 -0.950 O2 #9 -0.570 O3 #10 -0.570 H1 #11 0.370 H2 #12 0.370 H3 #13 0.370 # fchar P1 #1 0.000 N1 #2 0.000 N2 #3 0.000 N3 #4 0.000 C1 #5 0.000 C2 #6 0.000 S1 #7 -0.500 O1 #8 -0.500 O2 #9 0.000 O3 #10 0.000 H1 #11 0.000 H2 #12 0.000 H3 #13 0.000 model FARMAM RING 1 HAS 4 SUBRINGS PI PAIR ON SP2-N 16 SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 16 SUBRING 2 has 6 PI electrons PI PAIR ON SP2-N 14 SUBRING 3 has 6 PI electrons PI PAIR ON SP2-N 14 SUBRING 4 has 6 PI electrons SUBRING 2 IS AROMATIC SUBRING 3 IS AROMATIC # ty C1 #1 2 C2 #2 2 C3 #3 2 C4 #4 2 C41 #5 63 N5 #6 66 C51 #7 64 N6 #8 66 C61 #9 63 C7 #10 2 C8 #11 2 C9 #12 2 C10 #13 2 N11 #14 39 C111 #15 63 N12 #16 39 H1 #17 5 H2 #18 5 H3 #19 5 H4 #20 5 H7 #21 5 H8 #22 5 H9 #23 5 H10 #24 5 # symb C1 #1 C=C C2 #2 C=C C3 #3 C=C C4 #4 C=C C41 #5 C5A N5 #6 N5B C51 #7 C5B N6 #8 N5B C61 #9 C5A C7 #10 C=C C8 #11 C=C C9 #12 C=C C10 #13 C=C N11 #14 NPYL C111 #15 C5A N12 #16 NPYL H1 #17 HC H2 #18 HC H3 #19 HC H4 #20 HC H7 #21 HC H8 #22 HC H9 #23 HC H10 #24 HC # char C1 #1 -0.181 C2 #2 -0.150 C3 #3 -0.150 C4 #4 -0.105 C41 #5 0.142 N5 #6 -0.565 C51 #7 0.454 N6 #8 -0.565 C61 #9 0.142 C7 #10 -0.105 C8 #11 -0.150 C9 #12 -0.150 C10 #13 -0.181 N11 #14 0.334 C111 #15 -0.303 N12 #16 0.334 H1 #17 0.150 H2 #18 0.150 H3 #19 0.150 H4 #20 0.150 H7 #21 0.150 H8 #22 0.150 H9 #23 0.150 H10 #24 0.150 # fchar C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C41 #5 0.000 N5 #6 0.000 C51 #7 0.000 N6 #8 0.000 C61 #9 0.000 C7 #10 0.000 C8 #11 0.000 C9 #12 0.000 C10 #13 0.000 N11 #14 0.000 C111 #15 0.000 N12 #16 0.000 H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000 H7 #21 0.000 H8 #22 0.000 H9 #23 0.000 H10 #24 0.000 model FARSOG RING 1 HAS 3 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 6 PI electrons SUBRING 2 has 0 PI electrons PI PAIR ON O OR S 22 SUBRING 3 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 3 IS AROMATIC # ty S1 #1 44 N1 #2 65 C1 #3 64 C2 #4 64 N2 #5 65 C3 #6 2 C4 #7 2 C5 #8 2 C6 #9 2 C7 #10 4 C8 #11 4 N3 #12 42 N4 #13 42 C1B #14 64 C2B #15 64 C7B #16 4 C8B #17 4 N1B #18 65 N2B #19 65 N3B #20 42 N4B #21 42 S1B #22 44 # symb S1 #1 STHI N1 #2 N5A C1 #3 C5B C2 #4 C5B N2 #5 N5A C3 #6 C=C C4 #7 C=C C5 #8 C=C C6 #9 C=C C7 #10 CSP C8 #11 CSP N3 #12 NSP N4 #13 NSP C1B #14 C5B C2B #15 C5B C7B #16 CSP C8B #17 CSP N1B #18 N5A N2B #19 N5A N3B #20 NSP N4B #21 NSP S1B #22 STHI # char S1 #1 0.441 N1 #2 -0.510 C1 #3 0.243 C2 #4 0.243 N2 #5 -0.510 C3 #6 0.092 C4 #7 0.092 C5 #8 0.130 C6 #9 0.130 C7 #10 0.492 C8 #11 0.492 N3 #12 -0.557 N4 #13 -0.557 C1B #14 0.243 C2B #15 0.243 C7B #16 0.492 C8B #17 0.492 N1B #18 -0.510 N2B #19 -0.510 N3B #20 -0.557 N4B #21 -0.557 S1B #22 0.441 # fchar S1 #1 0.000 N1 #2 0.000 C1 #3 0.000 C2 #4 0.000 N2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 N3 #12 0.000 N4 #13 0.000 C1B #14 0.000 C2B #15 0.000 C7B #16 0.000 C8B #17 0.000 N1B #18 0.000 N2B #19 0.000 N3B #20 0.000 N4B #21 0.000 S1B #22 0.000 model FARWEA # ty S1 #1 72 S2 #2 72 N1 #3 9 N2 #4 40 C1 #5 41 C2 #6 3 C3 #7 1 H1 #8 28 H2 #9 28 H3 #10 5 H4 #11 5 H5 #12 5 # symb S1 #1 S2CM S2 #2 S2CM N1 #3 N=C N2 #4 NC=N C1 #5 CS2M C2 #6 C=N C3 #7 CR H1 #8 HNCN H2 #9 HNCN H3 #10 HC H4 #11 HC H5 #12 HC # char S1 #1 -0.750 S2 #2 -0.750 N1 #3 -0.808 N2 #4 -0.850 C1 #5 0.858 C2 #6 0.439 C3 #7 0.061 H1 #8 0.400 H2 #9 0.400 H3 #10 0.000 H4 #11 0.000 H5 #12 0.000 # fchar S1 #1 -0.500 S2 #2 -0.500 N1 #3 0.000 N2 #4 0.000 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 H1 #8 0.000 H2 #9 0.000 H3 #10 0.000 H4 #11 0.000 H5 #12 0.000 model FASGUB # ty C1 #1 3 N1 #2 9 N2 #3 8 N3 #4 40 N4 #5 8 N5 #6 40 N6 #7 8 H1 #8 23 H2 #9 23 H3 #10 28 H4 #11 23 H5 #12 23 H6 #13 28 H7 #14 23 H8 #15 23 # symb C1 #1 CGD N1 #2 N=C N2 #3 NR N3 #4 NC=N N4 #5 NR N5 #6 NC=N N6 #7 NR H1 #8 HNR H2 #9 HNR H3 #10 HNCN H4 #11 HNR H5 #12 HNR H6 #13 HNCN H7 #14 HNR H8 #15 HNR # char C1 #1 0.550 N1 #2 -0.503 N2 #3 -0.667 N3 #4 -0.461 N4 #5 -0.709 N5 #6 -0.461 N6 #7 -0.709 H1 #8 0.360 H2 #9 0.360 H3 #10 0.400 H4 #11 0.360 H5 #12 0.360 H6 #13 0.400 H7 #14 0.360 H8 #15 0.360 # fchar C1 #1 0.000 N1 #2 0.000 N2 #3 0.000 N3 #4 0.000 N4 #5 0.000 N5 #6 0.000 N6 #7 0.000 H1 #8 0.000 H2 #9 0.000 H3 #10 0.000 H4 #11 0.000 H5 #12 0.000 H6 #13 0.000 H7 #14 0.000 H8 #15 0.000 model FASJIS RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS PI PAIR ON SP2-N 6 PI PAIR ON SP2-N 7 PI PAIR ON SP2-N 8 PI PAIR ON SP2-N 9 SUBRING 1 has 8 PI electrons # ty P1 #1 25 P2 #2 25 S1 #3 72 O1 #4 6 O2 #5 32 N1 #6 8 N2 #7 8 N3 #8 8 N4 #9 8 N5 #10 8 C1 #11 37 C2 #12 37 C3 #13 37 C4 #14 37 C5 #15 37 C6 #16 37 C7 #17 1 C8 #18 1 C9 #19 1 C10 #20 1 H1 #21 23 H2 #22 5 H3 #23 5 H4 #24 5 H5 #25 5 H6 #26 5 H7 #27 23 H8 #28 5 H9 #29 5 H10 #30 5 H11 #31 5 H12 #32 5 H13 #33 5 H14 #34 5 H15 #35 5 H16 #36 5 H17 #37 5 H18 #38 5 H19 #39 5 # symb P1 #1 PO P2 #2 PO S1 #3 S-P O1 #4 -OP O2 #5 OP N1 #6 NR N2 #7 NR N3 #8 NR N4 #9 NR N5 #10 NR C1 #11 CB C2 #12 CB C3 #13 CB C4 #14 CB C5 #15 CB C6 #16 CB C7 #17 CR C8 #18 CR C9 #19 CR C10 #20 CR H1 #21 HNR H2 #22 HC H3 #23 HC H4 #24 HC H5 #25 HC H6 #26 HC H7 #27 HNR H8 #28 HC H9 #29 HC H10 #30 HC H11 #31 HC H12 #32 HC H13 #33 HC H14 #34 HC H15 #35 HC H16 #36 HC H17 #37 HC H18 #38 HC H19 #39 HC # char P1 #1 1.484 P2 #2 1.504 S1 #3 -0.677 O1 #4 -0.354 O2 #5 -0.700 N1 #6 -0.538 N2 #7 -0.628 N3 #8 -0.628 N4 #9 -0.538 N5 #10 -0.808 C1 #11 0.083 C2 #12 -0.150 C3 #13 -0.150 C4 #14 -0.150 C5 #15 -0.150 C6 #16 -0.150 C7 #17 0.270 C8 #18 0.270 C9 #19 0.270 C10 #20 0.270 H1 #21 0.360 H2 #22 0.150 H3 #23 0.150 H4 #24 0.150 H5 #25 0.150 H6 #26 0.150 H7 #27 0.360 H8 #28 0.000 H9 #29 0.000 H10 #30 0.000 H11 #31 0.000 H12 #32 0.000 H13 #33 0.000 H14 #34 0.000 H15 #35 0.000 H16 #36 0.000 H17 #37 0.000 H18 #38 0.000 H19 #39 0.000 # fchar P1 #1 0.000 P2 #2 0.000 S1 #3 0.000 O1 #4 0.000 O2 #5 0.000 N1 #6 0.000 N2 #7 0.000 N3 #8 0.000 N4 #9 0.000 N5 #10 0.000 C1 #11 0.000 C2 #12 0.000 C3 #13 0.000 C4 #14 0.000 C5 #15 0.000 C6 #16 0.000 C7 #17 0.000 C8 #18 0.000 C9 #19 0.000 C10 #20 0.000 H1 #21 0.000 H2 #22 0.000 H3 #23 0.000 H4 #24 0.000 H5 #25 0.000 H6 #26 0.000 H7 #27 0.000 H8 #28 0.000 H9 #29 0.000 H10 #30 0.000 H11 #31 0.000 H12 #32 0.000 H13 #33 0.000 H14 #34 0.000 H15 #35 0.000 H16 #36 0.000 H17 #37 0.000 H18 #38 0.000 H19 #39 0.000 model FATLIV RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING RING 2 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING RING 3 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty P1 #1 25 O1 #2 32 O2 #3 7 O3 #4 6 N1 #5 10 N2 #6 8 N3 #7 8 C1 #8 3 C2 #9 37 C3 #10 37 C4 #11 37 C5 #12 37 C6 #13 37 C7 #14 37 C8 #15 22 C9 #16 22 C10 #17 22 C11 #18 22 C12 #19 1 H1 #20 28 H2 #21 5 H3 #22 5 H4 #23 5 H5 #24 5 H6 #25 5 H7 #26 5 H8 #27 5 H9 #28 5 H10 #29 5 H11 #30 5 H12 #31 5 H13 #32 5 H14 #33 5 H15 #34 5 H16 #35 5 # symb P1 #1 PO O1 #2 OP O2 #3 O=CN O3 #4 OC=C N1 #5 NC=O N2 #6 NR N3 #7 NR C1 #8 C=ON C2 #9 CB C3 #10 CB C4 #11 CB C5 #12 CB C6 #13 CB C7 #14 CB C8 #15 CR3R C9 #16 CR3R C10 #17 CR3R C11 #18 CR3R C12 #19 CR H1 #20 HNCO H2 #21 HC H3 #22 HC H4 #23 HC H5 #24 HC H6 #25 HC H7 #26 HC H8 #27 HC H9 #28 HC H10 #29 HC H11 #30 HC H12 #31 HC H13 #32 HC H14 #33 HC H15 #34 HC H16 #35 HC # char P1 #1 1.492 O1 #2 -0.700 O2 #3 -0.570 O3 #4 -0.363 N1 #5 -0.686 N2 #6 -0.584 N3 #7 -0.584 C1 #8 0.544 C2 #9 0.086 C3 #10 -0.150 C4 #11 -0.150 C5 #12 -0.150 C6 #13 0.083 C7 #14 -0.150 C8 #15 -0.042 C9 #16 -0.042 C10 #17 -0.042 C11 #18 -0.042 C12 #19 0.280 H1 #20 0.370 H2 #21 0.150 H3 #22 0.150 H4 #23 0.150 H5 #24 0.150 H6 #25 0.100 H7 #26 0.100 H8 #27 0.100 H9 #28 0.100 H10 #29 0.100 H11 #30 0.100 H12 #31 0.100 H13 #32 0.100 H14 #33 0.000 H15 #34 0.000 H16 #35 0.000 # fchar P1 #1 0.000 O1 #2 0.000 O2 #3 0.000 O3 #4 0.000 N1 #5 0.000 N2 #6 0.000 N3 #7 0.000 C1 #8 0.000 C2 #9 0.000 C3 #10 0.000 C4 #11 0.000 C5 #12 0.000 C6 #13 0.000 C7 #14 0.000 C8 #15 0.000 C9 #16 0.000 C10 #17 0.000 C11 #18 0.000 C12 #19 0.000 H1 #20 0.000 H2 #21 0.000 H3 #22 0.000 H4 #23 0.000 H5 #24 0.000 H6 #25 0.000 H7 #26 0.000 H8 #27 0.000 H9 #28 0.000 H10 #29 0.000 H11 #30 0.000 H12 #31 0.000 H13 #32 0.000 H14 #33 0.000 H15 #34 0.000 H16 #35 0.000 model FAXFUF10 RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 2 SUBRING 1 has 4 PI electrons PI PAIR ON SP2-N 4 SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC # ty O6 #1 7 N1 #2 55 N3 #3 55 N8 #4 39 N9 #5 65 C2 #6 57 C4 #7 64 C5 #8 64 C6 #9 3 C7 #10 63 H1 #11 36 H2 #12 5 H3 #13 36 H7 #14 5 H8 #15 23 # symb O6 #1 O=CN N1 #2 NCN+ N3 #3 NCN+ N8 #4 NPYL N9 #5 N5A C2 #6 CNN+ C4 #7 C5B C5 #8 C5B C6 #9 C=ON C7 #10 C5A H1 #11 HNN+ H2 #12 HC H3 #13 HNN+ H7 #14 HC H8 #15 HPYL # char O6 #1 -0.570 N1 #2 -0.685 N3 #3 -0.599 N8 #4 0.300 N9 #5 -0.707 C2 #6 0.559 C4 #7 0.584 C5 #8 -0.086 C6 #9 1.037 C7 #10 -0.302 H1 #11 0.450 H2 #12 0.150 H3 #13 0.450 H7 #14 0.150 H8 #15 0.270 # fchar O6 #1 0.000 N1 #2 0.500 N3 #3 0.500 N8 #4 0.000 N9 #5 0.000 C2 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 C7 #10 0.000 H1 #11 0.000 H2 #12 0.000 H3 #13 0.000 H7 #14 0.000 H8 #15 0.000 model FAXVAB RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 5 PI PAIR ON SP2-N 6 SUBRING 1 has 4 PI electrons SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC # ty S1 #1 18 O1 #2 32 O2 #3 32 O3 #4 7 N1 #5 43 N2 #6 43 C1 #7 37 C2 #8 37 C3 #9 37 C4 #10 37 C5 #11 37 C6 #12 37 C7 #13 3 C8 #14 1 H1 #15 28 H2 #16 5 H3 #17 5 H4 #18 5 H5 #19 5 H6 #20 5 H7 #21 5 H8 #22 5 # symb S1 #1 SO2N O1 #2 O2S O2 #3 O2S O3 #4 O=CN N1 #5 NSO2 N2 #6 NSO2 C1 #7 CB C2 #8 CB C3 #9 CB C4 #10 CB C5 #11 CB C6 #12 CB C7 #13 C=ON C8 #14 CR H1 #15 HNSO H2 #16 HC H3 #17 HC H4 #18 HC H5 #19 HC H6 #20 HC H7 #21 HC H8 #22 HC # char S1 #1 1.576 O1 #2 -0.650 O2 #3 -0.650 O3 #4 -0.570 N1 #5 -0.757 N2 #6 -0.730 C1 #7 0.199 C2 #8 -0.150 C3 #9 -0.150 C4 #10 -0.150 C5 #11 -0.150 C6 #12 0.086 C7 #13 0.720 C8 #14 0.356 H1 #15 0.420 H2 #16 0.150 H3 #17 0.150 H4 #18 0.150 H5 #19 0.150 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 # fchar S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 O3 #4 0.000 N1 #5 0.000 N2 #6 0.000 C1 #7 0.000 C2 #8 0.000 C3 #9 0.000 C4 #10 0.000 C5 #11 0.000 C6 #12 0.000 C7 #13 0.000 C8 #14 0.000 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 model FAXVEF RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty N1 #1 58 C2 #2 37 C3 #3 37 C4 #4 37 C5 #5 37 C6 #6 37 C7 #7 1 C8 #8 1 C9 #9 1 C10 #10 1 H2 #11 5 H3 #12 5 H4 #13 5 H5 #14 5 H6 #15 5 H71 #16 5 H72 #17 5 H81 #18 5 H82 #19 5 H91 #20 5 H92 #21 5 H101 #22 5 H102 #23 5 H103 #24 5 # symb N1 #1 NPD+ C2 #2 CB C3 #3 CB C4 #4 CB C5 #5 CB C6 #6 CB C7 #7 CR C8 #8 CR C9 #9 CR C10 #10 CR H2 #11 HC H3 #12 HC H4 #13 HC H5 #14 HC H6 #15 HC H71 #16 HC H72 #17 HC H81 #18 HC H82 #19 HC H91 #20 HC H92 #21 HC H101 #22 HC H102 #23 HC H103 #24 HC # char N1 #1 -0.210 C2 #2 0.211 C3 #3 -0.150 C4 #4 -0.150 C5 #5 -0.150 C6 #6 0.211 C7 #7 0.488 C8 #8 0.000 C9 #9 0.000 C10 #10 0.000 H2 #11 0.150 H3 #12 0.150 H4 #13 0.150 H5 #14 0.150 H6 #15 0.150 H71 #16 0.000 H72 #17 0.000 H81 #18 0.000 H82 #19 0.000 H91 #20 0.000 H92 #21 0.000 H101 #22 0.000 H102 #23 0.000 H103 #24 0.000 # fchar N1 #1 1.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 C10 #10 0.000 H2 #11 0.000 H3 #12 0.000 H4 #13 0.000 H5 #14 0.000 H6 #15 0.000 H71 #16 0.000 H72 #17 0.000 H81 #18 0.000 H82 #19 0.000 H91 #20 0.000 H92 #21 0.000 H101 #22 0.000 H102 #23 0.000 H103 #24 0.000 model FAXVIJ RING 1 HAS 3 SUBRINGS PI PAIR ON SP2-N 20 SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 20 SUBRING 2 has 6 PI electrons SUBRING 3 has 6 PI electrons SUBRING 2 IS AROMATIC SUBRING 3 IS AROMATIC # ty C1 #1 2 C2 #2 2 C3 #3 2 C4 #4 2 C41 #5 63 N5 #6 66 C51 #7 64 C6 #8 37 C7 #9 37 C71 #10 1 F1 #11 11 F2 #12 11 F3 #13 11 C8 #14 37 C9 #15 37 N9 #16 45 O91 #17 32 O92 #18 32 C91 #19 63 N10 #20 39 H1 #21 5 H2 #22 5 H3 #23 5 H4 #24 5 H6 #25 5 H8 #26 5 # symb C1 #1 C=C C2 #2 C=C C3 #3 C=C C4 #4 C=C C41 #5 C5A N5 #6 N5B C51 #7 C5B C6 #8 CB C7 #9 CB C71 #10 CR F1 #11 F F2 #12 F F3 #13 F C8 #14 CB C9 #15 CB N9 #16 NO2 O91 #17 O2N O92 #18 O2N C91 #19 C5A N10 #20 NPYL H1 #21 HC H2 #22 HC H3 #23 HC H4 #24 HC H6 #25 HC H8 #26 HC # char C1 #1 -0.181 C2 #2 -0.150 C3 #3 -0.150 C4 #4 -0.105 C41 #5 0.142 N5 #6 -0.565 C51 #7 0.227 C6 #8 -0.150 C7 #9 -0.143 C71 #10 1.164 F1 #11 -0.340 F2 #12 -0.340 F3 #13 -0.340 C8 #14 -0.150 C9 #15 0.133 N9 #16 0.907 O91 #17 -0.520 O92 #18 -0.520 C91 #19 -0.152 N10 #20 0.334 H1 #21 0.150 H2 #22 0.150 H3 #23 0.150 H4 #24 0.150 H6 #25 0.150 H8 #26 0.150 # fchar C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C41 #5 0.000 N5 #6 0.000 C51 #7 0.000 C6 #8 0.000 C7 #9 0.000 C71 #10 0.000 F1 #11 0.000 F2 #12 0.000 F3 #13 0.000 C8 #14 0.000 C9 #15 0.000 N9 #16 0.000 O91 #17 0.000 O92 #18 0.000 C91 #19 0.000 N10 #20 0.000 H1 #21 0.000 H2 #22 0.000 H3 #23 0.000 H4 #24 0.000 H6 #25 0.000 H8 #26 0.000 model FAZBAJ # ty S1 #1 15 O1 #2 35 C1 #3 2 C2 #4 2 C3 #5 4 C4 #6 4 N3 #7 42 N4 #8 42 C5 #9 1 H1 #10 5 H2 #11 5 H3 #12 5 # symb S1 #1 S O1 #2 OM2 C1 #3 C=C C2 #4 C=C C3 #5 CSP C4 #6 CSP N3 #7 NSP N4 #8 NSP C5 #9 CR H1 #10 HC H2 #11 HC H3 #12 HC # char S1 #1 -0.331 O1 #2 -0.850 C1 #3 -0.049 C2 #4 0.130 C3 #5 0.492 C4 #6 0.492 N3 #7 -0.557 N4 #8 -0.557 C5 #9 0.230 H1 #10 0.000 H2 #11 0.000 H3 #12 0.000 # fchar S1 #1 0.000 O1 #2 -1.000 C1 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 N3 #7 0.000 N4 #8 0.000 C5 #9 0.000 H1 #10 0.000 H2 #11 0.000 H3 #12 0.000 model FAZKUM # ty CL1 #1 12 CL2 #2 12 CL3 #3 12 CL4 #4 12 SI1 #5 19 C1 #6 2 C1B #7 2 CL1B #8 12 SI1B #9 19 CL2B #10 12 CL3B #11 12 CL4B #12 12 # symb CL1 #1 CL CL2 #2 CL CL3 #3 CL CL4 #4 CL SI1 #5 SI C1 #6 C=C C1B #7 C=C CL1B #8 CL SI1B #9 SI CL2B #10 CL CL3B #11 CL CL4B #12 CL # char CL1 #1 -0.140 CL2 #2 -0.370 CL3 #3 -0.370 CL4 #4 -0.370 SI1 #5 1.339 C1 #6 -0.089 C1B #7 -0.089 CL1B #8 -0.140 SI1B #9 1.339 CL2B #10 -0.370 CL3B #11 -0.370 CL4B #12 -0.370 # fchar CL1 #1 0.000 CL2 #2 0.000 CL3 #3 0.000 CL4 #4 0.000 SI1 #5 0.000 C1 #6 0.000 C1B #7 0.000 CL1B #8 0.000 SI1B #9 0.000 CL2B #10 0.000 CL3B #11 0.000 CL4B #12 0.000 model FBATNB RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty C1 #1 37 C2 #2 1 C3 #3 37 C4 #4 37 C5 #5 37 C6 #6 37 C7 #7 37 C8 #8 1 C9 #9 1 C10 #10 1 F1 #11 11 H1 #12 5 H2 #13 5 H3 #14 5 H4 #15 5 H5 #16 5 H6 #17 5 H7 #18 5 H8 #19 5 H9 #20 5 H10 #21 5 H11 #22 5 N1 #23 40 N2 #24 45 N3 #25 45 N4 #26 45 O1 #27 32 O2 #28 32 O3 #29 32 O4 #30 32 O5 #31 32 O6 #32 32 # symb C1 #1 CB C2 #2 CR C3 #3 CB C4 #4 CB C5 #5 CB C6 #6 CB C7 #7 CB C8 #8 CR C9 #9 CR C10 #10 CR F1 #11 F H1 #12 HC H2 #13 HC H3 #14 HC H4 #15 HC H5 #16 HC H6 #17 HC H7 #18 HC H8 #19 HC H9 #20 HC H10 #21 HC H11 #22 HC N1 #23 NC=C N2 #24 NO2 N3 #25 NO2 N4 #26 NO2 O1 #27 O2N O2 #28 O2N O3 #29 O2N O4 #30 O2N O5 #31 O2N O6 #32 O2N # char C1 #1 0.100 C2 #2 0.000 C3 #3 0.133 C4 #4 -0.150 C5 #5 0.133 C6 #6 -0.150 C7 #7 0.133 C8 #8 0.369 C9 #9 0.000 C10 #10 0.000 F1 #11 -0.053 H1 #12 0.150 H2 #13 0.000 H3 #14 0.000 H4 #15 0.150 H5 #16 0.000 H6 #17 0.000 H7 #18 0.000 H8 #19 0.000 H9 #20 0.000 H10 #21 0.000 H11 #22 0.000 N1 #23 -0.416 N2 #24 0.907 N3 #25 0.907 N4 #26 0.907 O1 #27 -0.520 O2 #28 -0.520 O3 #29 -0.520 O4 #30 -0.520 O5 #31 -0.520 O6 #32 -0.520 # fchar C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 C10 #10 0.000 F1 #11 0.000 H1 #12 0.000 H2 #13 0.000 H3 #14 0.000 H4 #15 0.000 H5 #16 0.000 H6 #17 0.000 H7 #18 0.000 H8 #19 0.000 H9 #20 0.000 H10 #21 0.000 H11 #22 0.000 N1 #23 0.000 N2 #24 0.000 N3 #25 0.000 N4 #26 0.000 O1 #27 0.000 O2 #28 0.000 O3 #29 0.000 O4 #30 0.000 O5 #31 0.000 O6 #32 0.000 model FECXEQ RING 1 HAS 1 SUBRINGS # ty C1 #1 3 C2 #2 3 C3 #3 2 C4 #4 2 C5 #5 2 C6 #6 2 C7 #7 1 C8 #8 1 C9 #9 1 N1 #10 40 N2 #11 9 O1 #12 7 H1 #13 5 H4 #14 5 H5 #15 5 H71 #16 5 H72 #17 5 H73 #18 5 H81 #19 5 H82 #20 5 H83 #21 5 H91 #22 5 H92 #23 5 H93 #24 5 # symb C1 #1 C=N C2 #2 C=OR C3 #3 C=C C4 #4 C=C C5 #5 C=C C6 #6 C=C C7 #7 CR C8 #8 CR C9 #9 CR N1 #10 NC=C N2 #11 N=C O1 #12 O=CR H1 #13 HC H4 #14 HC H5 #15 HC H71 #16 HC H72 #17 HC H73 #18 HC H81 #19 HC H82 #20 HC H83 #21 HC H91 #22 HC H92 #23 HC H93 #24 HC # char C1 #1 0.390 C2 #2 0.556 C3 #3 0.014 C4 #4 -0.150 C5 #5 -0.050 C6 #6 -0.276 C7 #7 0.138 C8 #8 0.138 C9 #9 0.369 N1 #10 -0.427 N2 #11 -0.492 O1 #12 -0.570 H1 #13 0.060 H4 #14 0.150 H5 #15 0.150 H71 #16 0.000 H72 #17 0.000 H73 #18 0.000 H81 #19 0.000 H82 #20 0.000 H83 #21 0.000 H91 #22 0.000 H92 #23 0.000 H93 #24 0.000 # fchar C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 N1 #10 0.000 N2 #11 0.000 O1 #12 0.000 H1 #13 0.000 H4 #14 0.000 H5 #15 0.000 H71 #16 0.000 H72 #17 0.000 H73 #18 0.000 H81 #19 0.000 H82 #20 0.000 H83 #21 0.000 H91 #22 0.000 H92 #23 0.000 H93 #24 0.000 model FEGSEP RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 6 SUBRING 1 has 2 PI electrons # ty P1 #1 25 O1 #2 6 O2 #3 6 O3 #4 32 O4 #5 7 N1 #6 10 C1 #7 1 C2 #8 1 C3 #9 1 C4 #10 3 H1 #11 24 H2 #12 24 H3 #13 5 H4 #14 28 H5 #15 5 H6 #16 5 H7 #17 5 H8 #18 5 # symb P1 #1 PO3 O1 #2 OPO2 O2 #3 OPO2 O3 #4 OP O4 #5 O=CN N1 #6 NC=O C1 #7 CR C2 #8 CR C3 #9 CR C4 #10 C=ON H1 #11 HOP H2 #12 HOP H3 #13 HC H4 #14 HNCO H5 #15 HC H6 #16 HC H7 #17 HC H8 #18 HC # char P1 #1 1.242 O1 #2 -0.771 O2 #3 -0.771 O3 #4 -0.700 O4 #5 -0.570 N1 #6 -0.730 C1 #7 0.300 C2 #8 0.000 C3 #9 0.061 C4 #10 0.569 H1 #11 0.500 H2 #12 0.500 H3 #13 0.000 H4 #14 0.370 H5 #15 0.000 H6 #16 0.000 H7 #17 0.000 H8 #18 0.000 # fchar P1 #1 0.000 O1 #2 0.000 O2 #3 0.000 O3 #4 0.000 O4 #5 0.000 N1 #6 0.000 C1 #7 0.000 C2 #8 0.000 C3 #9 0.000 C4 #10 0.000 H1 #11 0.000 H2 #12 0.000 H3 #13 0.000 H4 #14 0.000 H5 #15 0.000 H6 #16 0.000 H7 #17 0.000 H8 #18 0.000 model FEHDAX RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING # ty C1 #1 2 C2 #2 22 C3 #3 22 C4 #4 2 C5 #5 3 O1 #6 7 N1 #7 10 H1 #8 5 H2 #9 5 H3 #10 5 H4 #11 5 H5 #12 5 H6 #13 28 H7 #14 28 # symb C1 #1 C=C C2 #2 CR3R C3 #3 CR3R C4 #4 C=C C5 #5 C=ON O1 #6 O=CN N1 #7 NC=O H1 #8 HC H2 #9 HC H3 #10 HC H4 #11 HC H5 #12 HC H6 #13 HNCO H7 #14 HNCO # char C1 #1 -0.080 C2 #2 -0.060 C3 #3 -0.160 C4 #4 -0.300 C5 #5 0.630 O1 #6 -0.570 N1 #7 -0.800 H1 #8 0.100 H2 #9 0.100 H3 #10 0.100 H4 #11 0.150 H5 #12 0.150 H6 #13 0.370 H7 #14 0.370 # fchar C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 O1 #6 0.000 N1 #7 0.000 H1 #8 0.000 H2 #9 0.000 H3 #10 0.000 H4 #11 0.000 H5 #12 0.000 H6 #13 0.000 H7 #14 0.000 model FEJJEJ RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 4-MEMBERED RING RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty O1 #1 7 C1 #2 3 C2 #3 30 C3 #4 20 N1 #5 10 C4 #6 4 C5 #7 2 C6 #8 1 C7 #9 37 C8 #10 37 C9 #11 37 C10 #12 37 C11 #13 37 C12 #14 37 H1 #15 28 H2 #16 5 H3 #17 5 H4 #18 5 H5 #19 5 H6 #20 5 H7 #21 5 H8 #22 5 H9 #23 5 H10 #24 5 H11 #25 5 # symb O1 #1 O=CN C1 #2 C=ON C2 #3 CE4R C3 #4 CR4R N1 #5 NC=O C4 #6 =C= C5 #7 C=C C6 #8 CR C7 #9 CB C8 #10 CB C9 #11 CB C10 #12 CB C11 #13 CB C12 #14 CB H1 #15 HNCO H2 #16 HC H3 #17 HC H4 #18 HC H5 #19 HC H6 #20 HC H7 #21 HC H8 #22 HC H9 #23 HC H10 #24 HC H11 #25 HC # char O1 #1 -0.570 C1 #2 0.701 C2 #3 -0.175 C3 #4 0.363 N1 #5 -0.655 C4 #6 -0.099 C5 #7 -0.235 C6 #8 0.143 C7 #9 -0.143 C8 #10 -0.150 C9 #11 -0.150 C10 #12 -0.150 C11 #13 -0.150 C12 #14 -0.150 H1 #15 0.370 H2 #16 0.000 H3 #17 0.150 H4 #18 0.150 H5 #19 0.000 H6 #20 0.000 H7 #21 0.150 H8 #22 0.150 H9 #23 0.150 H10 #24 0.150 H11 #25 0.150 # fchar O1 #1 0.000 C1 #2 0.000 C2 #3 0.000 C3 #4 0.000 N1 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000 C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 C10 #12 0.000 C11 #13 0.000 C12 #14 0.000 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 H9 #23 0.000 H10 #24 0.000 H11 #25 0.000 model FEJKIO RING 1 HAS 1 SUBRINGS SUBRING 1 has 0 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING RING 3 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING # ty N1 #1 34 C1 #2 1 C2 #3 1 C3 #4 1 C4 #5 22 C5 #6 22 C6 #7 22 H1 #8 36 H2 #9 5 H3 #10 5 H4 #11 5 H5 #12 5 H6 #13 5 H7 #14 5 H8 #15 5 H9 #16 5 H10 #17 5 H11 #18 5 H12 #19 5 C2B #20 1 C1B #21 1 N1B #22 34 H4B #23 5 H5B #24 5 H2B #25 5 H3B #26 5 C3B #27 1 H1B #28 36 C4B #29 22 H6B #30 5 H7B #31 5 C5B #32 22 C6B #33 22 H8B #34 5 H9B #35 5 H10B #36 5 H11B #37 5 H12B #38 5 # symb N1 #1 NR+ C1 #2 CR C2 #3 CR C3 #4 CR C4 #5 CR3R C5 #6 CR3R C6 #7 CR3R H1 #8 HNR+ H2 #9 HC H3 #10 HC H4 #11 HC H5 #12 HC H6 #13 HC H7 #14 HC H8 #15 HC H9 #16 HC H10 #17 HC H11 #18 HC H12 #19 HC C2B #20 CR C1B #21 CR N1B #22 NR+ H4B #23 HC H5B #24 HC H2B #25 HC H3B #26 HC C3B #27 CR H1B #28 HNR+ C4B #29 CR3R H6B #30 HC H7B #31 HC C5B #32 CR3R C6B #33 CR3R H8B #34 HC H9B #35 HC H10B #36 HC H11B #37 HC H12B #38 HC # char N1 #1 -0.959 C1 #2 0.503 C2 #3 0.503 C3 #4 0.598 C4 #5 -0.195 C5 #6 -0.200 C6 #7 -0.200 H1 #8 0.450 H2 #9 0.000 H3 #10 0.000 H4 #11 0.000 H5 #12 0.000 H6 #13 0.000 H7 #14 0.000 H8 #15 0.100 H9 #16 0.100 H10 #17 0.100 H11 #18 0.100 H12 #19 0.100 C2B #20 0.503 C1B #21 0.503 N1B #22 -0.959 H4B #23 0.000 H5B #24 0.000 H2B #25 0.000 H3B #26 0.000 C3B #27 0.598 H1B #28 0.450 C4B #29 -0.195 H6B #30 0.000 H7B #31 0.000 C5B #32 -0.200 C6B #33 -0.200 H8B #34 0.100 H9B #35 0.100 H10B #36 0.100 H11B #37 0.100 H12B #38 0.100 # fchar N1 #1 1.000 C1 #2 0.000 C2 #3 0.000 C3 #4 0.000 C4 #5 0.000 C5 #6 0.000 C6 #7 0.000 H1 #8 0.000 H2 #9 0.000 H3 #10 0.000 H4 #11 0.000 H5 #12 0.000 H6 #13 0.000 H7 #14 0.000 H8 #15 0.000 H9 #16 0.000 H10 #17 0.000 H11 #18 0.000 H12 #19 0.000 C2B #20 0.000 C1B #21 0.000 N1B #22 1.000 H4B #23 0.000 H5B #24 0.000 H2B #25 0.000 H3B #26 0.000 C3B #27 0.000 H1B #28 0.000 C4B #29 0.000 H6B #30 0.000 H7B #31 0.000 C5B #32 0.000 C6B #33 0.000 H8B #34 0.000 H9B #35 0.000 H10B #36 0.000 H11B #37 0.000 H12B #38 0.000 model FELYIE RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 2 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty S1 #1 16 O1 #2 59 O2 #3 6 N1 #4 10 C1 #5 3 C2 #6 63 C3 #7 64 C4 #8 64 C5 #9 63 C6 #10 1 C7 #11 1 H1 #12 5 H2 #13 5 H3 #14 5 H4 #15 28 H5 #16 21 H6 #17 5 H7 #18 5 H8 #19 5 H9 #20 5 # symb S1 #1 S=C O1 #2 OFUR O2 #3 OR N1 #4 NC=S C1 #5 C=SN C2 #6 C5A C3 #7 C5B C4 #8 C5B C5 #9 C5A C6 #10 CR C7 #11 CR H1 #12 HC H2 #13 HC H3 #14 HC H4 #15 HNCS H5 #16 HOR H6 #17 HC H7 #18 HC H8 #19 HC H9 #20 HC # char S1 #1 -0.380 O1 #2 -0.280 O2 #3 -0.680 N1 #4 -0.730 C1 #5 0.525 C2 #6 0.055 C3 #7 -0.150 C4 #8 -0.150 C5 #9 -0.010 C6 #10 0.300 C7 #11 0.280 H1 #12 0.150 H2 #13 0.150 H3 #14 0.150 H4 #15 0.370 H5 #16 0.400 H6 #17 0.000 H7 #18 0.000 H8 #19 0.000 H9 #20 0.000 # fchar S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 N1 #4 0.000 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 H1 #12 0.000 H2 #13 0.000 H3 #14 0.000 H4 #15 0.000 H5 #16 0.000 H6 #17 0.000 H7 #18 0.000 H8 #19 0.000 H9 #20 0.000 model FELYUQ RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty C1 #1 37 C2 #2 37 C3 #3 37 C4 #4 37 C5 #5 37 C6 #6 37 C7 #7 3 O1 #8 7 C8 #9 1 N1 #10 10 O2 #11 6 C9 #12 3 O3 #13 7 C10 #14 1 H1 #15 5 H2 #16 5 H3 #17 5 H4 #18 5 H5 #19 5 H6 #20 5 H7 #21 5 H8 #22 21 H9 #23 5 H10 #24 5 H11 #25 5 # symb C1 #1 CB C2 #2 CB C3 #3 CB C4 #4 CB C5 #5 CB C6 #6 CB C7 #7 C=OR O1 #8 O=CR C8 #9 CR N1 #10 NC=O O2 #11 -O- C9 #12 C=ON O3 #13 O=CN C10 #14 CR H1 #15 HC H2 #16 HC H3 #17 HC H4 #18 HC H5 #19 HC H6 #20 HC H7 #21 HC H8 #22 HO H9 #23 HC H10 #24 HC H11 #25 HC # char C1 #1 0.117 C2 #2 -0.150 C3 #3 -0.150 C4 #4 0.086 C5 #5 -0.150 C6 #6 -0.150 C7 #7 0.423 O1 #8 -0.570 C8 #9 0.061 N1 #10 -0.141 O2 #11 -0.435 C9 #12 0.569 O3 #13 -0.570 C10 #14 0.061 H1 #15 0.150 H2 #16 0.150 H3 #17 0.150 H4 #18 0.150 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.400 H9 #23 0.000 H10 #24 0.000 H11 #25 0.000 # fchar C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 O1 #8 0.000 C8 #9 0.000 N1 #10 0.000 O2 #11 0.000 C9 #12 0.000 O3 #13 0.000 C10 #14 0.000 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 H9 #23 0.000 H10 #24 0.000 H11 #25 0.000 model FEMGEJ RING 1 HAS 2 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING # ty O1 #1 32 O2 #2 32 C1 #3 22 C2 #4 2 C3 #5 2 C4 #6 1 C5 #7 1 C6 #8 1 C7 #9 1 C8 #10 22 C9 #11 22 C10 #12 41 H4 #13 5 H5 #14 5 H6 #15 5 H7 #16 5 H8 #17 5 H9 #18 5 H10 #19 5 H11 #20 5 H12 #21 5 H13 #22 5 H14 #23 5 H15 #24 5 H16 #25 5 # symb O1 #1 O2CM O2 #2 O2CM C1 #3 CR3R C2 #4 C=C C3 #5 C=C C4 #6 CR C5 #7 CR C6 #8 CR C7 #9 CR C8 #10 CR3R C9 #11 CR3R C10 #12 CO2M H4 #13 HC H5 #14 HC H6 #15 HC H7 #16 HC H8 #17 HC H9 #18 HC H10 #19 HC H11 #20 HC H12 #21 HC H13 #22 HC H14 #23 HC H15 #24 HC H16 #25 HC # char O1 #1 -0.900 O2 #2 -0.900 C1 #3 -0.060 C2 #4 -0.190 C3 #5 -0.288 C4 #6 0.138 C5 #7 0.000 C6 #8 0.000 C7 #9 0.095 C8 #10 -0.195 C9 #11 -0.247 C10 #12 0.947 H4 #13 0.100 H5 #14 0.150 H6 #15 0.150 H7 #16 0.000 H8 #17 0.000 H9 #18 0.000 H10 #19 0.000 H11 #20 0.000 H12 #21 0.000 H13 #22 0.000 H14 #23 0.000 H15 #24 0.100 H16 #25 0.100 # fchar O1 #1 -0.500 O2 #2 -0.500 C1 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000 C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 C10 #12 0.000 H4 #13 0.000 H5 #14 0.000 H6 #15 0.000 H7 #16 0.000 H8 #17 0.000 H9 #18 0.000 H10 #19 0.000 H11 #20 0.000 H12 #21 0.000 H13 #22 0.000 H14 #23 0.000 H15 #24 0.000 H16 #25 0.000 model FENCOQ RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty O1 #1 59 O2 #2 32 O3 #3 6 N1 #4 82 N2 #5 65 N3 #6 9 C1 #7 64 C2 #8 64 C3 #9 1 C4 #10 3 C5 #11 1 H1 #12 21 H2 #13 5 H3 #14 5 H4 #15 5 H5 #16 5 H3A #17 5 H5A #18 5 # symb O1 #1 OFUR O2 #2 OXN O3 #3 -O- N1 #4 N5AX N2 #5 N5A N3 #6 N=C C1 #7 C5B C2 #8 C5B C3 #9 CR C4 #10 C=N C5 #11 CR H1 #12 HO H2 #13 HC H3 #14 HC H4 #15 HC H5 #16 HC H3A #17 HC H5A #18 HC # char O1 #1 -0.117 O2 #2 -0.633 O3 #3 -0.337 N1 #4 0.953 N2 #5 -0.410 N3 #6 -0.513 C1 #7 -0.263 C2 #8 0.203 C3 #9 0.181 C4 #10 0.475 C5 #11 0.061 H1 #12 0.400 H2 #13 0.000 H3 #14 0.000 H4 #15 0.000 H5 #16 0.000 H3A #17 0.000 H5A #18 0.000 # fchar O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 N1 #4 0.000 N2 #5 0.000 N3 #6 0.000 C1 #7 0.000 C2 #8 0.000 C3 #9 0.000 C4 #10 0.000 C5 #11 0.000 H1 #12 0.000 H2 #13 0.000 H3 #14 0.000 H4 #15 0.000 H5 #16 0.000 H3A #17 0.000 H5A #18 0.000 model FENHAH RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 4 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty C1 #1 64 N2 #2 66 C3 #3 63 O4 #4 59 N5 #5 65 C6 #6 3 O7 #7 7 N8 #8 10 C9 #9 1 C10 #10 1 H8 #11 28 H91 #12 5 H92 #13 5 H93 #14 5 H101 #15 5 H102 #16 5 H103 #17 5 # symb C1 #1 C5B N2 #2 N5B C3 #3 C5A O4 #4 OFUR N5 #5 N5A C6 #6 C=ON O7 #7 O=CN N8 #8 NC=O C9 #9 CR C10 #10 CR H8 #11 HNCO H91 #12 HC H92 #13 HC H93 #14 HC H101 #15 HC H102 #16 HC H103 #17 HC # char C1 #1 0.430 N2 #2 -0.565 C3 #3 0.298 O4 #4 -0.019 N5 #5 -0.410 C6 #6 0.716 O7 #7 -0.570 N8 #8 -0.730 C9 #9 0.300 C10 #10 0.180 H8 #11 0.370 H91 #12 0.000 H92 #13 0.000 H93 #14 0.000 H101 #15 0.000 H102 #16 0.000 H103 #17 0.000 # fchar C1 #1 0.000 N2 #2 0.000 C3 #3 0.000 O4 #4 0.000 N5 #5 0.000 C6 #6 0.000 O7 #7 0.000 N8 #8 0.000 C9 #9 0.000 C10 #10 0.000 H8 #11 0.000 H91 #12 0.000 H92 #13 0.000 H93 #14 0.000 H101 #15 0.000 H102 #16 0.000 H103 #17 0.000 model FENJIR RING 1 HAS 2 SUBRINGS PI PAIR ON O OR S 1 PI PAIR ON SP2-N 4 SUBRING 1 has 4 PI electrons PI PAIR ON SP2-N 4 PI PAIR ON SP2-N 7 SUBRING 2 has 4 PI electrons # ty S1 #1 15 C2 #2 1 C3 #3 1 N4 #4 10 C5 #5 3 S5 #6 16 N6 #7 10 C7 #8 1 C71 #9 1 N71 #10 8 C8 #11 1 C9 #12 1 C10 #13 1 C11 #14 1 H21 #15 5 H22 #16 5 H31 #17 5 H32 #18 5 H6 #19 28 H81 #20 5 H82 #21 5 H83 #22 5 H91 #23 5 H92 #24 5 H93 #25 5 H101 #26 5 H102 #27 5 H103 #28 5 H111 #29 5 H112 #30 5 H113 #31 5 # symb S1 #1 S C2 #2 CR C3 #3 CR N4 #4 NC=S C5 #5 C=SN S5 #6 S=C N6 #7 NC=S C7 #8 CR C71 #9 CR N71 #10 NR C8 #11 CR C9 #12 CR C10 #13 CR C11 #14 CR H21 #15 HC H22 #16 HC H31 #17 HC H32 #18 HC H6 #19 HNCS H81 #20 HC H82 #21 HC H83 #22 HC H91 #23 HC H92 #24 HC H93 #25 HC H101 #26 HC H102 #27 HC H103 #28 HC H111 #29 HC H112 #30 HC H113 #31 HC # char S1 #1 -0.460 C2 #2 0.230 C3 #3 0.300 N4 #4 -0.660 C5 #5 0.500 S5 #6 -0.380 N6 #7 -0.730 C7 #8 0.300 C71 #9 0.800 N71 #10 -0.810 C8 #11 0.000 C9 #12 0.000 C10 #13 0.270 C11 #14 0.270 H21 #15 0.000 H22 #16 0.000 H31 #17 0.000 H32 #18 0.000 H6 #19 0.370 H81 #20 0.000 H82 #21 0.000 H83 #22 0.000 H91 #23 0.000 H92 #24 0.000 H93 #25 0.000 H101 #26 0.000 H102 #27 0.000 H103 #28 0.000 H111 #29 0.000 H112 #30 0.000 H113 #31 0.000 # fchar S1 #1 0.000 C2 #2 0.000 C3 #3 0.000 N4 #4 0.000 C5 #5 0.000 S5 #6 0.000 N6 #7 0.000 C7 #8 0.000 C71 #9 0.000 N71 #10 0.000 C8 #11 0.000 C9 #12 0.000 C10 #13 0.000 C11 #14 0.000 H21 #15 0.000 H22 #16 0.000 H31 #17 0.000 H32 #18 0.000 H6 #19 0.000 H81 #20 0.000 H82 #21 0.000 H83 #22 0.000 H91 #23 0.000 H92 #24 0.000 H93 #25 0.000 H101 #26 0.000 H102 #27 0.000 H103 #28 0.000 H111 #29 0.000 H112 #30 0.000 H113 #31 0.000 model FENJOX RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 4 PI electrons # ty S1 #1 15 C2 #2 3 N3 #3 9 C4 #4 1 C5 #5 1 C6 #6 1 C7 #7 1 C8 #8 1 C9 #9 1 N10 #10 10 C11 #11 3 S11 #12 16 N12 #13 10 C13 #14 1 C14 #15 1 H41 #16 5 H51 #17 5 H52 #18 5 H71 #19 5 H72 #20 5 H81 #21 5 H82 #22 5 H83 #23 5 H91 #24 5 H92 #25 5 H93 #26 5 H10 #27 28 H131 #28 5 H132 #29 5 H133 #30 5 H141 #31 5 H142 #32 5 H143 #33 5 H1 #34 5 # symb S1 #1 S C2 #2 C=N N3 #3 N=C C4 #4 CR C5 #5 CR C6 #6 CR C7 #7 CR C8 #8 CR C9 #9 CR N10 #10 NC=S C11 #11 C=SN S11 #12 S=C N12 #13 NC=S C13 #14 CR C14 #15 CR H41 #16 HC H51 #17 HC H52 #18 HC H71 #19 HC H72 #20 HC H81 #21 HC H82 #22 HC H83 #23 HC H91 #24 HC H92 #25 HC H93 #26 HC H10 #27 HNCS H131 #28 HC H132 #29 HC H133 #30 HC H141 #31 HC H142 #32 HC H143 #33 HC H1 #34 HC # char S1 #1 -0.371 C2 #2 0.530 N3 #3 -0.696 C4 #4 0.246 C5 #5 0.230 C6 #6 0.361 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 N10 #10 -0.730 C11 #11 0.500 S11 #12 -0.380 N12 #13 -0.660 C13 #14 0.300 C14 #15 0.300 H41 #16 0.000 H51 #17 0.000 H52 #18 0.000 H71 #19 0.000 H72 #20 0.000 H81 #21 0.000 H82 #22 0.000 H83 #23 0.000 H91 #24 0.000 H92 #25 0.000 H93 #26 0.000 H10 #27 0.370 H131 #28 0.000 H132 #29 0.000 H133 #30 0.000 H141 #31 0.000 H142 #32 0.000 H143 #33 0.000 H1 #34 0.000 # fchar S1 #1 0.000 C2 #2 0.000 N3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 N10 #10 0.000 C11 #11 0.000 S11 #12 0.000 N12 #13 0.000 C13 #14 0.000 C14 #15 0.000 H41 #16 0.000 H51 #17 0.000 H52 #18 0.000 H71 #19 0.000 H72 #20 0.000 H81 #21 0.000 H82 #22 0.000 H83 #23 0.000 H91 #24 0.000 H92 #25 0.000 H93 #26 0.000 H10 #27 0.000 H131 #28 0.000 H132 #29 0.000 H133 #30 0.000 H141 #31 0.000 H142 #32 0.000 H143 #33 0.000 H1 #34 0.000 model FENJUD RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 1 PI PAIR ON SP2-N 4 SUBRING 1 has 4 PI electrons SUBRING 2 has 0 PI electrons # ty N1 #1 10 C2 #2 3 S2 #3 16 N3 #4 10 C4 #5 3 O4 #6 7 C5 #7 1 C6 #8 1 C7 #9 1 C8 #10 1 C9 #11 1 C10 #12 1 C11 #13 1 S11 #14 15 H1 #15 28 H61 #16 5 H62 #17 5 H71 #18 5 H72 #19 5 H81 #20 5 H82 #21 5 H91 #22 5 H92 #23 5 H101 #24 5 H102 #25 5 H111 #26 5 H112 #27 5 H113 #28 71 # symb N1 #1 NC=S C2 #2 C=SN S2 #3 S=C N3 #4 NC=O C4 #5 C=ON O4 #6 O=CN C5 #7 CR C6 #8 CR C7 #9 CR C8 #10 CR C9 #11 CR C10 #12 CR C11 #13 CR S11 #14 S H1 #15 HNCS H61 #16 HC H62 #17 HC H71 #18 HC H72 #19 HC H81 #20 HC H82 #21 HC H91 #22 HC H92 #23 HC H101 #24 HC H102 #25 HC H111 #26 HC H112 #27 HC H113 #28 HS # char N1 #1 -0.730 C2 #2 0.500 S2 #3 -0.380 N3 #4 -0.420 C4 #5 0.569 O4 #6 -0.570 C5 #7 0.361 C6 #8 0.000 C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 C10 #12 0.300 C11 #13 0.230 S11 #14 -0.410 H1 #15 0.370 H61 #16 0.000 H62 #17 0.000 H71 #18 0.000 H72 #19 0.000 H81 #20 0.000 H82 #21 0.000 H91 #22 0.000 H92 #23 0.000 H101 #24 0.000 H102 #25 0.000 H111 #26 0.000 H112 #27 0.000 H113 #28 0.180 # fchar N1 #1 0.000 C2 #2 0.000 S2 #3 0.000 N3 #4 0.000 C4 #5 0.000 O4 #6 0.000 C5 #7 0.000 C6 #8 0.000 C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 C10 #12 0.000 C11 #13 0.000 S11 #14 0.000 H1 #15 0.000 H61 #16 0.000 H62 #17 0.000 H71 #18 0.000 H72 #19 0.000 H81 #20 0.000 H82 #21 0.000 H91 #22 0.000 H92 #23 0.000 H101 #24 0.000 H102 #25 0.000 H111 #26 0.000 H112 #27 0.000 H113 #28 0.000 model FENNUH # ty P1 #1 75 N1 #2 40 N2 #3 40 C1 #4 3 C2 #5 1 C3 #6 1 C4 #7 1 C5 #8 1 H1 #9 71 H21 #10 5 H22 #11 5 H23 #12 5 H31 #13 5 H32 #14 5 H33 #15 5 H41 #16 5 H42 #17 5 H43 #18 5 H51 #19 5 H52 #20 5 H53 #21 5 # symb P1 #1 -P=C N1 #2 NC=P N2 #3 NC=P C1 #4 C=P C2 #5 CR C3 #6 CR C4 #7 CR C5 #8 CR H1 #9 HP H21 #10 HC H22 #11 HC H23 #12 HC H31 #13 HC H32 #14 HC H33 #15 HC H41 #16 HC H42 #17 HC H43 #18 HC H51 #19 HC H52 #20 HC H53 #21 HC # char P1 #1 -0.343 N1 #2 -0.788 N2 #3 -0.788 C1 #4 0.347 C2 #5 0.369 C3 #6 0.369 C4 #7 0.369 C5 #8 0.369 H1 #9 0.096 H21 #10 0.000 H22 #11 0.000 H23 #12 0.000 H31 #13 0.000 H32 #14 0.000 H33 #15 0.000 H41 #16 0.000 H42 #17 0.000 H43 #18 0.000 H51 #19 0.000 H52 #20 0.000 H53 #21 0.000 # fchar P1 #1 0.000 N1 #2 0.000 N2 #3 0.000 C1 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 H1 #9 0.000 H21 #10 0.000 H22 #11 0.000 H23 #12 0.000 H31 #13 0.000 H32 #14 0.000 H33 #15 0.000 H41 #16 0.000 H42 #17 0.000 H43 #18 0.000 H51 #19 0.000 H52 #20 0.000 H53 #21 0.000 model FENYIG RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 6 PI PAIR ON SP2-N 11 SUBRING 1 has 4 PI electrons PI PAIR ON SP2-N 6 PI PAIR ON SP2-N 11 SUBRING 2 has 4 PI electrons # ty C1 #1 3 O1 #2 7 C2 #3 3 C3 #4 3 O2 #5 7 N1 #6 10 C4 #7 1 C5 #8 1 C6 #9 1 C7 #10 1 N2 #11 10 N3 #12 53 N4 #13 47 C8 #14 3 O3 #15 7 O4 #16 6 C9 #17 1 C10 #18 1 C11 #19 1 C12 #20 1 H1 #21 5 H2 #22 5 H3 #23 5 H4 #24 5 H5 #25 5 H6 #26 5 H7 #27 5 H8 #28 5 H9 #29 5 H10 #30 5 H11 #31 5 H12 #32 5 H13 #33 5 H14 #34 5 H15 #35 5 H16 #36 5 # symb C1 #1 C=ON O1 #2 O=CN C2 #3 C=N C3 #4 C=ON O2 #5 O=CN N1 #6 NC=O C4 #7 CR C5 #8 CR C6 #9 CR C7 #10 CR N2 #11 NC=O N3 #12 =N= N4 #13 NAZT C8 #14 COO O3 #15 O=CO O4 #16 OC=O C9 #17 CR C10 #18 CR C11 #19 CR C12 #20 CR H1 #21 HC H2 #22 HC H3 #23 HC H4 #24 HC H5 #25 HC H6 #26 HC H7 #27 HC H8 #28 HC H9 #29 HC H10 #30 HC H11 #31 HC H12 #32 HC H13 #33 HC H14 #34 HC H15 #35 HC H16 #36 HC # char C1 #1 0.630 O1 #2 -0.570 C2 #3 0.013 C3 #4 0.630 O2 #5 -0.570 N1 #6 -0.360 C4 #7 0.361 C5 #8 0.000 C6 #9 0.000 C7 #10 0.300 N2 #11 -0.360 N3 #12 0.357 N4 #13 -0.370 C8 #14 0.659 O3 #15 -0.570 O4 #16 -0.430 C9 #17 0.280 C10 #18 0.000 C11 #19 0.000 C12 #20 0.000 H1 #21 0.000 H2 #22 0.000 H3 #23 0.000 H4 #24 0.000 H5 #25 0.000 H6 #26 0.000 H7 #27 0.000 H8 #28 0.000 H9 #29 0.000 H10 #30 0.000 H11 #31 0.000 H12 #32 0.000 H13 #33 0.000 H14 #34 0.000 H15 #35 0.000 H16 #36 0.000 # fchar C1 #1 0.000 O1 #2 0.000 C2 #3 0.000 C3 #4 0.000 O2 #5 0.000 N1 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 C7 #10 0.000 N2 #11 0.000 N3 #12 0.000 N4 #13 0.000 C8 #14 0.000 O3 #15 0.000 O4 #16 0.000 C9 #17 0.000 C10 #18 0.000 C11 #19 0.000 C12 #20 0.000 H1 #21 0.000 H2 #22 0.000 H3 #23 0.000 H4 #24 0.000 H5 #25 0.000 H6 #26 0.000 H7 #27 0.000 H8 #28 0.000 H9 #29 0.000 H10 #30 0.000 H11 #31 0.000 H12 #32 0.000 H13 #33 0.000 H14 #34 0.000 H15 #35 0.000 H16 #36 0.000 model FEPWAY # ty S1 #1 72 S2 #2 72 N1 #3 55 N2 #4 55 C1 #5 41 C2 #6 57 C3 #7 1 H1 #8 36 H2 #9 36 H3 #10 36 H4 #11 5 H5 #12 5 H6 #13 5 # symb S1 #1 S2CM S2 #2 S2CM N1 #3 NCN+ N2 #4 NCN+ C1 #5 CS2M C2 #6 CNN+ C3 #7 CR H1 #8 HNN+ H2 #9 HNN+ H3 #10 HNN+ H4 #11 HC H5 #12 HC H6 #13 HC # char S1 #1 -0.750 S2 #2 -0.750 N1 #3 -0.832 N2 #4 -0.754 C1 #5 1.028 C2 #6 0.604 C3 #7 0.105 H1 #8 0.450 H2 #9 0.450 H3 #10 0.450 H4 #11 0.000 H5 #12 0.000 H6 #13 0.000 # fchar S1 #1 -0.500 S2 #2 -0.500 N1 #3 0.500 N2 #4 0.500 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 H1 #8 0.000 H2 #9 0.000 H3 #10 0.000 H4 #11 0.000 H5 #12 0.000 H6 #13 0.000 model FEPWOM # ty S1 #1 15 F1 #2 11 F2 #3 11 N1 #4 42 C1 #5 1 C2 #6 4 C1B #7 1 S1B #8 15 F1B #9 11 F2B #10 11 C2B #11 4 N1B #12 42 # symb S1 #1 S F1 #2 F F2 #3 F N1 #4 NSP C1 #5 CR C2 #6 CSP C1B #7 CR S1B #8 S F1B #9 F F2B #10 F C2B #11 CSP N1B #12 NSP # char S1 #1 -0.266 F1 #2 -0.340 F2 #3 -0.340 N1 #4 -0.557 C1 #5 0.910 C2 #6 0.593 C1B #7 0.910 S1B #8 -0.266 F1B #9 -0.340 F2B #10 -0.340 C2B #11 0.593 N1B #12 -0.557 # fchar S1 #1 0.000 F1 #2 0.000 F2 #3 0.000 N1 #4 0.000 C1 #5 0.000 C2 #6 0.000 C1B #7 0.000 S1B #8 0.000 F1B #9 0.000 F2B #10 0.000 C2B #11 0.000 N1B #12 0.000 model FESCAH # ty N1 #1 10 C1 #2 3 O1 #3 7 H1 #4 5 C1A #5 3 C1B #6 3 O1A #7 7 H1A #8 5 O1B #9 7 H1B #10 5 # symb N1 #1 NC=O C1 #2 C=ON O1 #3 O=CN H1 #4 HC C1A #5 C=ON C1B #6 C=ON O1A #7 O=CN H1A #8 HC O1B #9 O=CN H1B #10 HC # char N1 #1 -0.180 C1 #2 0.570 O1 #3 -0.570 H1 #4 0.060 C1A #5 0.570 C1B #6 0.570 O1A #7 -0.570 H1A #8 0.060 O1B #9 -0.570 H1B #10 0.060 # fchar N1 #1 0.000 C1 #2 0.000 O1 #3 0.000 H1 #4 0.000 C1A #5 0.000 C1B #6 0.000 O1A #7 0.000 H1A #8 0.000 O1B #9 0.000 H1B #10 0.000 model FESMIZ RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty CL1 #1 12 CL2 #2 12 CL3 #3 12 C1 #4 1 C2 #5 1 C3 #6 3 C4 #7 37 C5 #8 37 C6 #9 37 C7 #10 37 C8 #11 37 C9 #12 37 N1 #13 9 N2 #14 40 O1 #15 6 O2 #16 6 H1 #17 5 H2 #18 5 H3 #19 5 H4 #20 5 H5 #21 5 H6 #22 5 H7 #23 28 H8 #24 28 H9 #25 21 # symb CL1 #1 CL CL2 #2 CL CL3 #3 CL C1 #4 CR C2 #5 CR C3 #6 C=N C4 #7 CB C5 #8 CB C6 #9 CB C7 #10 CB C8 #11 CB C9 #12 CB N1 #13 N=C N2 #14 NC=N O1 #15 OR O2 #16 OR H1 #17 HC H2 #18 HC H3 #19 HC H4 #20 HC H5 #21 HC H6 #22 HC H7 #23 HNCN H8 #24 HNCN H9 #25 HOR # char CL1 #1 -0.290 CL2 #2 -0.290 CL3 #3 -0.290 C1 #4 0.870 C2 #5 0.560 C3 #6 0.414 C4 #7 0.086 C5 #8 -0.150 C6 #9 -0.150 C7 #10 -0.150 C8 #11 -0.150 C9 #12 -0.150 N1 #13 -0.513 N2 #14 -0.850 O1 #15 -0.680 O2 #16 -0.217 H1 #17 0.000 H2 #18 0.150 H3 #19 0.150 H4 #20 0.150 H5 #21 0.150 H6 #22 0.150 H7 #23 0.400 H8 #24 0.400 H9 #25 0.400 # fchar CL1 #1 0.000 CL2 #2 0.000 CL3 #3 0.000 C1 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 C9 #12 0.000 N1 #13 0.000 N2 #14 0.000 O1 #15 0.000 O2 #16 0.000 H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000 H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 model FETRUR RING 1 HAS 3 SUBRINGS PI PAIR ON SP2-N 13 PI PAIR ON SP2-N 3 SUBRING 1 has 4 PI electrons PI PAIR ON SP2-N 14 PI PAIR ON SP2-N 13 SUBRING 2 has 4 PI electrons PI PAIR ON SP2-N 3 PI PAIR ON SP2-N 13 PI PAIR ON SP2-N 14 SUBRING 3 has 6 PI electrons # ty N1 #1 34 C1 #2 1 N2 #3 8 C2 #4 1 H1 #5 36 H2 #6 5 H3 #7 5 H4 #8 5 C1C #9 1 C1D #10 1 H2L #11 5 C2C #12 1 N2D #13 8 N2C #14 8 H2C #15 5 H2I #16 5 H2D #17 5 H2M #18 5 H3C #19 5 H4C #20 5 C2D #21 1 H3D #22 5 H4D #23 5 # symb N1 #1 NR+ C1 #2 CR N2 #3 NR C2 #4 CR H1 #5 HNR+ H2 #6 HC H3 #7 HC H4 #8 HC C1C #9 CR C1D #10 CR H2L #11 HC C2C #12 CR N2D #13 NR N2C #14 NR H2C #15 HC H2I #16 HC H2D #17 HC H2M #18 HC H3C #19 HC H4C #20 HC C2D #21 CR H3D #22 HC H4D #23 HC # char N1 #1 -0.959 C1 #2 0.773 N2 #3 -0.810 C2 #4 0.540 H1 #5 0.450 H2 #6 0.000 H3 #7 0.000 H4 #8 0.000 C1C #9 0.773 C1D #10 0.773 H2L #11 0.000 C2C #12 0.540 N2D #13 -0.810 N2C #14 -0.810 H2C #15 0.000 H2I #16 0.000 H2D #17 0.000 H2M #18 0.000 H3C #19 0.000 H4C #20 0.000 C2D #21 0.540 H3D #22 0.000 H4D #23 0.000 # fchar N1 #1 1.000 C1 #2 0.000 N2 #3 0.000 C2 #4 0.000 H1 #5 0.000 H2 #6 0.000 H3 #7 0.000 H4 #8 0.000 C1C #9 0.000 C1D #10 0.000 H2L #11 0.000 C2C #12 0.000 N2D #13 0.000 N2C #14 0.000 H2C #15 0.000 H2I #16 0.000 H2D #17 0.000 H2M #18 0.000 H3C #19 0.000 H4C #20 0.000 C2D #21 0.000 H3D #22 0.000 H4D #23 0.000 model FETWOQ RING 1 HAS 2 SUBRINGS SUBRING 2 IS A 4-MEMBERED RING SUBRING 1 has 0 PI electrons RING 2 HAS 1 SUBRINGS PI PAIR ON SP2-N 12 SUBRING 1 has 2 PI electrons # ty C1 #1 20 C2 #2 1 C3 #3 1 C4 #4 1 C5 #5 20 C6 #6 20 C7 #7 3 C8 #8 3 C9 #9 1 C10 #10 1 C11 #11 3 N1 #12 10 O1 #13 6 O2 #14 6 O3 #15 7 O4 #16 7 O5 #17 7 H1 #18 5 H2 #19 5 H3 #20 5 H4 #21 5 H5 #22 5 H6 #23 5 H7 #24 5 H8 #25 5 H9 #26 5 H10 #27 5 H11 #28 5 H12 #29 21 H13 #30 21 # symb C1 #1 CR4R C2 #2 CR C3 #3 CR C4 #4 CR C5 #5 CR4R C6 #6 CR4R C7 #7 C=OR C8 #8 C=ON C9 #9 CR C10 #10 CR C11 #11 C=ON N1 #12 NC=O O1 #13 OR O2 #14 OR O3 #15 O=CR O4 #16 O=CN O5 #17 O=CN H1 #18 HC H2 #19 HC H3 #20 HC H4 #21 HC H5 #22 HC H6 #23 HC H7 #24 HC H8 #25 HC H9 #26 HC H10 #27 HC H11 #28 HC H12 #29 HOR H13 #30 HOR # char C1 #1 0.053 C2 #2 0.000 C3 #3 0.280 C4 #4 0.280 C5 #5 0.000 C6 #6 0.278 C7 #7 0.464 C8 #8 0.569 C9 #9 0.061 C10 #10 0.061 C11 #11 0.569 N1 #12 -0.345 O1 #13 -0.680 O2 #14 -0.680 O3 #15 -0.570 O4 #16 -0.570 O5 #17 -0.570 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000 H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000 H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 H11 #28 0.000 H12 #29 0.400 H13 #30 0.400 # fchar C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 C10 #10 0.000 C11 #11 0.000 N1 #12 0.000 O1 #13 0.000 O2 #14 0.000 O3 #15 0.000 O4 #16 0.000 O5 #17 0.000 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000 H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000 H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 H11 #28 0.000 H12 #29 0.000 H13 #30 0.000 model FEVNUP RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 4 PI PAIR ON SP2-N 8 SUBRING 1 has 4 PI electrons # ty CL1 #1 12 CL2 #2 12 CL3 #3 12 N1 #4 10 C1 #5 1 C2 #6 3 O1 #7 7 N2 #8 10 C3 #9 3 N3 #10 9 C4 #11 1 C5 #12 1 O2 #13 6 H1 #14 5 H2 #15 5 H3 #16 5 H4 #17 28 H5 #18 5 H6 #19 21 # symb CL1 #1 CL CL2 #2 CL CL3 #3 CL N1 #4 NC=O C1 #5 CR C2 #6 CONN O1 #7 O=CN N2 #8 NC=O C3 #9 C=N N3 #10 N=C C4 #11 CR C5 #12 CR O2 #13 OR H1 #14 HC H2 #15 HC H3 #16 HC H4 #17 HNCO H5 #18 HC H6 #19 HOR # char CL1 #1 0.002 CL2 #2 -0.290 CL3 #3 -0.290 N1 #4 -0.660 C1 #5 0.300 C2 #6 0.690 O1 #7 -0.570 N2 #8 -0.490 C3 #9 0.449 N3 #10 -0.452 C4 #11 0.641 C5 #12 0.580 O2 #13 -0.680 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000 H4 #17 0.370 H5 #18 0.000 H6 #19 0.400 # fchar CL1 #1 0.000 CL2 #2 0.000 CL3 #3 0.000 N1 #4 0.000 C1 #5 0.000 C2 #6 0.000 O1 #7 0.000 N2 #8 0.000 C3 #9 0.000 N3 #10 0.000 C4 #11 0.000 C5 #12 0.000 O2 #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000 H4 #17 0.000 H5 #18 0.000 H6 #19 0.000 model FEYLUQ RING 1 HAS 2 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 8 PI PAIR ON SP2-N 9 SUBRING 2 has 4 PI electrons SUBRING 1 IS AROMATIC # ty O1 #1 59 O2 #2 32 O3 #3 32 O4 #4 32 O5 #5 32 N1 #6 65 N2 #7 65 N3 #8 40 N4 #9 40 N5 #10 45 N6 #11 45 C1 #12 1 C2 #13 1 C3 #14 64 C4 #15 64 H1 #16 5 H2 #17 5 H3 #18 5 H4 #19 5 # symb O1 #1 OFUR O2 #2 O2N O3 #3 O2N O4 #4 O2N O5 #5 O2N N1 #6 N5A N2 #7 N5A N3 #8 NC=N N4 #9 NC=N N5 #10 NO2 N6 #11 NO2 C1 #12 CR C2 #13 CR C3 #14 C5B C4 #15 C5B H1 #16 HC H2 #17 HC H3 #18 HC H4 #19 HC # char O1 #1 0.242 O2 #2 -0.520 O3 #3 -0.520 O4 #4 -0.520 O5 #5 -0.520 N1 #6 -0.410 N2 #7 -0.410 N3 #8 -0.456 N4 #9 -0.456 N5 #10 1.044 N6 #11 1.044 C1 #12 0.369 C2 #13 0.369 C3 #14 0.372 C4 #15 0.372 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 # fchar O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 O4 #4 0.000 O5 #5 0.000 N1 #6 0.000 N2 #7 0.000 N3 #8 0.000 N4 #9 0.000 N5 #10 0.000 N6 #11 0.000 C1 #12 0.000 C2 #13 0.000 C3 #14 0.000 C4 #15 0.000 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 model FEZPOP # ty S1 #1 16 O1 #2 35 N1 #3 10 C1 #4 3 H1 #5 28 N1B #6 10 C1B #7 3 H1B #8 28 S1B #9 16 O1B #10 35 # symb S1 #1 S=C O1 #2 OM2 N1 #3 NC=S C1 #4 C=SN H1 #5 HNCS N1B #6 NC=S C1B #7 C=SN H1B #8 HNCS S1B #9 S=C O1B #10 OM2 # char S1 #1 -0.380 O1 #2 -0.861 N1 #3 -0.430 C1 #4 0.301 H1 #5 0.370 N1B #6 -0.430 C1B #7 0.301 H1B #8 0.370 S1B #9 -0.380 O1B #10 -0.861 # fchar S1 #1 0.000 O1 #2 -1.000 N1 #3 0.000 C1 #4 0.000 H1 #5 0.000 N1B #6 0.000 C1B #7 0.000 H1B #8 0.000 S1B #9 0.000 O1B #10 -1.000 model FEZRUX RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 3 PI PAIR ON SP2-N 2 PI PAIR ON SP2-N 5 SUBRING 1 has 8 PI electrons PI PAIR ON SP2-N 2 SUBRING 2 has 6 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty O1 #1 7 N1 #2 10 N2 #3 40 N3 #4 9 N4 #5 40 N5 #6 9 C1 #7 1 C2 #8 3 C3 #9 3 C4 #10 3 C5 #11 2 C6 #12 2 C7 #13 37 C8 #14 37 C9 #15 37 C10 #16 37 C11 #17 37 C12 #18 37 H1 #19 28 H2 #20 28 H3 #21 5 H4 #22 5 H5 #23 5 H6 #24 5 H7 #25 5 H8 #26 5 H9 #27 5 H10 #28 5 H11 #29 5 # symb O1 #1 O=CN N1 #2 NC=O N2 #3 NC=N N3 #4 N=C N4 #5 NC=N N5 #6 N=C C1 #7 CR C2 #8 C=N C3 #9 CGD C4 #10 C=ON C5 #11 C=C C6 #12 C=C C7 #13 CB C8 #14 CB C9 #15 CB C10 #16 CB C11 #17 CB C12 #18 CB H1 #19 HNCN H2 #20 HNCN H3 #21 HC H4 #22 HC H5 #23 HC H6 #24 HC H7 #25 HC H8 #26 HC H9 #27 HC H10 #28 HC H11 #29 HC # char O1 #1 -0.570 N1 #2 -0.100 N2 #3 -0.470 N3 #4 -0.492 N4 #5 -0.408 N5 #6 -0.621 C1 #7 0.061 C2 #8 0.439 C3 #9 0.560 C4 #10 0.616 C5 #11 -0.136 C6 #12 0.143 C7 #13 0.028 C8 #14 -0.150 C9 #15 -0.150 C10 #16 -0.150 C11 #17 -0.150 C12 #18 -0.150 H1 #19 0.400 H2 #20 0.400 H3 #21 0.000 H4 #22 0.000 H5 #23 0.000 H6 #24 0.150 H7 #25 0.150 H8 #26 0.150 H9 #27 0.150 H10 #28 0.150 H11 #29 0.150 # fchar O1 #1 0.000 N1 #2 0.000 N2 #3 0.000 N3 #4 0.000 N4 #5 0.000 N5 #6 0.000 C1 #7 0.000 C2 #8 0.000 C3 #9 0.000 C4 #10 0.000 C5 #11 0.000 C6 #12 0.000 C7 #13 0.000 C8 #14 0.000 C9 #15 0.000 C10 #16 0.000 C11 #17 0.000 C12 #18 0.000 H1 #19 0.000 H2 #20 0.000 H3 #21 0.000 H4 #22 0.000 H5 #23 0.000 H6 #24 0.000 H7 #25 0.000 H8 #26 0.000 H9 #27 0.000 H10 #28 0.000 H11 #29 0.000 model FIBLIL RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 1 PI PAIR ON O OR S 2 SUBRING 1 has 4 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty N1 #1 10 O1 #2 6 C1 #3 1 C2 #4 1 C3 #5 1 C4 #6 1 C5 #7 3 O2 #8 7 C6 #9 37 C7 #10 37 C8 #11 37 C9 #12 37 C10 #13 37 C11 #14 37 N2 #15 45 O3 #16 32 O4 #17 32 H1 #18 5 H2 #19 5 H3 #20 5 H4 #21 5 H5 #22 5 H6 #23 5 H7 #24 5 H8 #25 5 H9 #26 5 H10 #27 5 H11 #28 5 H12 #29 5 # symb N1 #1 NC=O O1 #2 OR C1 #3 CR C2 #4 CR C3 #5 CR C4 #6 CR C5 #7 C=ON O2 #8 O=CN C6 #9 CB C7 #10 CB C8 #11 CB C9 #12 CB C10 #13 CB C11 #14 CB N2 #15 NO2 O3 #16 O2N O4 #17 O2N H1 #18 HC H2 #19 HC H3 #20 HC H4 #21 HC H5 #22 HC H6 #23 HC H7 #24 HC H8 #25 HC H9 #26 HC H10 #27 HC H11 #28 HC H12 #29 HC # char N1 #1 -0.325 O1 #2 -0.316 C1 #3 0.280 C2 #4 0.000 C3 #5 0.000 C4 #6 0.300 C5 #7 0.544 O2 #8 -0.570 C6 #9 0.086 C7 #10 -0.150 C8 #11 -0.150 C9 #12 0.133 C10 #13 -0.150 C11 #14 -0.150 N2 #15 0.907 O3 #16 -0.520 O4 #17 -0.520 H1 #18 0.150 H2 #19 0.150 H3 #20 0.150 H4 #21 0.150 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000 H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 H11 #28 0.000 H12 #29 0.000 # fchar N1 #1 0.000 O1 #2 0.000 C1 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 O2 #8 0.000 C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 C9 #12 0.000 C10 #13 0.000 C11 #14 0.000 N2 #15 0.000 O3 #16 0.000 O4 #17 0.000 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000 H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000 H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 H11 #28 0.000 H12 #29 0.000 model FICDOK RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 1 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty N1 #1 39 C1 #2 1 C2 #3 63 N2 #4 66 C3 #5 64 N3 #6 45 O1 #7 32 O2 #8 32 C4 #9 63 O3 #10 6 C5 #11 1 H1 #12 5 H2 #13 5 H3 #14 5 H4 #15 5 H5 #16 5 H6 #17 5 H7 #18 5 # symb N1 #1 NPYL C1 #2 CR C2 #3 C5A N2 #4 N5B C3 #5 C5B N3 #6 NO2 O1 #7 O2N O2 #8 O2N C4 #9 C5A O3 #10 OC=C C5 #11 CR H1 #12 HC H2 #13 HC H3 #14 HC H4 #15 HC H5 #16 HC H6 #17 HC H7 #18 HC # char N1 #1 0.048 C1 #2 0.256 C2 #3 0.037 N2 #4 -0.565 C3 #5 0.306 N3 #6 0.961 O1 #7 -0.520 O2 #8 -0.520 C4 #9 -0.089 O3 #10 -0.343 C5 #11 0.280 H1 #12 0.000 H2 #13 0.000 H3 #14 0.000 H4 #15 0.150 H5 #16 0.000 H6 #17 0.000 H7 #18 0.000 # fchar N1 #1 0.000 C1 #2 0.000 C2 #3 0.000 N2 #4 0.000 C3 #5 0.000 N3 #6 0.000 O1 #7 0.000 O2 #8 0.000 C4 #9 0.000 O3 #10 0.000 C5 #11 0.000 H1 #12 0.000 H2 #13 0.000 H3 #14 0.000 H4 #15 0.000 H5 #16 0.000 H6 #17 0.000 H7 #18 0.000 model FIFGUW RING 1 HAS 2 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING SUBRING 2 has 0 PI electrons # ty S1 #1 17 O1 #2 7 O2 #3 6 C1 #4 22 C2 #5 22 C3 #6 1 C4 #7 1 C5 #8 1 C6 #9 1 C7 #10 1 C8 #11 1 C9 #12 1 C10 #13 1 C11 #14 1 H1 #15 5 H2 #16 5 H3 #17 5 H4 #18 5 H5 #19 5 H6 #20 5 H7 #21 5 H8 #22 5 H9 #23 5 H10 #24 5 H11 #25 5 H12 #26 5 H13 #27 5 H14 #28 5 H15 #29 5 H16 #30 5 H17 #31 5 H18 #32 5 H19 #33 5 H20 #34 5 # symb S1 #1 S=O O1 #2 O=S O2 #3 OR C1 #4 CR3R C2 #5 CR3R C3 #6 CR C4 #7 CR C5 #8 CR C6 #9 CR C7 #10 CR C8 #11 CR C9 #12 CR C10 #13 CR C11 #14 CR H1 #15 HC H2 #16 HC H3 #17 HC H4 #18 HC H5 #19 HC H6 #20 HC H7 #21 HC H8 #22 HC H9 #23 HC H10 #24 HC H11 #25 HC H12 #26 HC H13 #27 HC H14 #28 HC H15 #29 HC H16 #30 HC H17 #31 HC H18 #32 HC H19 #33 HC H20 #34 HC # char S1 #1 0.211 O1 #2 -0.500 O2 #3 -0.296 C1 #4 0.149 C2 #5 -0.047 C3 #6 0.095 C4 #7 0.000 C5 #8 0.000 C6 #9 0.095 C7 #10 0.000 C8 #11 0.194 C9 #12 0.000 C10 #13 0.000 C11 #14 0.000 H1 #15 0.100 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 H9 #23 0.000 H10 #24 0.000 H11 #25 0.000 H12 #26 0.000 H13 #27 0.000 H14 #28 0.000 H15 #29 0.000 H16 #30 0.000 H17 #31 0.000 H18 #32 0.000 H19 #33 0.000 H20 #34 0.000 # fchar S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 C1 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 C9 #12 0.000 C10 #13 0.000 C11 #14 0.000 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 H9 #23 0.000 H10 #24 0.000 H11 #25 0.000 H12 #26 0.000 H13 #27 0.000 H14 #28 0.000 H15 #29 0.000 H16 #30 0.000 H17 #31 0.000 H18 #32 0.000 H19 #33 0.000 H20 #34 0.000 model FIGYID RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING # ty C1 #1 22 C2 #2 22 C3 #3 22 N1 #4 8 H1 #5 5 H2 #6 5 H3 #7 5 H4 #8 5 H5 #9 5 H6 #10 23 H7 #11 23 # symb C1 #1 CR3R C2 #2 CR3R C3 #3 CR3R N1 #4 NR H1 #5 HC H2 #6 HC H3 #7 HC H4 #8 HC H5 #9 HC H6 #10 HNR H7 #11 HNR # char C1 #1 0.058 C2 #2 -0.200 C3 #3 -0.200 N1 #4 -0.878 H1 #5 0.100 H2 #6 0.100 H3 #7 0.100 H4 #8 0.100 H5 #9 0.100 H6 #10 0.360 H7 #11 0.360 # fchar C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 N1 #4 0.000 H1 #5 0.000 H2 #6 0.000 H3 #7 0.000 H4 #8 0.000 H5 #9 0.000 H6 #10 0.000 H7 #11 0.000 model FIHXID RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 2 SUBRING 1 has 2 PI electrons RING 2 HAS 1 SUBRINGS PI PAIR ON SP2-N 7 PI PAIR ON SP2-N 8 SUBRING 1 has 6 PI electrons # ty BR1 #1 13 O1 #2 6 O2 #3 7 O3 #4 6 O4 #5 7 O5 #6 6 N1 #7 10 N2 #8 10 C1 #9 1 C2 #10 3 C3 #11 1 C4 #12 1 C5 #13 3 C6 #14 1 C7 #15 2 C8 #16 1 C9 #17 2 C10 #18 2 C11 #19 2 H1 #20 5 H2 #21 5 H3 #22 5 H4 #23 5 H5 #24 5 H6 #25 5 H7 #26 28 H8 #27 5 H9 #28 5 H10 #29 5 H11 #30 5 H12 #31 21 H13 #32 21 # symb BR1 #1 BR O1 #2 OR O2 #3 O=CN O3 #4 OR O4 #5 O=CN O5 #6 OR N1 #7 NC=O N2 #8 NC=O C1 #9 CR C2 #10 CONN C3 #11 CR C4 #12 CR C5 #13 C=ON C6 #14 CR C7 #15 C=C C8 #16 CR C9 #17 C=C C10 #18 C=C C11 #19 C=C H1 #20 HC H2 #21 HC H3 #22 HC H4 #23 HC H5 #24 HC H6 #25 HC H7 #26 HNCO H8 #27 HC H9 #28 HC H10 #29 HC H11 #30 HC H12 #31 HOR H13 #32 HOR # char BR1 #1 -0.110 O1 #2 -0.560 O2 #3 -0.570 O3 #4 -0.680 O4 #5 -0.570 O5 #6 -0.680 N1 #7 -0.469 N2 #8 -0.490 C1 #9 0.580 C2 #10 0.690 C3 #11 0.000 C4 #12 0.280 C5 #13 0.616 C6 #14 0.280 C7 #15 0.014 C8 #16 0.280 C9 #17 -0.041 C10 #18 -0.150 C11 #19 -0.040 H1 #20 0.150 H2 #21 0.150 H3 #22 0.150 H4 #23 0.000 H5 #24 0.000 H6 #25 0.000 H7 #26 0.370 H8 #27 0.000 H9 #28 0.000 H10 #29 0.000 H11 #30 0.000 H12 #31 0.400 H13 #32 0.400 # fchar BR1 #1 0.000 O1 #2 0.000 O2 #3 0.000 O3 #4 0.000 O4 #5 0.000 O5 #6 0.000 N1 #7 0.000 N2 #8 0.000 C1 #9 0.000 C2 #10 0.000 C3 #11 0.000 C4 #12 0.000 C5 #13 0.000 C6 #14 0.000 C7 #15 0.000 C8 #16 0.000 C9 #17 0.000 C10 #18 0.000 C11 #19 0.000 H1 #20 0.000 H2 #21 0.000 H3 #22 0.000 H4 #23 0.000 H5 #24 0.000 H6 #25 0.000 H7 #26 0.000 H8 #27 0.000 H9 #28 0.000 H10 #29 0.000 H11 #30 0.000 H12 #31 0.000 H13 #32 0.000 model FIKJAK RING 1 HAS 1 SUBRINGS SUBRING 1 has 2 PI electrons # ty C1 #1 2 C2 #2 2 C3 #3 1 C4 #4 1 C5 #5 1 C6 #6 1 C7 #7 4 C8 #8 4 C9 #9 4 C10 #10 4 C11 #11 4 N1 #12 40 N2 #13 42 N3 #14 42 N4 #15 42 N5 #16 42 N6 #17 42 H1 #18 28 H2 #19 28 H3 #20 5 H4 #21 5 H5 #22 5 H6 #23 5 # symb C1 #1 C=C C2 #2 C=C C3 #3 CR C4 #4 CR C5 #5 CR C6 #6 CR C7 #7 CSP C8 #8 CSP C9 #9 CSP C10 #10 CSP C11 #11 CSP N1 #12 NC=C N2 #13 NSP N3 #14 NSP N4 #15 NSP N5 #16 NSP N6 #17 NSP H1 #18 HNCC H2 #19 HNCC H3 #20 HC H4 #21 HC H5 #22 HC H6 #23 HC # char C1 #1 -0.038 C2 #2 -0.073 C3 #3 0.138 C4 #4 0.400 C5 #5 0.000 C6 #6 0.538 C7 #7 0.492 C8 #8 0.357 C9 #9 0.357 C10 #10 0.357 C11 #11 0.357 N1 #12 -0.900 N2 #13 -0.557 N3 #14 -0.557 N4 #15 -0.557 N5 #16 -0.557 N6 #17 -0.557 H1 #18 0.400 H2 #19 0.400 H3 #20 0.000 H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 # fchar C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 C10 #10 0.000 C11 #11 0.000 N1 #12 0.000 N2 #13 0.000 N3 #14 0.000 N4 #15 0.000 N5 #16 0.000 N6 #17 0.000 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000 H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 model FIKZOO10 RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS PI PAIR ON O OR S 11 PI PAIR ON SP2-N 10 SUBRING 1 has 6 PI electrons # ty C1 #1 37 C2 #2 37 C3 #3 37 C4 #4 37 C5 #5 37 C6 #6 37 C7 #7 2 C8 #8 2 C9 #9 3 N1 #10 10 S1 #11 15 S2 #12 16 H1 #13 5 H2 #14 5 H3 #15 5 H4 #16 5 H5 #17 5 H6 #18 5 H7 #19 28 # symb C1 #1 CB C2 #2 CB C3 #3 CB C4 #4 CB C5 #5 CB C6 #6 CB C7 #7 C=C C8 #8 C=C C9 #9 C=SN N1 #10 NC=S S1 #11 S S2 #12 S=C H1 #13 HC H2 #14 HC H3 #15 HC H4 #16 HC H5 #17 HC H6 #18 HC H7 #19 HNCS # char C1 #1 0.028 C2 #2 -0.150 C3 #3 -0.150 C4 #4 -0.150 C5 #5 -0.150 C6 #6 -0.150 C7 #7 0.081 C8 #8 -0.049 C9 #9 0.581 N1 #10 -0.539 S1 #11 -0.242 S2 #12 -0.380 H1 #13 0.150 H2 #14 0.150 H3 #15 0.150 H4 #16 0.150 H5 #17 0.150 H6 #18 0.150 H7 #19 0.370 # fchar C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 N1 #10 0.000 S1 #11 0.000 S2 #12 0.000 H1 #13 0.000 H2 #14 0.000 H3 #15 0.000 H4 #16 0.000 H5 #17 0.000 H6 #18 0.000 H7 #19 0.000 model FILGEM RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 13 SUBRING 1 has 6 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty C1 #1 2 C2 #2 2 C3 #3 3 C4 #4 2 C5 #5 2 C6 #6 1 C7 #7 4 C8 #8 37 C9 #9 37 C10 #10 37 C11 #11 37 C12 #12 37 N1 #13 10 N2 #14 42 N3 #15 38 O1 #16 7 H1 #17 28 H2 #18 5 H3 #19 5 H4 #20 5 H5 #21 5 H6 #22 5 H7 #23 5 H8 #24 5 H9 #25 5 # symb C1 #1 C=C C2 #2 C=C C3 #3 C=ON C4 #4 C=C C5 #5 C=C C6 #6 CR C7 #7 CSP C8 #8 CB C9 #9 CB C10 #10 CB C11 #11 CB C12 #12 CB N1 #13 NC=O N2 #14 NSP N3 #15 NPYD O1 #16 O=CN H1 #17 HNCO H2 #18 HC H3 #19 HC H4 #20 HC H5 #21 HC H6 #22 HC H7 #23 HC H8 #24 HC H9 #25 HC # char C1 #1 -0.028 C2 #2 -0.029 C3 #3 0.616 C4 #4 0.079 C5 #5 -0.150 C6 #6 0.138 C7 #7 0.492 C8 #8 0.028 C9 #9 -0.150 C10 #10 0.160 C11 #11 0.160 C12 #12 -0.150 N1 #13 -0.539 N2 #14 -0.557 N3 #15 -0.620 O1 #16 -0.570 H1 #17 0.370 H2 #18 0.150 H3 #19 0.000 H4 #20 0.000 H5 #21 0.000 H6 #22 0.150 H7 #23 0.150 H8 #24 0.150 H9 #25 0.150 # fchar C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 C10 #10 0.000 C11 #11 0.000 C12 #12 0.000 N1 #13 0.000 N2 #14 0.000 N3 #15 0.000 O1 #16 0.000 H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000 H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 model FILNOD RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 4 SUBRING 1 has 2 PI electrons SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC EXOCYCLIC MULT BOND 6 7 EXOCYCLIC MULT BOND 11 10 # ty S1 #1 17 O1 #2 7 O2 #3 6 N1 #4 8 C1 #5 1 C2 #6 37 C3 #7 37 C4 #8 37 C5 #9 37 C6 #10 37 C7 #11 37 C8 #12 1 C9 #13 1 H1 #14 21 H2 #15 5 H3 #16 5 H4 #17 5 H5 #18 5 H6 #19 5 H7 #20 5 H8 #21 5 H9 #22 5 H10 #23 5 H11 #24 5 # symb S1 #1 S=O O1 #2 O=S O2 #3 -O- N1 #4 NR C1 #5 CR C2 #6 CB C3 #7 CB C4 #8 CB C5 #9 CB C6 #10 CB C7 #11 CB C8 #12 CR C9 #13 CR H1 #14 HO H2 #15 HC H3 #16 HC H4 #17 HC H5 #18 HC H6 #19 HC H7 #20 HC H8 #21 HC H9 #22 HC H10 #23 HC H11 #24 HC # char S1 #1 0.498 O1 #2 -0.500 O2 #3 -0.300 N1 #4 -0.432 C1 #5 0.413 C2 #6 -0.143 C3 #7 -0.150 C4 #8 -0.150 C5 #9 -0.150 C6 #10 -0.150 C7 #11 0.064 C8 #12 0.000 C9 #13 0.000 H1 #14 0.400 H2 #15 0.150 H3 #16 0.150 H4 #17 0.150 H5 #18 0.150 H6 #19 0.000 H7 #20 0.000 H8 #21 0.000 H9 #22 0.000 H10 #23 0.000 H11 #24 0.000 # fchar S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 N1 #4 0.000 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000 C9 #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000 H4 #17 0.000 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000 H8 #21 0.000 H9 #22 0.000 H10 #23 0.000 H11 #24 0.000 model FINBIN RING 1 HAS 2 SUBRINGS PI PAIR ON O OR S 12 PI PAIR ON O OR S 13 SUBRING 1 has 4 PI electrons PI PAIR ON O OR S 13 PI PAIR ON O OR S 14 SUBRING 2 has 4 PI electrons # ty CL1 #1 12 CL2 #2 12 CL3 #3 12 CL4 #4 12 CL5 #5 12 CL6 #6 12 CL7 #7 12 CL8 #8 12 CL9 #9 12 P1 #10 26 P2 #11 26 O1 #12 6 O2 #13 6 O3 #14 6 C1 #15 1 C2 #16 1 C3 #17 1 C4 #18 1 C5 #19 1 C6 #20 1 H1 #21 5 H2 #22 5 H3 #23 5 # symb CL1 #1 CL CL2 #2 CL CL3 #3 CL CL4 #4 CL CL5 #5 CL CL6 #6 CL CL7 #7 CL CL8 #8 CL CL9 #9 CL P1 #10 P P2 #11 P O1 #12 OPO2 O2 #13 OPO2 O3 #14 OPO2 C1 #15 CR C2 #16 CR C3 #17 CR C4 #18 CR C5 #19 CR C6 #20 CR H1 #21 HC H2 #22 HC H3 #23 HC # char CL1 #1 -0.290 CL2 #2 -0.290 CL3 #3 -0.290 CL4 #4 -0.290 CL5 #5 -0.290 CL6 #6 -0.290 CL7 #7 -0.290 CL8 #8 -0.290 CL9 #9 -0.290 P1 #10 0.303 P2 #11 -0.501 O1 #12 -0.381 O2 #13 -0.381 O3 #14 -0.381 C1 #15 0.447 C2 #16 0.447 C3 #17 0.447 C4 #18 0.870 C5 #19 0.870 C6 #20 0.870 H1 #21 0.000 H2 #22 0.000 H3 #23 0.000 # fchar CL1 #1 0.000 CL2 #2 0.000 CL3 #3 0.000 CL4 #4 0.000 CL5 #5 0.000 CL6 #6 0.000 CL7 #7 0.000 CL8 #8 0.000 CL9 #9 0.000 P1 #10 0.000 P2 #11 0.000 O1 #12 0.000 O2 #13 0.000 O3 #14 0.000 C1 #15 0.000 C2 #16 0.000 C3 #17 0.000 C4 #18 0.000 C5 #19 0.000 C6 #20 0.000 H1 #21 0.000 H2 #22 0.000 H3 #23 0.000 model FINPEX RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 4-MEMBERED RING # ty O1 #1 6 O2 #2 7 O3 #3 6 N1 #4 34 C1 #5 20 C2 #6 20 C3 #7 20 C4 #8 20 C5 #9 3 C6 #10 1 H1 #11 5 H2 #12 5 H3 #13 5 H4 #14 5 H5 #15 5 H6 #16 5 H7 #17 5 H8 #18 21 H9 #19 36 H10 #20 36 H11 #21 36 H12 #22 24 # symb O1 #1 OC=O O2 #2 O=CO O3 #3 OR N1 #4 NR+ C1 #5 CR4R C2 #6 CR4R C3 #7 CR4R C4 #8 CR4R C5 #9 COO C6 #10 CR H1 #11 HC H2 #12 HC H3 #13 HC H4 #14 HC H5 #15 HC H6 #16 HC H7 #17 HC H8 #18 HOR H9 #19 HNR+ H10 #20 HNR+ H11 #21 HNR+ H12 #22 HOCO # char O1 #1 -0.650 O2 #2 -0.570 O3 #3 -0.680 N1 #4 -0.822 C1 #5 0.525 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.667 C6 #10 0.280 H1 #11 0.000 H2 #12 0.000 H3 #13 0.000 H4 #14 0.000 H5 #15 0.000 H6 #16 0.000 H7 #17 0.000 H8 #18 0.400 H9 #19 0.450 H10 #20 0.450 H11 #21 0.450 H12 #22 0.500 # fchar O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 N1 #4 1.000 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 H1 #11 0.000 H2 #12 0.000 H3 #13 0.000 H4 #14 0.000 H5 #15 0.000 H6 #16 0.000 H7 #17 0.000 H8 #18 0.000 H9 #19 0.000 H10 #20 0.000 H11 #21 0.000 H12 #22 0.000 model FITGIY RING 1 HAS 1 SUBRINGS SUBRING 1 has 4 PI electrons # ty N1 #1 9 C1 #2 3 C2 #3 1 C3 #4 2 C4 #5 3 O1 #6 7 O2 #7 6 C5 #8 1 C6 #9 1 C7 #10 2 N2 #11 40 C8 #12 1 C9 #13 1 O3 #14 6 H1 #15 5 H2 #16 5 H3 #17 5 H4 #18 5 H5 #19 5 H6 #20 5 H7 #21 5 H8 #22 5 H9 #23 28 H10 #24 28 H11 #25 5 H12 #26 5 H13 #27 5 H14 #28 21 # symb N1 #1 N=C C1 #2 C=N C2 #3 CR C3 #4 C=C C4 #5 COO O1 #6 O=CO O2 #7 OC=O C5 #8 CR C6 #9 CR C7 #10 C=C N2 #11 NC=C C8 #12 CR C9 #13 CR O3 #14 OR H1 #15 HC H2 #16 HC H3 #17 HC H4 #18 HC H5 #19 HC H6 #20 HC H7 #21 HC H8 #22 HC H9 #23 HNCC H10 #24 HNCC H11 #25 HC H12 #26 HC H13 #27 HC H14 #28 HOR # char N1 #1 -0.696 C1 #2 0.375 C2 #3 0.061 C3 #4 0.029 C4 #5 0.706 O1 #6 -0.570 O2 #7 -0.430 C5 #8 0.280 C6 #9 0.000 C7 #10 -0.038 N2 #11 -0.900 C8 #12 0.664 C9 #13 0.000 O3 #14 -0.680 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 H9 #23 0.400 H10 #24 0.400 H11 #25 0.000 H12 #26 0.000 H13 #27 0.000 H14 #28 0.400 # fchar N1 #1 0.000 C1 #2 0.000 C2 #3 0.000 C3 #4 0.000 C4 #5 0.000 O1 #6 0.000 O2 #7 0.000 C5 #8 0.000 C6 #9 0.000 C7 #10 0.000 N2 #11 0.000 C8 #12 0.000 C9 #13 0.000 O3 #14 0.000 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 H9 #23 0.000 H10 #24 0.000 H11 #25 0.000 H12 #26 0.000 H13 #27 0.000 H14 #28 0.000 model FITSEG RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING # ty C1 #1 22 C2 #2 4 N1 #3 42 C3 #4 22 C4 #5 4 N2 #6 42 H1 #7 5 H2 #8 5 C3B #9 22 C4B #10 4 H2B #11 5 N2B #12 42 # symb C1 #1 CR3R C2 #2 CSP N1 #3 NSP C3 #4 CR3R C4 #5 CSP N2 #6 NSP H1 #7 HC H2 #8 HC C3B #9 CR3R C4B #10 CSP H2B #11 HC N2B #12 NSP # char C1 #1 0.005 C2 #2 0.452 N1 #3 -0.557 C3 #4 0.005 C4 #5 0.452 N2 #6 -0.557 H1 #7 0.100 H2 #8 0.100 C3B #9 0.005 C4B #10 0.452 H2B #11 0.100 N2B #12 -0.557 # fchar C1 #1 0.000 C2 #2 0.000 N1 #3 0.000 C3 #4 0.000 C4 #5 0.000 N2 #6 0.000 H1 #7 0.000 H2 #8 0.000 C3B #9 0.000 C4B #10 0.000 H2B #11 0.000 N2B #12 0.000 model FITTIL RING 1 HAS 2 SUBRINGS SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 7 SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 2 IS AROMATIC # ty N1 #1 38 C1 #2 37 N2 #3 58 C2 #4 64 C3 #5 63 C4 #6 37 N3 #7 39 C5 #8 63 N4 #9 66 N5 #10 40 C6 #11 1 H1 #12 5 H2 #13 23 H3 #14 28 H4 #15 28 H5 #16 5 H6 #17 5 H7 #18 5 H8 #19 5 # symb N1 #1 NPYD C1 #2 CB N2 #3 NPD+ C2 #4 C5B C3 #5 C5A C4 #6 CB N3 #7 NPYL C5 #8 C5A N4 #9 N5B N5 #10 NC=N C6 #11 CR H1 #12 HC H2 #13 HPYL H3 #14 HNCN H4 #15 HNCN H5 #16 HC H6 #17 HC H7 #18 HC H8 #19 HC # char N1 #1 -0.620 C1 #2 0.521 N2 #3 -0.156 C2 #4 0.534 C3 #5 -0.152 C4 #6 0.410 N3 #7 0.033 C5 #8 0.037 N4 #9 -0.565 N5 #10 -0.900 C6 #11 0.488 H1 #12 0.150 H2 #13 0.270 H3 #14 0.400 H4 #15 0.400 H5 #16 0.150 H6 #17 0.000 H7 #18 0.000 H8 #19 0.000 # fchar N1 #1 0.000 C1 #2 0.000 N2 #3 1.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 N3 #7 0.000 C5 #8 0.000 N4 #9 0.000 N5 #10 0.000 C6 #11 0.000 H1 #12 0.000 H2 #13 0.000 H3 #14 0.000 H4 #15 0.000 H5 #16 0.000 H6 #17 0.000 H7 #18 0.000 H8 #19 0.000 model FIVNUT RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 3 SUBRING 1 has 6 PI electrons # ty S1 #1 16 O1 #2 7 N1 #3 40 N2 #4 10 N3 #5 42 C1 #6 2 C2 #7 2 C3 #8 3 C4 #9 2 C5 #10 2 C6 #11 1 C7 #12 1 C8 #13 1 C9 #14 1 C10 #15 3 C11 #16 4 C12 #17 1 H1 #18 28 H2 #19 28 H3 #20 5 H4 #21 5 H5 #22 5 H6 #23 5 H7 #24 5 H8 #25 5 H9 #26 5 H10 #27 5 H11 #28 5 H12 #29 5 H13 #30 5 H14 #31 5 H15 #32 5 # symb S1 #1 S=C O1 #2 O=CR N1 #3 NC=C N2 #4 NC=S N3 #5 NSP C1 #6 C=C C2 #7 C=C C3 #8 C=OR C4 #9 C=C C5 #10 C=C C6 #11 CR C7 #12 CR C8 #13 CR C9 #14 CR C10 #15 C=SN C11 #16 CSP C12 #17 CR H1 #18 HNCS H2 #19 HNCS H3 #20 HC H4 #21 HC H5 #22 HC H6 #23 HC H7 #24 HC H8 #25 HC H9 #26 HC H10 #27 HC H11 #28 HC H12 #29 HC H13 #30 HC H14 #31 HC H15 #32 HC # char S1 #1 -0.380 O1 #2 -0.570 N1 #3 -0.569 N2 #4 -0.800 N3 #5 -0.557 C1 #6 -0.050 C2 #7 -0.124 C3 #8 0.541 C4 #9 -0.124 C5 #10 -0.050 C6 #11 0.369 C7 #12 0.138 C8 #13 0.261 C9 #14 0.000 C10 #15 0.379 C11 #16 0.357 C12 #17 0.138 H1 #18 0.370 H2 #19 0.370 H3 #20 0.150 H4 #21 0.150 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000 H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 H11 #28 0.000 H12 #29 0.000 H13 #30 0.000 H14 #31 0.000 H15 #32 0.000 # fchar S1 #1 0.000 O1 #2 0.000 N1 #3 0.000 N2 #4 0.000 N3 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000 C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 C7 #12 0.000 C8 #13 0.000 C9 #14 0.000 C10 #15 0.000 C11 #16 0.000 C12 #17 0.000 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000 H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000 H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 H11 #28 0.000 H12 #29 0.000 H13 #30 0.000 H14 #31 0.000 H15 #32 0.000 model FIVRAD RING 1 HAS 2 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 6 PI electrons SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 2 IS AROMATIC # ty S1 #1 44 O1 #2 7 N1 #3 65 N2 #4 10 N3 #5 10 C1 #6 64 C2 #7 64 C3 #8 63 C4 #9 37 C5 #10 37 C6 #11 37 C7 #12 37 C8 #13 3 C9 #14 1 C10 #15 1 C11 #16 1 C12 #17 1 H1 #18 28 H2 #19 28 H3 #20 5 H4 #21 5 H5 #22 5 H6 #23 5 H7 #24 5 H8 #25 5 H9 #26 5 H10 #27 5 H11 #28 5 H12 #29 5 H13 #30 5 H14 #31 5 H15 #32 5 # symb S1 #1 STHI O1 #2 O=CN N1 #3 N5A N2 #4 NC=O N3 #5 NC=O C1 #6 C5B C2 #7 C5B C3 #8 C5A C4 #9 CB C5 #10 CB C6 #11 CB C7 #12 CB C8 #13 CONN C9 #14 CR C10 #15 CR C11 #16 CR C12 #17 CR H1 #18 HNCO H2 #19 HNCO H3 #20 HC H4 #21 HC H5 #22 HC H6 #23 HC H7 #24 HC H8 #25 HC H9 #26 HC H10 #27 HC H11 #28 HC H12 #29 HC H13 #30 HC H14 #31 HC H15 #32 HC # char S1 #1 0.181 O1 #2 -0.570 N1 #3 -0.510 N2 #4 -0.493 N3 #5 -0.730 C1 #6 0.352 C2 #7 0.000 C3 #8 0.040 C4 #9 -0.150 C5 #10 -0.150 C6 #11 -0.150 C7 #12 -0.150 C8 #13 0.690 C9 #14 0.300 C10 #15 0.000 C11 #16 0.000 C12 #17 0.000 H1 #18 0.370 H2 #19 0.370 H3 #20 0.150 H4 #21 0.150 H5 #22 0.150 H6 #23 0.150 H7 #24 0.000 H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 H11 #28 0.000 H12 #29 0.000 H13 #30 0.000 H14 #31 0.000 H15 #32 0.000 # fchar S1 #1 0.000 O1 #2 0.000 N1 #3 0.000 N2 #4 0.000 N3 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000 C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 C7 #12 0.000 C8 #13 0.000 C9 #14 0.000 C10 #15 0.000 C11 #16 0.000 C12 #17 0.000 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000 H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000 H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 H11 #28 0.000 H12 #29 0.000 H13 #30 0.000 H14 #31 0.000 H15 #32 0.000 model FIXPIL RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS PI PAIR ON O OR S 14 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty C1 #1 37 C2 #2 37 C3 #3 37 C4 #4 37 C5 #5 37 C6 #6 37 C7 #7 64 C8 #8 63 C9 #9 3 C10 #10 1 C11 #11 1 N1 #12 81 N2 #13 65 O1 #14 59 O2 #15 35 O3 #16 7 H1 #17 5 H2 #18 5 H3 #19 5 H4 #20 5 H5 #21 5 H6 #22 5 H7 #23 5 H8 #24 5 H9 #25 5 H10 #26 5 # symb C1 #1 CB C2 #2 CB C3 #3 CB C4 #4 CB C5 #5 CB C6 #6 CB C7 #7 C5B C8 #8 C5A C9 #9 C=OR C10 #10 CR C11 #11 CR N1 #12 N5B+ N2 #13 N5A O1 #14 OFUR O2 #15 OM2 O3 #16 O=CR H1 #17 HC H2 #18 HC H3 #19 HC H4 #20 HC H5 #21 HC H6 #22 HC H7 #23 HC H8 #24 HC H9 #25 HC H10 #26 HC # char C1 #1 0.387 C2 #2 -0.150 C3 #3 -0.150 C4 #4 -0.143 C5 #5 -0.150 C6 #6 -0.150 C7 #7 0.247 C8 #8 -0.084 C9 #9 0.595 C10 #10 0.143 C11 #11 0.061 N1 #12 0.241 N2 #13 -0.082 O1 #14 -0.019 O2 #15 -0.776 O3 #16 -0.570 H1 #17 0.150 H2 #18 0.150 H3 #19 0.150 H4 #20 0.150 H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 H10 #26 0.000 # fchar C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 C10 #10 0.000 C11 #11 0.000 N1 #12 1.000 N2 #13 0.000 O1 #14 0.000 O2 #15 -1.000 O3 #16 0.000 H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000 H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 H10 #26 0.000 model FIYBIY RING 1 HAS 1 SUBRINGS PI PAIR ON DICOORD N 5 PI PAIR ON O OR S 4 SUBRING 1 has 4 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty S1 #1 18 O1 #2 32 O2 #3 7 O3 #4 6 N1 #5 48 C1 #6 37 C2 #7 37 C3 #8 37 C4 #9 37 C5 #10 37 C6 #11 37 C7 #12 3 C8 #13 1 C9 #14 1 C10 #15 1 H1 #16 5 H2 #17 5 H3 #18 5 H4 #19 5 H5 #20 5 H6 #21 5 H7 #22 5 H8 #23 5 H9 #24 5 H10 #25 5 H11 #26 5 # symb S1 #1 SNO O1 #2 O-S O2 #3 O=CN O3 #4 OC=O N1 #5 NSO C1 #6 CB C2 #7 CB C3 #8 CB C4 #9 CB C5 #10 CB C6 #11 CB C7 #12 C=ON C8 #13 CR C9 #14 CR C10 #15 CR H1 #16 HC H2 #17 HC H3 #18 HC H4 #19 HC H5 #20 HC H6 #21 HC H7 #22 HC H8 #23 HC H9 #24 HC H10 #25 HC H11 #26 HC # char S1 #1 1.143 O1 #2 -0.650 O2 #3 -0.570 O3 #4 -0.430 N1 #5 -1.020 C1 #6 -0.009 C2 #7 -0.150 C3 #8 -0.150 C4 #9 -0.150 C5 #10 -0.150 C6 #11 -0.150 C7 #12 1.150 C8 #13 0.280 C9 #14 0.105 C10 #15 0.000 H1 #16 0.150 H2 #17 0.150 H3 #18 0.150 H4 #19 0.150 H5 #20 0.150 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000 H10 #25 0.000 H11 #26 0.000 # fchar S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 O3 #4 0.000 N1 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000 C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 C7 #12 0.000 C8 #13 0.000 C9 #14 0.000 C10 #15 0.000 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000 H10 #25 0.000 H11 #26 0.000 model FIZGEA RING 1 HAS 1 SUBRINGS SUBRING 1 has 4 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty S1 #1 17 C1 #2 2 C2 #3 2 C3 #4 2 C4 #5 2 CL1 #6 12 CL2 #7 12 CL3 #8 12 CL4 #9 12 N1 #10 43 S2 #11 18 O1 #12 32 O2 #13 32 C5 #14 37 C6 #15 37 C7 #16 37 C8 #17 37 C9 #18 37 C10 #19 37 C11 #20 1 H1 #21 5 H2 #22 5 H3 #23 5 H4 #24 5 H5 #25 5 H6 #26 5 H7 #27 5 # symb S1 #1 >S=N C1 #2 C=C C2 #3 C=C C3 #4 C=C C4 #5 C=C CL1 #6 CL CL2 #7 CL CL3 #8 CL CL4 #9 CL N1 #10 NSO2 S2 #11 SO2N O1 #12 O2S O2 #13 O2S C5 #14 CB C6 #15 CB C7 #16 CB C8 #17 CB C9 #18 CB C10 #19 CB C11 #20 CR H1 #21 HC H2 #22 HC H3 #23 HC H4 #24 HC H5 #25 HC H6 #26 HC H7 #27 HC # char S1 #1 0.023 C1 #2 0.196 C2 #3 0.140 C3 #4 0.140 C4 #5 0.196 CL1 #6 -0.140 CL2 #7 -0.140 CL3 #8 -0.140 CL4 #9 -0.140 N1 #10 -0.273 S2 #11 1.447 O1 #12 -0.650 O2 #13 -0.650 C5 #14 -0.009 C6 #15 -0.150 C7 #16 -0.150 C8 #17 -0.143 C9 #18 -0.150 C10 #19 -0.150 C11 #20 0.143 H1 #21 0.150 H2 #22 0.150 H3 #23 0.150 H4 #24 0.150 H5 #25 0.000 H6 #26 0.000 H7 #27 0.000 # fchar S1 #1 0.000 C1 #2 0.000 C2 #3 0.000 C3 #4 0.000 C4 #5 0.000 CL1 #6 0.000 CL2 #7 0.000 CL3 #8 0.000 CL4 #9 0.000 N1 #10 0.000 S2 #11 0.000 O1 #12 0.000 O2 #13 0.000 C5 #14 0.000 C6 #15 0.000 C7 #16 0.000 C8 #17 0.000 C9 #18 0.000 C10 #19 0.000 C11 #20 0.000 H1 #21 0.000 H2 #22 0.000 H3 #23 0.000 H4 #24 0.000 H5 #25 0.000 H6 #26 0.000 H7 #27 0.000 model FIZGOK RING 1 HAS 1 SUBRINGS SUBRING 1 has 4 PI electrons # ty S1 #1 18 C1 #2 2 C2 #3 2 C3 #4 2 C4 #5 2 CL1 #6 12 CL2 #7 12 CL3 #8 12 CL4 #9 12 N1 #10 48 C5 #11 3 O1 #12 7 O2 #13 6 C6 #14 1 C7 #15 1 O3 #16 32 H1 #17 5 H2 #18 5 H3 #19 5 H4 #20 5 H5 #21 5 # symb S1 #1 SNO C1 #2 C=C C2 #3 C=C C3 #4 C=C C4 #5 C=C CL1 #6 CL CL2 #7 CL CL3 #8 CL CL4 #9 CL N1 #10 NSO C5 #11 C=ON O1 #12 O=CN O2 #13 OC=O C6 #14 CR C7 #15 CR O3 #16 O-S H1 #17 HC H2 #18 HC H3 #19 HC H4 #20 HC H5 #21 HC # char S1 #1 1.274 C1 #2 0.123 C2 #3 0.140 C3 #4 0.140 C4 #5 0.123 CL1 #6 -0.140 CL2 #7 -0.140 CL3 #8 -0.140 CL4 #9 -0.140 N1 #10 -1.020 C5 #11 1.150 O1 #12 -0.570 O2 #13 -0.430 C6 #14 0.280 C7 #15 0.000 O3 #16 -0.650 H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000 H5 #21 0.000 # fchar S1 #1 0.000 C1 #2 0.000 C2 #3 0.000 C3 #4 0.000 C4 #5 0.000 CL1 #6 0.000 CL2 #7 0.000 CL3 #8 0.000 CL4 #9 0.000 N1 #10 0.000 C5 #11 0.000 O1 #12 0.000 O2 #13 0.000 C6 #14 0.000 C7 #15 0.000 O3 #16 0.000 H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000 H5 #21 0.000 model FIZJED RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty N1 #1 38 N2 #2 38 C1 #3 37 O1 #4 6 C2 #5 1 H1 #6 5 H2 #7 5 H3 #8 5 C1D #9 37 N2D #10 38 N1D #11 38 O1D #12 6 C2D #13 1 H1D #14 5 H2D #15 5 H3D #16 5 # symb N1 #1 NPYD N2 #2 NPYD C1 #3 CB O1 #4 OC=N C2 #5 CR H1 #6 HC H2 #7 HC H3 #8 HC C1D #9 CB N2D #10 NPYD N1D #11 NPYD O1D #12 OC=N C2D #13 CR H1D #14 HC H2D #15 HC H3D #16 HC # char N1 #1 -0.310 N2 #2 -0.310 C1 #3 0.703 O1 #4 -0.363 C2 #5 0.280 H1 #6 0.000 H2 #7 0.000 H3 #8 0.000 C1D #9 0.703 N2D #10 -0.310 N1D #11 -0.310 O1D #12 -0.363 C2D #13 0.280 H1D #14 0.000 H2D #15 0.000 H3D #16 0.000 # fchar N1 #1 0.000 N2 #2 0.000 C1 #3 0.000 O1 #4 0.000 C2 #5 0.000 H1 #6 0.000 H2 #7 0.000 H3 #8 0.000 C1D #9 0.000 N2D #10 0.000 N1D #11 0.000 O1D #12 0.000 C2D #13 0.000 H1D #14 0.000 H2D #15 0.000 H3D #16 0.000 model FOBJUB01 RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING # ty O1 #1 32 O2 #2 32 N1 #3 34 C1 #4 41 C2 #5 22 C3 #6 22 C4 #7 22 H1 #8 36 H2 #9 36 H3 #10 36 H4 #11 5 H5 #12 5 H6 #13 5 H7 #14 5 # symb O1 #1 O2CM O2 #2 O2CM N1 #3 NR+ C1 #4 CO2M C2 #5 CR3R C3 #6 CR3R C4 #7 CR3R H1 #8 HNR+ H2 #9 HNR+ H3 #10 HNR+ H4 #11 HC H5 #12 HC H6 #13 HC H7 #14 HC # char O1 #1 -0.900 O2 #2 -0.900 N1 #3 -0.746 C1 #4 0.947 C2 #5 0.249 C3 #6 -0.200 C4 #7 -0.200 H1 #8 0.450 H2 #9 0.450 H3 #10 0.450 H4 #11 0.100 H5 #12 0.100 H6 #13 0.100 H7 #14 0.100 # fchar O1 #1 -0.500 O2 #2 -0.500 N1 #3 1.000 C1 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 H1 #8 0.000 H2 #9 0.000 H3 #10 0.000 H4 #11 0.000 H5 #12 0.000 H6 #13 0.000 H7 #14 0.000 model FODTUN RING 1 HAS 2 SUBRINGS SUBRING 2 IS A 4-MEMBERED RING PI PAIR ON SP2-N 4 SUBRING 1 has 2 PI electrons # ty C1 #1 1 C2 #2 3 O1 #3 7 N1 #4 10 C3 #5 20 C4 #6 20 C5 #7 20 C6 #8 20 C7 #9 1 C8 #10 3 O2 #11 7 N2 #12 10 C9 #13 1 H1 #14 5 H2 #15 5 H3 #16 5 H4 #17 5 H5 #18 5 H6 #19 5 H7 #20 5 H8 #21 5 H9 #22 5 H10 #23 5 H11 #24 28 H12 #25 5 H13 #26 5 H14 #27 5 # symb C1 #1 CR C2 #2 C=ON O1 #3 O=CN N1 #4 NC=O C3 #5 CR4R C4 #6 CR4R C5 #7 CR4R C6 #8 CR4R C7 #9 CR C8 #10 C=ON O2 #11 O=CN N2 #12 NC=O C9 #13 CR H1 #14 HC H2 #15 HC H3 #16 HC H4 #17 HC H5 #18 HC H6 #19 HC H7 #20 HC H8 #21 HC H9 #22 HC H10 #23 HC H11 #24 HNCO H12 #25 HC H13 #26 HC H14 #27 HC # char C1 #1 0.061 C2 #2 0.569 O1 #3 -0.570 N1 #4 -0.585 C3 #5 0.278 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000 C7 #9 0.300 C8 #10 0.577 O2 #11 -0.570 N2 #12 -0.730 C9 #13 0.300 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000 H4 #17 0.000 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000 H8 #21 0.000 H9 #22 0.000 H10 #23 0.000 H11 #24 0.370 H12 #25 0.000 H13 #26 0.000 H14 #27 0.000 # fchar C1 #1 0.000 C2 #2 0.000 O1 #3 0.000 N1 #4 0.000 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000 C7 #9 0.000 C8 #10 0.000 O2 #11 0.000 N2 #12 0.000 C9 #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000 H4 #17 0.000 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000 H8 #21 0.000 H9 #22 0.000 H10 #23 0.000 H11 #24 0.000 H12 #25 0.000 H13 #26 0.000 H14 #27 0.000 model FOGBIM RING 1 HAS 2 SUBRINGS PI PAIR ON O OR S 2 SUBRING 1 has 4 PI electrons SUBRING 2 has 2 PI electrons # ty SI1 #1 19 O1 #2 6 N1 #3 54 C1 #4 1 C2 #5 1 C3 #6 1 C4 #7 1 C5 #8 1 C6 #9 1 C7 #10 1 C8 #11 3 H11 #12 5 H12 #13 5 H13 #14 5 H21 #15 5 H22 #16 5 H23 #17 5 H31 #18 5 H32 #19 5 H41 #20 5 H42 #21 5 H51 #22 5 H52 #23 5 H61 #24 5 H62 #25 5 H71 #26 5 H72 #27 5 # symb SI1 #1 SI O1 #2 OC=N N1 #3 N+=C C1 #4 CR C2 #5 CR C3 #6 CR C4 #7 CR C5 #8 CR C6 #9 CR C7 #10 CR C8 #11 C=N H11 #12 HC H12 #13 HC H13 #14 HC H21 #15 HC H22 #16 HC H23 #17 HC H31 #18 HC H32 #19 HC H41 #20 HC H42 #21 HC H51 #22 HC H52 #23 HC H61 #24 HC H62 #25 HC H71 #26 HC H72 #27 HC # char SI1 #1 0.539 O1 #2 -0.447 N1 #3 -0.092 C1 #4 -0.081 C2 #5 -0.081 C3 #6 0.266 C4 #7 0.346 C5 #8 0.000 C6 #9 0.000 C7 #10 0.061 C8 #11 0.489 H11 #12 0.000 H12 #13 0.000 H13 #14 0.000 H21 #15 0.000 H22 #16 0.000 H23 #17 0.000 H31 #18 0.000 H32 #19 0.000 H41 #20 0.000 H42 #21 0.000 H51 #22 0.000 H52 #23 0.000 H61 #24 0.000 H62 #25 0.000 H71 #26 0.000 H72 #27 0.000 # fchar SI1 #1 0.000 O1 #2 0.000 N1 #3 1.000 C1 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 H11 #12 0.000 H12 #13 0.000 H13 #14 0.000 H21 #15 0.000 H22 #16 0.000 H23 #17 0.000 H31 #18 0.000 H32 #19 0.000 H41 #20 0.000 H42 #21 0.000 H51 #22 0.000 H52 #23 0.000 H61 #24 0.000 H62 #25 0.000 H71 #26 0.000 H72 #27 0.000 model FOGVIG01 RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 9 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty N1 #1 40 N2 #2 40 C1 #3 3 N3 #4 9 C2 #5 63 N4 #6 66 C3 #7 64 C4 #8 63 S1 #9 44 C5 #10 1 S2 #11 15 C6 #12 1 C7 #13 1 C8 #14 3 N5 #15 9 S3 #16 18 O1 #17 32 O2 #18 32 N6 #19 43 N7 #20 40 H1 #21 28 H2 #22 28 H3 #23 28 H4 #24 28 H5 #25 5 H6 #26 5 H7 #27 5 H8 #28 5 H9 #29 5 H10 #30 5 H11 #31 5 H12 #32 28 H13 #33 28 H14 #34 28 H15 #35 28 # symb N1 #1 NC=N N2 #2 NC=N C1 #3 CGD N3 #4 N=C C2 #5 C5A N4 #6 N5B C3 #7 C5B C4 #8 C5A S1 #9 STHI C5 #10 CR S2 #11 S C6 #12 CR C7 #13 CR C8 #14 C=N N5 #15 N=C S3 #16 SO2N O1 #17 O2S O2 #18 O2S N6 #19 NSO2 N7 #20 NC=N H1 #21 HNCN H2 #22 HNCN H3 #23 HNCN H4 #24 HNCN H5 #25 HC H6 #26 HC H7 #27 HC H8 #28 HC H9 #29 HC H10 #30 HC H11 #31 HC H12 #32 HNSO H13 #33 HNSO H14 #34 HNCN H15 #35 HNCN # char N1 #1 -0.850 N2 #2 -0.850 C1 #3 0.550 N3 #4 -0.576 C2 #5 0.504 N4 #6 -0.565 C3 #7 0.046 C4 #8 -0.110 S1 #9 -0.080 C5 #10 0.411 S2 #11 -0.460 C6 #12 0.230 C7 #13 0.061 C8 #14 0.439 N5 #15 -0.638 S3 #16 1.626 O1 #17 -0.650 O2 #18 -0.650 N6 #19 -0.978 N7 #20 -0.850 H1 #21 0.400 H2 #22 0.400 H3 #23 0.400 H4 #24 0.400 H5 #25 0.150 H6 #26 0.000 H7 #27 0.000 H8 #28 0.000 H9 #29 0.000 H10 #30 0.000 H11 #31 0.000 H12 #32 0.420 H13 #33 0.420 H14 #34 0.400 H15 #35 0.400 # fchar N1 #1 0.000 N2 #2 0.000 C1 #3 0.000 N3 #4 0.000 C2 #5 0.000 N4 #6 0.000 C3 #7 0.000 C4 #8 0.000 S1 #9 0.000 C5 #10 0.000 S2 #11 0.000 C6 #12 0.000 C7 #13 0.000 C8 #14 0.000 N5 #15 0.000 S3 #16 0.000 O1 #17 0.000 O2 #18 0.000 N6 #19 0.000 N7 #20 0.000 H1 #21 0.000 H2 #22 0.000 H3 #23 0.000 H4 #24 0.000 H5 #25 0.000 H6 #26 0.000 H7 #27 0.000 H8 #28 0.000 H9 #29 0.000 H10 #30 0.000 H11 #31 0.000 H12 #32 0.000 H13 #33 0.000 H14 #34 0.000 H15 #35 0.000 model FOHXEF RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 3 PI PAIR ON SP2-N 9 SUBRING 1 has 4 PI electrons PI PAIR ON SP2-N 9 SUBRING 2 has 6 PI electrons # ty S1 #1 16 S2 #2 15 N8 #3 40 C81 #4 3 N1 #5 9 C2 #6 3 N3 #7 9 C4 #8 3 N5 #9 10 C6 #10 1 C7 #11 1 C9 #12 1 C10 #13 1 C11 #14 1 H8 #15 28 H61 #16 5 H62 #17 5 H71 #18 5 H72 #19 5 H91 #20 5 H92 #21 5 H101 #22 5 H102 #23 5 H111 #24 5 H112 #25 5 H113 #26 5 # symb S1 #1 S=C S2 #2 S N8 #3 NC=N C81 #4 CGD N1 #5 N=C C2 #6 C=N N3 #7 N=C C4 #8 C=SN N5 #9 NC=S C6 #10 CR C7 #11 CR C9 #12 CR C10 #13 CR C11 #14 CR H8 #15 HNCN H61 #16 HC H62 #17 HC H71 #18 HC H72 #19 HC H91 #20 HC H92 #21 HC H101 #22 HC H102 #23 HC H111 #24 HC H112 #25 HC H113 #26 HC # char S1 #1 -0.380 S2 #2 -0.371 N8 #3 -0.819 C81 #4 0.560 N1 #5 -0.661 C2 #6 0.802 N3 #7 -0.661 C4 #8 0.651 N5 #9 -0.420 C6 #10 0.300 C7 #11 0.369 C9 #12 0.230 C10 #13 0.000 C11 #14 0.000 H8 #15 0.400 H61 #16 0.000 H62 #17 0.000 H71 #18 0.000 H72 #19 0.000 H91 #20 0.000 H92 #21 0.000 H101 #22 0.000 H102 #23 0.000 H111 #24 0.000 H112 #25 0.000 H113 #26 0.000 # fchar S1 #1 0.000 S2 #2 0.000 N8 #3 0.000 C81 #4 0.000 N1 #5 0.000 C2 #6 0.000 N3 #7 0.000 C4 #8 0.000 N5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C9 #12 0.000 C10 #13 0.000 C11 #14 0.000 H8 #15 0.000 H61 #16 0.000 H62 #17 0.000 H71 #18 0.000 H72 #19 0.000 H91 #20 0.000 H92 #21 0.000 H101 #22 0.000 H102 #23 0.000 H111 #24 0.000 H112 #25 0.000 H113 #26 0.000 model FOHYAC RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty S1 #1 18 CL1 #2 12 O1 #3 32 O2 #4 32 C1 #5 37 C2 #6 37 C3 #7 37 C4 #8 37 C5 #9 37 C6 #10 37 C7 #11 1 H2 #12 5 H3 #13 5 H5 #14 5 H6 #15 5 H7 #16 5 H8 #17 5 H9 #18 5 # symb S1 #1 SO2 CL1 #2 CL O1 #3 O2S O2 #4 O2S C1 #5 CB C2 #6 CB C3 #7 CB C4 #8 CB C5 #9 CB C6 #10 CB C7 #11 CR H2 #12 HC H3 #13 HC H5 #14 HC H6 #15 HC H7 #16 HC H8 #17 HC H9 #18 HC # char S1 #1 1.495 CL1 #2 -0.186 O1 #3 -0.650 O2 #4 -0.650 C1 #5 -0.009 C2 #6 -0.150 C3 #7 -0.150 C4 #8 -0.143 C5 #9 -0.150 C6 #10 -0.150 C7 #11 0.143 H2 #12 0.150 H3 #13 0.150 H5 #14 0.150 H6 #15 0.150 H7 #16 0.000 H8 #17 0.000 H9 #18 0.000 # fchar S1 #1 0.000 CL1 #2 0.000 O1 #3 0.000 O2 #4 0.000 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 H2 #12 0.000 H3 #13 0.000 H5 #14 0.000 H6 #15 0.000 H7 #16 0.000 H8 #17 0.000 H9 #18 0.000 model FOJBEL RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 2 SUBRING 1 has 2 PI electrons # ty S3 #1 17 O1 #2 6 O11 #3 7 C2 #4 1 C4 #5 1 C5 #6 1 C6 #7 1 C7 #8 1 C8 #9 1 C9 #10 1 C10 #11 1 H101 #12 5 H102 #13 5 H103 #14 5 H81 #15 5 H82 #16 5 H61 #17 5 H62 #18 5 H31 #19 5 H71 #20 5 H91 #21 5 H92 #22 5 H51 #23 5 H52 #24 5 H111 #25 5 H112 #26 5 H113 #27 5 # symb S3 #1 S=O O1 #2 OR O11 #3 O=S C2 #4 CR C4 #5 CR C5 #6 CR C6 #7 CR C7 #8 CR C8 #9 CR C9 #10 CR C10 #11 CR H101 #12 HC H102 #13 HC H103 #14 HC H81 #15 HC H82 #16 HC H61 #17 HC H62 #18 HC H31 #19 HC H71 #20 HC H91 #21 HC H92 #22 HC H51 #23 HC H52 #24 HC H111 #25 HC H112 #26 HC H113 #27 HC # char S3 #1 0.113 O1 #2 -0.560 O11 #3 -0.500 C2 #4 0.474 C4 #5 0.194 C5 #6 0.000 C6 #7 0.280 C7 #8 0.000 C8 #9 0.000 C9 #10 0.000 C10 #11 0.000 H101 #12 0.000 H102 #13 0.000 H103 #14 0.000 H81 #15 0.000 H82 #16 0.000 H61 #17 0.000 H62 #18 0.000 H31 #19 0.000 H71 #20 0.000 H91 #21 0.000 H92 #22 0.000 H51 #23 0.000 H52 #24 0.000 H111 #25 0.000 H112 #26 0.000 H113 #27 0.000 # fchar S3 #1 0.000 O1 #2 0.000 O11 #3 0.000 C2 #4 0.000 C4 #5 0.000 C5 #6 0.000 C6 #7 0.000 C7 #8 0.000 C8 #9 0.000 C9 #10 0.000 C10 #11 0.000 H101 #12 0.000 H102 #13 0.000 H103 #14 0.000 H81 #15 0.000 H82 #16 0.000 H61 #17 0.000 H62 #18 0.000 H31 #19 0.000 H71 #20 0.000 H91 #21 0.000 H92 #22 0.000 H51 #23 0.000 H52 #24 0.000 H111 #25 0.000 H112 #26 0.000 H113 #27 0.000 model FOJPAV RING 1 HAS 2 SUBRINGS PI PAIR ON O OR S 1 PI PAIR ON SP2-N 5 SUBRING 1 has 4 PI electrons PI PAIR ON SP2-N 5 PI PAIR ON O OR S 8 SUBRING 2 has 6 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty S1 #1 15 C2 #2 1 C3 #3 3 O3 #4 7 N4 #5 10 C5 #6 3 O5 #7 7 S6 #8 15 C7 #9 2 C71 #10 2 C8 #11 37 C9 #12 37 C10 #13 37 C11 #14 37 C12 #15 37 C13 #16 37 C14 #17 1 H21 #18 5 H11 #19 5 H9 #20 5 H10 #21 5 H12 #22 5 H13 #23 5 H141 #24 5 H142 #25 5 H143 #26 5 # symb S1 #1 S C2 #2 CR C3 #3 C=ON O3 #4 O=CN N4 #5 NC=O C5 #6 C=ON O5 #7 O=CN S6 #8 S C7 #9 C=C C71 #10 C=C C8 #11 CB C9 #12 CB C10 #13 CB C11 #14 CB C12 #15 CB C13 #16 CB C14 #17 CR H21 #18 HC H11 #19 HC H9 #20 HC H10 #21 HC H12 #22 HC H13 #23 HC H141 #24 HC H142 #25 HC H143 #26 HC # char S1 #1 -0.331 C2 #2 0.291 C3 #3 0.569 O3 #4 -0.570 N4 #5 -0.229 C5 #6 0.771 O5 #7 -0.570 S6 #8 -0.242 C7 #9 0.073 C71 #10 0.210 C8 #11 0.028 C9 #12 -0.150 C10 #13 -0.150 C11 #14 -0.143 C12 #15 -0.150 C13 #16 -0.150 C14 #17 0.143 H21 #18 0.000 H11 #19 0.000 H9 #20 0.150 H10 #21 0.150 H12 #22 0.150 H13 #23 0.150 H141 #24 0.000 H142 #25 0.000 H143 #26 0.000 # fchar S1 #1 0.000 C2 #2 0.000 C3 #3 0.000 O3 #4 0.000 N4 #5 0.000 C5 #6 0.000 O5 #7 0.000 S6 #8 0.000 C7 #9 0.000 C71 #10 0.000 C8 #11 0.000 C9 #12 0.000 C10 #13 0.000 C11 #14 0.000 C12 #15 0.000 C13 #16 0.000 C14 #17 0.000 H21 #18 0.000 H11 #19 0.000 H9 #20 0.000 H10 #21 0.000 H12 #22 0.000 H13 #23 0.000 H141 #24 0.000 H142 #25 0.000 H143 #26 0.000 model FONCOA RING 1 HAS 2 SUBRINGS SUBRING 2 IS A 4-MEMBERED RING PI PAIR ON SP2-N 11 PI PAIR ON SP2-N 7 SUBRING 1 has 4 PI electrons # ty C1 #1 1 C2 #2 1 C3 #3 3 C4 #4 1 O1 #5 7 C5 #6 3 N1 #7 10 C6 #8 1 C7 #9 20 O2 #10 7 N2 #11 10 C8 #12 20 C9 #13 20 C10 #14 1 H1 #15 5 H2 #16 5 H3 #17 5 H4 #18 5 H5 #19 28 H6 #20 5 H7 #21 5 H8 #22 5 H9 #23 5 H10 #24 5 H11 #25 5 H12 #26 5 H13 #27 5 H14 #28 5 H15 #29 5 H16 #30 5 # symb C1 #1 CR C2 #2 CR C3 #3 C=ON C4 #4 CR O1 #5 O=CN C5 #6 C=ON N1 #7 NC=O C6 #8 CR C7 #9 CR4R O2 #10 O=CN N2 #11 NC=O C8 #12 CR4R C9 #13 CR4R C10 #14 CR H1 #15 HC H2 #16 HC H3 #17 HC H4 #18 HC H5 #19 HNCO H6 #20 HC H7 #21 HC H8 #22 HC H9 #23 HC H10 #24 HC H11 #25 HC H12 #26 HC H13 #27 HC H14 #28 HC H15 #29 HC H16 #30 HC # char C1 #1 0.000 C2 #2 0.000 C3 #3 0.569 C4 #4 0.361 O1 #5 -0.570 C5 #6 0.577 N1 #7 -0.510 C6 #8 0.000 C7 #9 0.278 O2 #10 -0.570 N2 #11 -0.730 C8 #12 0.000 C9 #13 0.225 C10 #14 0.000 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.370 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 H9 #23 0.000 H10 #24 0.000 H11 #25 0.000 H12 #26 0.000 H13 #27 0.000 H14 #28 0.000 H15 #29 0.000 H16 #30 0.000 # fchar C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 O1 #5 0.000 C5 #6 0.000 N1 #7 0.000 C6 #8 0.000 C7 #9 0.000 O2 #10 0.000 N2 #11 0.000 C8 #12 0.000 C9 #13 0.000 C10 #14 0.000 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 H9 #23 0.000 H10 #24 0.000 H11 #25 0.000 H12 #26 0.000 H13 #27 0.000 H14 #28 0.000 H15 #29 0.000 H16 #30 0.000 model FORGOI RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty I1 #1 14 O1 #2 7 O2 #3 6 C1 #4 37 C2 #5 37 C3 #6 37 C4 #7 37 C5 #8 37 C6 #9 37 C7 #10 3 C8 #11 1 H2 #12 5 H3 #13 5 H5 #14 5 H6 #15 5 H81 #16 5 H82 #17 5 H83 #18 5 # symb I1 #1 I O1 #2 O=CO O2 #3 OC=O C1 #4 CB C2 #5 CB C3 #6 CB C4 #7 CB C5 #8 CB C6 #9 CB C7 #10 COO C8 #11 CR H2 #12 HC H3 #13 HC H5 #14 HC H6 #15 HC H81 #16 HC H82 #17 HC H83 #18 HC # char I1 #1 -0.081 O1 #2 -0.570 O2 #3 -0.430 C1 #4 0.086 C2 #5 -0.150 C3 #6 -0.150 C4 #7 0.081 C5 #8 -0.150 C6 #9 -0.150 C7 #10 0.634 C8 #11 0.280 H2 #12 0.150 H3 #13 0.150 H5 #14 0.150 H6 #15 0.150 H81 #16 0.000 H82 #17 0.000 H83 #18 0.000 # fchar I1 #1 0.000 O1 #2 0.000 O2 #3 0.000 C1 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 H2 #12 0.000 H3 #13 0.000 H5 #14 0.000 H6 #15 0.000 H81 #16 0.000 H82 #17 0.000 H83 #18 0.000 model FORHEZ # ty C1 #1 1 C2 #2 2 C3 #3 2 C4 #4 1 C5 #5 4 N1 #6 42 N2 #7 45 O1 #8 32 O2 #9 32 S1 #10 15 H11 #11 5 H12 #12 5 H13 #13 5 H41 #14 5 H42 #15 5 H43 #16 5 # symb C1 #1 CR C2 #2 C=C C3 #3 C=C C4 #4 CR C5 #5 CSP N1 #6 NSP N2 #7 NO2 O1 #8 O2N O2 #9 O2N S1 #10 S H11 #11 HC H12 #12 HC H13 #13 HC H41 #14 HC H42 #15 HC H43 #16 HC # char C1 #1 0.138 C2 #2 -0.037 C3 #3 0.066 C4 #4 0.138 C5 #5 0.593 N1 #6 -0.557 N2 #7 0.836 O1 #8 -0.520 O2 #9 -0.520 S1 #10 -0.137 H11 #11 0.000 H12 #12 0.000 H13 #13 0.000 H41 #14 0.000 H42 #15 0.000 H43 #16 0.000 # fchar C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 N1 #6 0.000 N2 #7 0.000 O1 #8 0.000 O2 #9 0.000 S1 #10 0.000 H11 #11 0.000 H12 #12 0.000 H13 #13 0.000 H41 #14 0.000 H42 #15 0.000 H43 #16 0.000 model FORJIF RING 1 HAS 5 SUBRINGS SUBRING 2 IS A 4-MEMBERED RING SUBRING 5 IS A 4-MEMBERED RING SUBRING 1 has 0 PI electrons SUBRING 3 has 0 PI electrons SUBRING 4 has 0 PI electrons # ty CL1 #1 12 CL2 #2 12 CL3 #3 12 CL4 #4 12 CL5 #5 12 C1 #6 20 C2 #7 20 C3 #8 20 C4 #9 20 C5 #10 1 H1 #11 5 C3A #12 20 C2A #13 20 C5A #14 1 C4A #15 20 CL2A #16 12 C1A #17 20 H1A #18 5 CL4A #19 12 CL5A #20 12 CL3A #21 12 CL1A #22 12 # symb CL1 #1 CL CL2 #2 CL CL3 #3 CL CL4 #4 CL CL5 #5 CL C1 #6 CR4R C2 #7 CR4R C3 #8 CR4R C4 #9 CR4R C5 #10 CR H1 #11 HC C3A #12 CR4R C2A #13 CR4R C5A #14 CR C4A #15 CR4R CL2A #16 CL C1A #17 CR4R H1A #18 HC CL4A #19 CL CL5A #20 CL CL3A #21 CL CL1A #22 CL # char CL1 #1 -0.290 CL2 #2 -0.290 CL3 #3 -0.290 CL4 #4 -0.290 CL5 #5 -0.290 C1 #6 0.290 C2 #7 0.000 C3 #8 0.290 C4 #9 0.290 C5 #10 0.580 H1 #11 0.000 C3A #12 0.290 C2A #13 0.000 C5A #14 0.580 C4A #15 0.290 CL2A #16 -0.290 C1A #17 0.290 H1A #18 0.000 CL4A #19 -0.290 CL5A #20 -0.290 CL3A #21 -0.290 CL1A #22 -0.290 # fchar CL1 #1 0.000 CL2 #2 0.000 CL3 #3 0.000 CL4 #4 0.000 CL5 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000 C4 #9 0.000 C5 #10 0.000 H1 #11 0.000 C3A #12 0.000 C2A #13 0.000 C5A #14 0.000 C4A #15 0.000 CL2A #16 0.000 C1A #17 0.000 H1A #18 0.000 CL4A #19 0.000 CL5A #20 0.000 CL3A #21 0.000 CL1A #22 0.000 model FORJUR RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 2 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty S1 #1 15 N1 #2 39 N2 #3 65 C3 #4 64 N4 #5 66 C5 #6 63 N6 #7 40 C7 #8 37 C8 #9 37 C9 #10 37 C10 #11 37 C11 #12 37 C12 #13 37 C13 #14 1 C14 #15 1 C15 #16 1 H9 #17 5 H10 #18 5 H11 #19 5 H131 #20 5 H132 #21 5 H133 #22 5 H141 #23 5 H142 #24 5 H143 #25 5 H151 #26 5 H152 #27 5 H153 #28 5 H61 #29 28 H62 #30 28 # symb S1 #1 S N1 #2 NPYL N2 #3 N5A C3 #4 C5B N4 #5 N5B C5 #6 C5A N6 #7 NC=N C7 #8 CB C8 #9 CB C9 #10 CB C10 #11 CB C11 #12 CB C12 #13 CB C13 #14 CR C14 #15 CR C15 #16 CR H9 #17 HC H10 #18 HC H11 #19 HC H131 #20 HC H132 #21 HC H133 #22 HC H141 #23 HC H142 #24 HC H143 #25 HC H151 #26 HC H152 #27 HC H153 #28 HC H61 #29 HNCN H62 #30 HNCN # char S1 #1 -0.285 N1 #2 0.593 N2 #3 -0.707 C3 #4 0.571 N4 #5 -0.565 C5 #6 0.271 N6 #7 -0.884 C7 #8 -0.023 C8 #9 -0.143 C9 #10 -0.150 C10 #11 -0.150 C11 #12 -0.150 C12 #13 -0.143 C13 #14 0.143 C14 #15 0.143 C15 #16 0.230 H9 #17 0.150 H10 #18 0.150 H11 #19 0.150 H131 #20 0.000 H132 #21 0.000 H133 #22 0.000 H141 #23 0.000 H142 #24 0.000 H143 #25 0.000 H151 #26 0.000 H152 #27 0.000 H153 #28 0.000 H61 #29 0.400 H62 #30 0.400 # fchar S1 #1 0.000 N1 #2 0.000 N2 #3 0.000 C3 #4 0.000 N4 #5 0.000 C5 #6 0.000 N6 #7 0.000 C7 #8 0.000 C8 #9 0.000 C9 #10 0.000 C10 #11 0.000 C11 #12 0.000 C12 #13 0.000 C13 #14 0.000 C14 #15 0.000 C15 #16 0.000 H9 #17 0.000 H10 #18 0.000 H11 #19 0.000 H131 #20 0.000 H132 #21 0.000 H133 #22 0.000 H141 #23 0.000 H142 #24 0.000 H143 #25 0.000 H151 #26 0.000 H152 #27 0.000 H153 #28 0.000 H61 #29 0.000 H62 #30 0.000 model FORTAH # ty S1 #1 72 S2 #2 72 C2 #3 41 C1 #4 1 N1 #5 8 C3 #6 1 C4 #7 1 N2 #8 8 C5 #9 1 C6 #10 1 H31 #11 5 H32 #12 5 H33 #13 5 H41 #14 5 H42 #15 5 H43 #16 5 H51 #17 5 H52 #18 5 H53 #19 5 H61 #20 5 H62 #21 5 H63 #22 5 H2 #23 5 # symb S1 #1 S2CM S2 #2 S2CM C2 #3 CS2M C1 #4 CR N1 #5 NR C3 #6 CR C4 #7 CR N2 #8 NR C5 #9 CR C6 #10 CR H31 #11 HC H32 #12 HC H33 #13 HC H41 #14 HC H42 #15 HC H43 #16 HC H51 #17 HC H52 #18 HC H53 #19 HC H61 #20 HC H62 #21 HC H63 #22 HC H2 #23 HC # char S1 #1 -0.750 S2 #2 -0.750 C2 #3 0.606 C1 #4 0.434 N1 #5 -0.810 C3 #6 0.270 C4 #7 0.270 N2 #8 -0.810 C5 #9 0.270 C6 #10 0.270 H31 #11 0.000 H32 #12 0.000 H33 #13 0.000 H41 #14 0.000 H42 #15 0.000 H43 #16 0.000 H51 #17 0.000 H52 #18 0.000 H53 #19 0.000 H61 #20 0.000 H62 #21 0.000 H63 #22 0.000 H2 #23 0.000 # fchar S1 #1 -0.500 S2 #2 -0.500 C2 #3 0.000 C1 #4 0.000 N1 #5 0.000 C3 #6 0.000 C4 #7 0.000 N2 #8 0.000 C5 #9 0.000 C6 #10 0.000 H31 #11 0.000 H32 #12 0.000 H33 #13 0.000 H41 #14 0.000 H42 #15 0.000 H43 #16 0.000 H51 #17 0.000 H52 #18 0.000 H53 #19 0.000 H61 #20 0.000 H62 #21 0.000 H63 #22 0.000 H2 #23 0.000 model FOSDIA RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING RING 2 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING RING 3 HAS 1 SUBRINGS PI PAIR ON SP2-N 8 SUBRING 1 has 4 PI electrons # ty CL1 #1 12 CL2 #2 12 CL3 #3 12 S1 #4 72 P1 #5 25 N1 #6 8 N2 #7 8 N3 #8 40 N4 #9 9 C1 #10 22 C2 #11 22 C3 #12 22 C4 #13 22 C5 #14 3 C6 #15 1 C7 #16 1 C8 #17 1 H11 #18 5 H12 #19 5 H21 #20 5 H22 #21 5 H31 #22 5 H32 #23 5 H41 #24 5 H42 #25 5 H61 #26 5 H62 #27 5 H71 #28 5 H72 #29 5 # symb CL1 #1 CL CL2 #2 CL CL3 #3 CL S1 #4 S-P P1 #5 PTET N1 #6 NR N2 #7 NR N3 #8 NC=N N4 #9 N=C C1 #10 CR3R C2 #11 CR3R C3 #12 CR3R C4 #13 CR3R C5 #14 C=N C6 #15 CR C7 #16 CR C8 #17 CR H11 #18 HC H12 #19 HC H21 #20 HC H22 #21 HC H31 #22 HC H32 #23 HC H41 #24 HC H42 #25 HC H61 #26 HC H62 #27 HC H71 #28 HC H72 #29 HC # char CL1 #1 -0.290 CL2 #2 -0.290 CL3 #3 -0.290 S1 #4 -0.677 P1 #5 1.489 N1 #6 -0.584 N2 #7 -0.584 N3 #8 -0.695 N4 #9 -0.696 C1 #10 -0.042 C2 #11 -0.042 C3 #12 -0.042 C4 #13 -0.042 C5 #14 0.439 C6 #15 0.246 C7 #16 0.369 C8 #17 0.931 H11 #18 0.100 H12 #19 0.100 H21 #20 0.100 H22 #21 0.100 H31 #22 0.100 H32 #23 0.100 H41 #24 0.100 H42 #25 0.100 H61 #26 0.000 H62 #27 0.000 H71 #28 0.000 H72 #29 0.000 # fchar CL1 #1 0.000 CL2 #2 0.000 CL3 #3 0.000 S1 #4 0.000 P1 #5 0.000 N1 #6 0.000 N2 #7 0.000 N3 #8 0.000 N4 #9 0.000 C1 #10 0.000 C2 #11 0.000 C3 #12 0.000 C4 #13 0.000 C5 #14 0.000 C6 #15 0.000 C7 #16 0.000 C8 #17 0.000 H11 #18 0.000 H12 #19 0.000 H21 #20 0.000 H22 #21 0.000 H31 #22 0.000 H32 #23 0.000 H41 #24 0.000 H42 #25 0.000 H61 #26 0.000 H62 #27 0.000 H71 #28 0.000 H72 #29 0.000 model FOVHUT RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 11 SUBRING 1 has 6 PI electrons # ty N11 #1 9 C21 #2 3 N21 #3 40 H121 #4 28 H221 #5 28 N31 #6 9 C41 #7 1 N41 #8 8 H414 #9 23 H241 #10 23 N51 #11 40 C61 #12 3 C11_ #13 1 H1 #14 5 H2 #15 28 H3 #16 5 H4 #17 5 H5 #18 5 # symb N11 #1 N=C C21 #2 C=N N21 #3 NC=N H121 #4 HNCN H221 #5 HNCN N31 #6 N=C C41 #7 CR N41 #8 NR H414 #9 HNR H241 #10 HNR N51 #11 NC=N C61 #12 C=N C11_ #13 CR H1 #14 HC H2 #15 HNCN H3 #16 HC H4 #17 HC H5 #18 HC # char N11 #1 -0.661 C21 #2 0.711 N21 #3 -0.850 H121 #4 0.400 H221 #5 0.400 N31 #6 -0.696 C41 #7 0.885 N41 #8 -0.990 H414 #9 0.360 H241 #10 0.360 N51 #11 -0.819 C61 #12 0.439 C11_ #13 0.061 H1 #14 0.000 H2 #15 0.400 H3 #16 0.000 H4 #17 0.000 H5 #18 0.000 # fchar N11 #1 0.000 C21 #2 0.000 N21 #3 0.000 H121 #4 0.000 H221 #5 0.000 N31 #6 0.000 C41 #7 0.000 N41 #8 0.000 H414 #9 0.000 H241 #10 0.000 N51 #11 0.000 C61 #12 0.000 C11_ #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000 H4 #17 0.000 H5 #18 0.000 model FOVJIJ RING 1 HAS 2 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING SUBRING 2 has 2 PI electrons # ty O1 #1 7 O2 #2 6 O3 #3 7 C1 #4 22 C2 #5 3 C3 #6 2 C4 #7 2 C5 #8 22 C6 #9 1 C7 #10 22 C8 #11 1 C9 #12 3 C10 #13 1 H1 #14 5 H4 #15 5 H5 #16 5 H61 #17 5 H62 #18 5 H63 #19 5 H81 #20 5 H82 #21 5 H83 #22 5 H101 #23 5 H102 #24 5 H103 #25 5 # symb O1 #1 O=CR O2 #2 OC=O O3 #3 O=CO C1 #4 CR3R C2 #5 C=OR C3 #6 C=C C4 #7 C=C C5 #8 CR3R C6 #9 CR C7 #10 CR3R C8 #11 CR C9 #12 COO C10 #13 CR H1 #14 HC H4 #15 HC H5 #16 HC H61 #17 HC H62 #18 HC H63 #19 HC H81 #20 HC H82 #21 HC H83 #22 HC H101 #23 HC H102 #24 HC H103 #25 HC # char O1 #1 -0.570 O2 #2 -0.298 O3 #3 -0.570 C1 #4 -0.100 C2 #5 0.556 C3 #6 -0.124 C4 #7 -0.190 C5 #8 -0.060 C6 #9 0.138 C7 #10 0.053 C8 #11 0.095 C9 #12 0.659 C10 #13 0.061 H1 #14 0.100 H4 #15 0.150 H5 #16 0.100 H61 #17 0.000 H62 #18 0.000 H63 #19 0.000 H81 #20 0.000 H82 #21 0.000 H83 #22 0.000 H101 #23 0.000 H102 #24 0.000 H103 #25 0.000 # fchar O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 C1 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 C9 #12 0.000 C10 #13 0.000 H1 #14 0.000 H4 #15 0.000 H5 #16 0.000 H61 #17 0.000 H62 #18 0.000 H63 #19 0.000 H81 #20 0.000 H82 #21 0.000 H83 #22 0.000 H101 #23 0.000 H102 #24 0.000 H103 #25 0.000 model FOVRAJ RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 4 SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 4 SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty N1 #1 81 C2 #2 78 C3 #3 78 N4 #4 81 C5 #5 2 C6 #6 2 N7 #7 9 C8 #8 3 C81 #9 80 C9 #10 1 N10 #11 40 O11 #12 6 C12 #13 1 C13 #14 37 C14 #15 37 C15 #16 37 C16 #17 37 C17 #18 37 C18 #19 37 H1 #20 36 H5 #21 5 H6 #22 5 H91 #23 5 H92 #24 5 H93 #25 5 H101 #26 28 H102 #27 28 H121 #28 5 H122 #29 5 H14 #30 5 H15 #31 5 H16 #32 5 H17 #33 5 H18 #34 5 # symb N1 #1 NIM+ C2 #2 C5 C3 #3 C5 N4 #4 NIM+ C5 #5 C=C C6 #6 C=C N7 #7 N=C C8 #8 C=N C81 #9 CIM+ C9 #10 CR N10 #11 NC=C O11 #12 OC=N C12 #13 CR C13 #14 CB C14 #15 CB C15 #16 CB C16 #17 CB C17 #18 CB C18 #19 CB H1 #20 HIM+ H5 #21 HC H6 #22 HC H91 #23 HC H92 #24 HC H93 #25 HC H101 #26 HNCC H102 #27 HNCC H121 #28 HC H122 #29 HC H14 #30 HC H15 #31 HC H16 #32 HC H17 #33 HC H18 #34 HC # char N1 #1 -0.700 C2 #2 0.182 C3 #3 0.446 N4 #4 -0.629 C5 #5 0.229 C6 #6 0.021 N7 #7 -0.621 C8 #8 0.649 C81 #9 0.751 C9 #10 0.168 N10 #11 -0.896 O11 #12 -0.430 C12 #13 0.423 C13 #14 -0.143 C14 #15 -0.150 C15 #16 -0.150 C16 #17 -0.150 C17 #18 -0.150 C18 #19 -0.150 H1 #20 0.450 H5 #21 0.150 H6 #22 0.150 H91 #23 0.000 H92 #24 0.000 H93 #25 0.000 H101 #26 0.400 H102 #27 0.400 H121 #28 0.000 H122 #29 0.000 H14 #30 0.150 H15 #31 0.150 H16 #32 0.150 H17 #33 0.150 H18 #34 0.150 # fchar N1 #1 0.500 C2 #2 0.000 C3 #3 0.000 N4 #4 0.500 C5 #5 0.000 C6 #6 0.000 N7 #7 0.000 C8 #8 0.000 C81 #9 0.000 C9 #10 0.000 N10 #11 0.000 O11 #12 0.000 C12 #13 0.000 C13 #14 0.000 C14 #15 0.000 C15 #16 0.000 C16 #17 0.000 C17 #18 0.000 C18 #19 0.000 H1 #20 0.000 H5 #21 0.000 H6 #22 0.000 H91 #23 0.000 H92 #24 0.000 H93 #25 0.000 H101 #26 0.000 H102 #27 0.000 H121 #28 0.000 H122 #29 0.000 H14 #30 0.000 H15 #31 0.000 H16 #32 0.000 H17 #33 0.000 H18 #34 0.000 model FOVRUD RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 2 SUBRING 1 has 4 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 3 HAS 1 SUBRINGS PI PAIR ON SP2-N 15 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty N1 #1 9 N2 #2 10 C3 #3 3 C4 #4 1 C5 #5 1 C6 #6 3 O7 #7 7 C8 #8 1 C11 #9 37 C21 #10 37 C31 #11 37 C41 #12 37 C51 #13 37 C61 #14 37 N12 #15 81 C22 #16 80 N32 #17 81 C42 #18 78 C52 #19 78 H2 #20 28 H41 #21 5 H42 #22 5 H5 #23 5 H81 #24 5 H82 #25 5 H83 #26 5 H21 #27 5 H31 #28 5 H51 #29 5 H61 #30 5 H22 #31 5 H32 #32 36 H421 #33 5 H52 #34 5 # symb N1 #1 N=C N2 #2 NC=O C3 #3 C=ON C4 #4 CR C5 #5 CR C6 #6 C=N O7 #7 O=CN C8 #8 CR C11 #9 CB C21 #10 CB C31 #11 CB C41 #12 CB C51 #13 CB C61 #14 CB N12 #15 NIM+ C22 #16 CIM+ N32 #17 NIM+ C42 #18 C5 C52 #19 C5 H2 #20 HNCO H41 #21 HC H42 #22 HC H5 #23 HC H81 #24 HC H82 #25 HC H83 #26 HC H21 #27 HC H31 #28 HC H51 #29 HC H61 #30 HC H22 #31 HC H32 #32 HIM+ H421 #33 HC H52 #34 HC # char N1 #1 -0.512 N2 #2 -0.368 C3 #3 0.569 C4 #4 0.061 C5 #5 0.061 C6 #6 0.303 O7 #7 -0.570 C8 #8 0.000 C11 #9 0.086 C21 #10 -0.150 C31 #11 -0.150 C41 #12 0.387 C51 #13 -0.150 C61 #14 -0.150 N12 #15 -0.637 C22 #16 0.650 N32 #17 -0.700 C42 #18 0.200 C52 #19 0.200 H2 #20 0.370 H41 #21 0.000 H42 #22 0.000 H5 #23 0.000 H81 #24 0.000 H82 #25 0.000 H83 #26 0.000 H21 #27 0.150 H31 #28 0.150 H51 #29 0.150 H61 #30 0.150 H22 #31 0.150 H32 #32 0.450 H421 #33 0.150 H52 #34 0.150 # fchar N1 #1 0.000 N2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 O7 #7 0.000 C8 #8 0.000 C11 #9 0.000 C21 #10 0.000 C31 #11 0.000 C41 #12 0.000 C51 #13 0.000 C61 #14 0.000 N12 #15 0.500 C22 #16 0.000 N32 #17 0.500 C42 #18 0.000 C52 #19 0.000 H2 #20 0.000 H41 #21 0.000 H42 #22 0.000 H5 #23 0.000 H81 #24 0.000 H82 #25 0.000 H83 #26 0.000 H21 #27 0.000 H31 #28 0.000 H51 #29 0.000 H61 #30 0.000 H22 #31 0.000 H32 #32 0.000 H421 #33 0.000 H52 #34 0.000 model FOWBEY RING 1 HAS 3 SUBRINGS PI PAIR ON SP2-N 5 SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 5 SUBRING 2 has 6 PI electrons SUBRING 3 has 4 PI electrons SUBRING 1 IS AROMATIC # ty CL1 #1 12 N1 #2 66 C2 #3 64 C3 #4 63 N4 #5 39 N5 #6 9 C6 #7 3 C61 #8 2 N7 #9 9 N8 #10 9 C9 #11 1 C91 #12 2 C92 #13 63 C10 #14 1 C11 #15 1 H2 #16 5 H3 #17 5 H101 #18 5 H102 #19 5 H103 #20 5 H111 #21 5 H112 #22 5 H113 #23 5 # symb CL1 #1 CL N1 #2 N5B C2 #3 C5B C3 #4 C5A N4 #5 NPYL N5 #6 N=C C6 #7 C=N C61 #8 C=C N7 #9 N=N N8 #10 N=N C9 #11 CR C91 #12 C=C C92 #13 C5A C10 #14 CR C11 #15 CR H2 #16 HC H3 #17 HC H101 #18 HC H102 #19 HC H103 #20 HC H111 #21 HC H112 #22 HC H113 #23 HC # char CL1 #1 -0.209 N1 #2 -0.565 C2 #3 0.077 C3 #4 -0.302 N4 #5 0.505 N5 #6 -0.652 C6 #7 0.645 C61 #8 0.185 N7 #9 -0.171 N8 #10 -0.246 C9 #11 0.384 C91 #12 -0.093 C92 #13 0.142 C10 #14 0.000 C11 #15 0.000 H2 #16 0.150 H3 #17 0.150 H101 #18 0.000 H102 #19 0.000 H103 #20 0.000 H111 #21 0.000 H112 #22 0.000 H113 #23 0.000 # fchar CL1 #1 0.000 N1 #2 0.000 C2 #3 0.000 C3 #4 0.000 N4 #5 0.000 N5 #6 0.000 C6 #7 0.000 C61 #8 0.000 N7 #9 0.000 N8 #10 0.000 C9 #11 0.000 C91 #12 0.000 C92 #13 0.000 C10 #14 0.000 C11 #15 0.000 H2 #16 0.000 H3 #17 0.000 H101 #18 0.000 H102 #19 0.000 H103 #20 0.000 H111 #21 0.000 H112 #22 0.000 H113 #23 0.000 model FOWPOW RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 6 SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 6 PI PAIR ON SP2-N 8 SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty O1 #1 7 O2 #2 6 N1 #3 66 N2 #4 66 N3 #5 65 N4 #6 39 N5 #7 9 N6 #8 10 N7 #9 40 C1 #10 63 C2 #11 3 C3 #12 3 C4 #13 37 C5 #14 37 C6 #15 37 C7 #16 37 C8 #17 37 C9 #18 37 C10 #19 1 H60 #20 28 H7 #21 28 H5 #22 5 H6 #23 5 H8 #24 5 H9 #25 5 H110 #26 5 H210 #27 5 H310 #28 5 # symb O1 #1 O=CN O2 #2 OC=C N1 #3 N5B N2 #4 N5B N3 #5 N5A N4 #6 NPYL N5 #7 N=C N6 #8 NC=O N7 #9 NC=N C1 #10 C5A C2 #11 C=N C3 #12 C=ON C4 #13 CB C5 #14 CB C6 #15 CB C7 #16 CB C8 #17 CB C9 #18 CB C10 #19 CR H60 #20 HNCO H7 #21 HNCN H5 #22 HC H6 #23 HC H8 #24 HC H9 #25 HC H110 #26 HC H210 #27 HC H310 #28 HC # char O1 #1 -0.570 O2 #2 -0.363 N1 #3 -0.338 N2 #4 0.000 N3 #5 -0.418 N4 #6 0.772 N5 #7 -0.652 N6 #8 -0.494 N7 #9 -0.550 C1 #10 0.251 C2 #11 0.500 C3 #12 0.630 C4 #13 0.100 C5 #14 -0.150 C6 #15 -0.150 C7 #16 0.083 C8 #17 -0.150 C9 #18 -0.150 C10 #19 0.280 H60 #20 0.370 H7 #21 0.400 H5 #22 0.150 H6 #23 0.150 H8 #24 0.150 H9 #25 0.150 H110 #26 0.000 H210 #27 0.000 H310 #28 0.000 # fchar O1 #1 0.000 O2 #2 0.000 N1 #3 0.000 N2 #4 0.000 N3 #5 0.000 N4 #6 0.000 N5 #7 0.000 N6 #8 0.000 N7 #9 0.000 C1 #10 0.000 C2 #11 0.000 C3 #12 0.000 C4 #13 0.000 C5 #14 0.000 C6 #15 0.000 C7 #16 0.000 C8 #17 0.000 C9 #18 0.000 C10 #19 0.000 H60 #20 0.000 H7 #21 0.000 H5 #22 0.000 H6 #23 0.000 H8 #24 0.000 H9 #25 0.000 H110 #26 0.000 H210 #27 0.000 H310 #28 0.000 model FOWVES RING 1 HAS 3 SUBRINGS PI PAIR ON O OR S 1 PI PAIR ON O OR S 13 SUBRING 1 has 8 PI electrons PI PAIR ON O OR S 2 SUBRING 2 has 4 PI electrons PI PAIR ON O OR S 12 SUBRING 3 has 4 PI electrons # ty S1 #1 15 S2 #2 15 O1 #3 7 O2 #4 7 C1 #5 2 C2 #6 2 C3 #7 3 C4 #8 3 C2B #9 2 C1B #10 2 C4B #11 3 S2B #12 15 S1B #13 15 C3B #14 3 O2B #15 7 O1B #16 7 # symb S1 #1 S S2 #2 S O1 #3 O=C O2 #4 O=C C1 #5 C=C C2 #6 C=C C3 #7 C=OS C4 #8 C=OS C2B #9 C=C C1B #10 C=C C4B #11 C=OS S2B #12 S S1B #13 S C3B #14 C=OS O2B #15 O=C O1B #16 O=C # char S1 #1 -0.202 S2 #2 -0.282 O1 #3 -0.570 O2 #4 -0.570 C1 #5 0.115 C2 #6 0.115 C3 #7 0.697 C4 #8 0.697 C2B #9 0.115 C1B #10 0.115 C4B #11 0.697 S2B #12 -0.282 S1B #13 -0.202 C3B #14 0.697 O2B #15 -0.570 O1B #16 -0.570 # fchar S1 #1 0.000 S2 #2 0.000 O1 #3 0.000 O2 #4 0.000 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 C2B #9 0.000 C1B #10 0.000 C4B #11 0.000 S2B #12 0.000 S1B #13 0.000 C3B #14 0.000 O2B #15 0.000 O1B #16 0.000 model FOWZAS RING 1 HAS 4 SUBRINGS SUBRING 1 has 0 PI electrons SUBRING 2 has 0 PI electrons SUBRING 3 has 0 PI electrons SUBRING 4 has 0 PI electrons # ty C1 #1 1 C2 #2 1 C3 #3 1 C4 #4 1 C5 #5 1 C6 #6 1 C7 #7 1 C8 #8 1 C9 #9 1 C10 #10 3 C11 #11 1 C12 #12 3 O1 #13 7 O2 #14 6 O3 #15 7 H1 #16 5 H2 #17 5 H3 #18 5 H4 #19 5 H5 #20 5 H6 #21 5 H7 #22 5 H8 #23 5 H9 #24 5 H10 #25 5 H11 #26 5 H12 #27 5 H13 #28 5 H14 #29 5 # symb C1 #1 CR C2 #2 CR C3 #3 CR C4 #4 CR C5 #5 CR C6 #6 CR C7 #7 CR C8 #8 CR C9 #9 CR C10 #10 C=OR C11 #11 CR C12 #12 COO O1 #13 O=CR O2 #14 OC=O O3 #15 O=CO H1 #16 HC H2 #17 HC H3 #18 HC H4 #19 HC H5 #20 HC H6 #21 HC H7 #22 HC H8 #23 HC H9 #24 HC H10 #25 HC H11 #26 HC H12 #27 HC H13 #28 HC H14 #29 HC # char C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.280 C7 #7 0.000 C8 #8 0.061 C9 #9 0.000 C10 #10 0.448 C11 #11 0.061 C12 #12 0.660 O1 #13 -0.570 O2 #14 -0.430 O3 #15 -0.570 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000 H10 #25 0.000 H11 #26 0.000 H12 #27 0.000 H13 #28 0.000 H14 #29 0.060 # fchar C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 C10 #10 0.000 C11 #11 0.000 C12 #12 0.000 O1 #13 0.000 O2 #14 0.000 O3 #15 0.000 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000 H10 #25 0.000 H11 #26 0.000 H12 #27 0.000 H13 #28 0.000 H14 #29 0.000 model FOYMAH RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty N1 #1 55 N2 #2 55 C4 #3 57 C5 #4 37 C6 #5 37 C7 #6 37 C8 #7 37 C9 #8 37 C10 #9 37 H6 #10 5 H7 #11 5 H8 #12 5 H9 #13 5 H10 #14 5 H11 #15 36 H21 #16 36 H12 #17 36 H22 #18 36 # symb N1 #1 NCN+ N2 #2 NCN+ C4 #3 CNN+ C5 #4 CB C6 #5 CB C7 #6 CB C8 #7 CB C9 #8 CB C10 #9 CB H6 #10 HC H7 #11 HC H8 #12 HC H9 #13 HC H10 #14 HC H11 #15 HNN+ H21 #16 HNN+ H12 #17 HNN+ H22 #18 HNN+ # char N1 #1 -0.754 N2 #2 -0.754 C4 #3 0.731 C5 #4 -0.022 C6 #5 -0.150 C7 #6 -0.150 C8 #7 -0.150 C9 #8 -0.150 C10 #9 -0.150 H6 #10 0.150 H7 #11 0.150 H8 #12 0.150 H9 #13 0.150 H10 #14 0.150 H11 #15 0.450 H21 #16 0.450 H12 #17 0.450 H22 #18 0.450 # fchar N1 #1 0.500 N2 #2 0.500 C4 #3 0.000 C5 #4 0.000 C6 #5 0.000 C7 #6 0.000 C8 #7 0.000 C9 #8 0.000 C10 #9 0.000 H6 #10 0.000 H7 #11 0.000 H8 #12 0.000 H9 #13 0.000 H10 #14 0.000 H11 #15 0.000 H21 #16 0.000 H12 #17 0.000 H22 #18 0.000 model FOYNUC RING 1 HAS 3 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 6 PI electrons SUBRING 2 has 6 PI electrons SUBRING 3 has 2 PI electrons SUBRING 1 IS AROMATIC SUBRING 2 IS AROMATIC # ty O1 #1 59 C2 #2 63 C3 #3 64 C4 #4 37 C5 #5 37 C6 #6 1 C7 #7 1 C8 #8 1 C9 #9 1 C10 #10 37 C11 #11 37 C12 #12 64 C13 #13 63 N21 #14 45 O22 #15 32 O23 #16 32 H13 #17 5 H14 #18 5 H15 #19 5 H16 #20 5 H26 #21 5 H17 #22 5 H27 #23 5 H18 #24 5 H28 #25 5 H19 #26 5 H29 #27 5 # symb O1 #1 OFUR C2 #2 C5A C3 #3 C5B C4 #4 CB C5 #5 CB C6 #6 CR C7 #7 CR C8 #8 CR C9 #9 CR C10 #10 CB C11 #11 CB C12 #12 C5B C13 #13 C5A N21 #14 NO2 O22 #15 O2N O23 #16 O2N H13 #17 HC H14 #18 HC H15 #19 HC H16 #20 HC H26 #21 HC H17 #22 HC H27 #23 HC H18 #24 HC H28 #25 HC H19 #26 HC H29 #27 HC # char O1 #1 -0.280 C2 #2 0.220 C3 #3 -0.150 C4 #4 -0.150 C5 #5 -0.150 C6 #6 0.143 C7 #7 0.000 C8 #8 0.000 C9 #9 0.143 C10 #10 -0.143 C11 #11 -0.143 C12 #12 0.000 C13 #13 0.140 N21 #14 0.960 O22 #15 -0.520 O23 #16 -0.520 H13 #17 0.150 H14 #18 0.150 H15 #19 0.150 H16 #20 0.000 H26 #21 0.000 H17 #22 0.000 H27 #23 0.000 H18 #24 0.000 H28 #25 0.000 H19 #26 0.000 H29 #27 0.000 # fchar O1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 C10 #10 0.000 C11 #11 0.000 C12 #12 0.000 C13 #13 0.000 N21 #14 0.000 O22 #15 0.000 O23 #16 0.000 H13 #17 0.000 H14 #18 0.000 H15 #19 0.000 H16 #20 0.000 H26 #21 0.000 H17 #22 0.000 H27 #23 0.000 H18 #24 0.000 H28 #25 0.000 H19 #26 0.000 H29 #27 0.000 model FUCMIZ # ty CL1 #1 12 CL2 #2 12 SI1 #3 19 N1 #4 8 C1 #5 1 C2 #6 1 H11 #7 5 H12 #8 5 H21 #9 5 H22 #10 5 H23 #11 5 H1 #12 5 H2 #13 5 # symb CL1 #1 CL CL2 #2 CL SI1 #3 SI N1 #4 NR C1 #5 CR C2 #6 CR H11 #7 HC H12 #8 HC H21 #9 HC H22 #10 HC H23 #11 HC H1 #12 HSI H2 #13 HC # char CL1 #1 -0.370 CL2 #2 -0.370 SI1 #3 1.287 N1 #4 -0.887 C1 #5 0.270 C2 #6 0.270 H11 #7 0.000 H12 #8 0.000 H21 #9 0.000 H22 #10 0.000 H23 #11 0.000 H1 #12 -0.200 H2 #13 0.000 # fchar CL1 #1 0.000 CL2 #2 0.000 SI1 #3 0.000 N1 #4 0.000 C1 #5 0.000 C2 #6 0.000 H11 #7 0.000 H12 #8 0.000 H21 #9 0.000 H22 #10 0.000 H23 #11 0.000 H1 #12 0.000 H2 #13 0.000 model FUCMUL RING 1 HAS 2 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 6 PI electrons PI PAIR ON O OR S 9 SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 2 IS AROMATIC # ty S1 #1 44 N1 #2 66 C1 #3 78 C2 #4 63 H2 #5 5 C1B #6 78 C2B #7 63 N1B #8 66 S1B #9 44 H2B #10 5 # symb S1 #1 STHI N1 #2 N5B C1 #3 C5 C2 #4 C5A H2 #5 HC C1B #6 C5 C2B #7 C5A N1B #8 N5B S1B #9 STHI H2B #10 HC # char S1 #1 -0.109 N1 #2 -0.637 C1 #3 0.368 C2 #4 0.228 H2 #5 0.150 C1B #6 0.368 C2B #7 0.228 N1B #8 -0.637 S1B #9 -0.109 H2B #10 0.150 # fchar S1 #1 0.000 N1 #2 0.000 C1 #3 0.000 C2 #4 0.000 H2 #5 0.000 C1B #6 0.000 C2B #7 0.000 N1B #8 0.000 S1B #9 0.000 H2B #10 0.000 model FUCTIG01 # ty O1 #1 32 O2 #2 32 O3 #3 32 N1 #4 45 # symb O1 #1 O3N O2 #2 O3N O3 #3 O3N N1 #4 NO3 # char O1 #1 -0.687 O2 #2 -0.687 O3 #3 -0.687 N1 #4 1.060 # fchar O1 #1 -0.333 O2 #2 -0.333 O3 #3 -0.333 N1 #4 0.000 model FUCWIJ RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 1 SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 9 SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC RING 2 HAS 1 SUBRINGS PI PAIR ON O OR S 17 SUBRING 1 has 2 PI electrons # ty N1 #1 40 C2 #2 3 N3 #3 9 C4 #4 63 C5 #5 64 C6 #6 3 N7 #7 66 C8 #8 63 N9 #9 39 C1 #10 1 N6 #11 9 C1_ #12 1 C2_ #13 1 C3_ #14 1 C4_ #15 1 C5_ #16 1 O4_ #17 6 O2_ #18 6 O3_ #19 6 O5_ #20 6 H21 #21 5 H81 #22 5 H61 #23 27 H1_ #24 5 H2_ #25 5 H3_ #26 5 H4_ #27 5 H5_ #28 5 H51_ #29 5 H1 #30 5 H2 #31 5 H3 #32 5 H22 #33 21 H32 #34 21 H52 #35 21 # symb N1 #1 NC=N C2 #2 C=N N3 #3 N=C C4 #4 C5A C5 #5 C5B C6 #6 C=N N7 #7 N5B C8 #8 C5A N9 #9 NPYL C1 #10 CR N6 #11 N=C C1_ #12 CR C2_ #13 CR C3_ #14 CR C4_ #15 CR C5_ #16 CR O4_ #17 OR O2_ #18 OR O3_ #19 OR O5_ #20 OR H21 #21 HC H81 #22 HC H61 #23 HN=C H1_ #24 HC H2_ #25 HC H3_ #26 HC H4_ #27 HC H5_ #28 HC H51_ #29 HC H1 #30 HC H2 #31 HC H3 #32 HC H22 #33 HOR H32 #34 HOR H52 #35 HOR # char N1 #1 -0.469 C2 #2 0.440 N3 #3 -0.576 C4 #4 -0.026 C5 #5 0.141 C6 #6 0.586 N7 #7 -0.565 C8 #8 0.037 N9 #9 0.048 C1 #10 0.369 N6 #11 -0.850 C1_ #12 0.536 C2_ #13 0.280 C3_ #14 0.280 C4_ #15 0.280 C5_ #16 0.280 O4_ #17 -0.560 O2_ #18 -0.680 O3_ #19 -0.680 O5_ #20 -0.680 H21 #21 0.060 H81 #22 0.150 H61 #23 0.400 H1_ #24 0.000 H2_ #25 0.000 H3_ #26 0.000 H4_ #27 0.000 H5_ #28 0.000 H51_ #29 0.000 H1 #30 0.000 H2 #31 0.000 H3 #32 0.000 H22 #33 0.400 H32 #34 0.400 H52 #35 0.400 # fchar N1 #1 0.000 C2 #2 0.000 N3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 N7 #7 0.000 C8 #8 0.000 N9 #9 0.000 C1 #10 0.000 N6 #11 0.000 C1_ #12 0.000 C2_ #13 0.000 C3_ #14 0.000 C4_ #15 0.000 C5_ #16 0.000 O4_ #17 0.000 O2_ #18 0.000 O3_ #19 0.000 O5_ #20 0.000 H21 #21 0.000 H81 #22 0.000 H61 #23 0.000 H1_ #24 0.000 H2_ #25 0.000 H3_ #26 0.000 H4_ #27 0.000 H5_ #28 0.000 H51_ #29 0.000 H1 #30 0.000 H2 #31 0.000 H3 #32 0.000 H22 #33 0.000 H32 #34 0.000 H52 #35 0.000 model FUCWOP RING 1 HAS 2 SUBRINGS SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 10 SUBRING 2 has 4 PI electrons SUBRING 1 IS AROMATIC EXOCYCLIC MULT BOND 5 4 EXOCYCLIC MULT BOND 6 7 SUBRING 2 ALSO RECOGNIZED AS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty N1 #1 38 C2 #2 37 N2 #3 40 N3 #4 38 C4 #5 63 C5 #6 64 C6 #7 37 N7 #8 66 C8 #9 63 N9 #10 39 N11 #11 58 C12 #12 37 C13 #13 37 C14 #14 37 C15 #15 37 C16 #16 37 H21 #17 28 H22 #18 28 H8 #19 5 H9 #20 23 H12 #21 5 H13 #22 5 H14 #23 5 H15 #24 5 H16 #25 5 # symb N1 #1 NPYD C2 #2 CB N2 #3 NC=N N3 #4 NPYD C4 #5 C5A C5 #6 C5B C6 #7 CB N7 #8 N5B C8 #9 C5A N9 #10 NPYL N11 #11 NPD+ C12 #12 CB C13 #13 CB C14 #14 CB C15 #15 CB C16 #16 CB H21 #17 HNCN H22 #18 HNCN H8 #19 HC H9 #20 HPYL H12 #21 HC H13 #22 HC H14 #23 HC H15 #24 HC H16 #25 HC # char N1 #1 -0.620 C2 #2 0.720 N2 #3 -0.900 N3 #4 -0.567 C4 #5 0.105 C5 #6 0.227 C6 #7 0.671 N7 #8 -0.565 C8 #9 0.037 N9 #10 0.033 N11 #11 -0.083 C12 #12 0.211 C13 #13 -0.150 C14 #14 -0.150 C15 #15 -0.150 C16 #16 0.211 H21 #17 0.400 H22 #18 0.400 H8 #19 0.150 H9 #20 0.270 H12 #21 0.150 H13 #22 0.150 H14 #23 0.150 H15 #24 0.150 H16 #25 0.150 # fchar N1 #1 0.000 C2 #2 0.000 N2 #3 0.000 N3 #4 0.000 C4 #5 0.000 C5 #6 0.000 C6 #7 0.000 N7 #8 0.000 C8 #9 0.000 N9 #10 0.000 N11 #11 1.000 C12 #12 0.000 C13 #13 0.000 C14 #14 0.000 C15 #15 0.000 C16 #16 0.000 H21 #17 0.000 H22 #18 0.000 H8 #19 0.000 H9 #20 0.000 H12 #21 0.000 H13 #22 0.000 H14 #23 0.000 H15 #24 0.000 H16 #25 0.000 model FUDPOJ RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING # ty O1 #1 7 O2 #2 6 C1 #3 3 C2 #4 2 H2 #5 29 C2G #6 2 O2G #7 6 H2G #8 29 # symb O1 #1 O=CR O2 #2 OC=C C1 #3 C=OR C2 #4 C=C H2 #5 HOCC C2G #6 C=C O2G #7 OC=C H2G #8 HOCC # char O1 #1 -0.570 O2 #2 -0.527 C1 #3 0.541 C2 #4 0.091 H2 #5 0.450 C2G #6 0.091 O2G #7 -0.527 H2G #8 0.450 # fchar O1 #1 0.000 O2 #2 0.000 C1 #3 0.000 C2 #4 0.000 H2 #5 0.000 C2G #6 0.000 O2G #7 0.000 H2G #8 0.000 model FUDXUX # ty N1 #1 42 N2 #2 34 C1 #3 4 C2 #4 1 C3 #5 1 H28 #6 36 H29 #7 36 H21 #8 5 H22 #9 5 H31 #10 5 H32 #11 5 H33 #12 5 # symb N1 #1 NSP N2 #2 NR+ C1 #3 CSP C2 #4 CR C3 #5 CR H28 #6 HNR+ H29 #7 HNR+ H21 #8 HC H22 #9 HC H31 #10 HC H32 #11 HC H33 #12 HC # char N1 #1 -0.557 N2 #2 -0.906 C1 #3 0.357 C2 #4 0.703 C3 #5 0.503 H28 #6 0.450 H29 #7 0.450 H21 #8 0.000 H22 #9 0.000 H31 #10 0.000 H32 #11 0.000 H33 #12 0.000 # fchar N1 #1 0.000 N2 #2 1.000 C1 #3 0.000 C2 #4 0.000 C3 #5 0.000 H28 #6 0.000 H29 #7 0.000 H21 #8 0.000 H22 #9 0.000 H31 #10 0.000 H32 #11 0.000 H33 #12 0.000 model FUFDIT RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 1 PI PAIR ON SP2-N 3 SUBRING 1 has 4 PI electrons # ty N1 #1 10 C2 #2 3 N3 #3 10 C4 #4 3 C5 #5 1 C6 #6 1 O2 #7 7 C7 #8 1 O4 #9 7 O5 #10 6 O6 #11 6 O8 #12 6 H1 #13 28 H3 #14 28 H6 #15 5 H71 #16 5 H72 #17 5 H73 #18 5 H5 #19 21 H8 #20 21 # symb N1 #1 NC=O C2 #2 CONN N3 #3 NC=O C4 #4 C=ON C5 #5 CR C6 #6 CR O2 #7 O=CN C7 #8 CR O4 #9 O=CN O5 #10 OR O6 #11 OR O8 #12 -O- H1 #13 HNCO H3 #14 HNCO H6 #15 HC H71 #16 HC H72 #17 HC H73 #18 HC H5 #19 HOR H8 #20 HO # char N1 #1 -0.730 C2 #2 0.690 N3 #3 -0.490 C4 #4 0.569 C5 #5 0.341 C6 #6 0.580 O2 #7 -0.570 C7 #8 0.000 O4 #9 -0.570 O5 #10 -0.680 O6 #11 -0.280 O8 #12 -0.400 H1 #13 0.370 H3 #14 0.370 H6 #15 0.000 H71 #16 0.000 H72 #17 0.000 H73 #18 0.000 H5 #19 0.400 H8 #20 0.400 # fchar N1 #1 0.000 C2 #2 0.000 N3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 O2 #7 0.000 C7 #8 0.000 O4 #9 0.000 O5 #10 0.000 O6 #11 0.000 O8 #12 0.000 H1 #13 0.000 H3 #14 0.000 H6 #15 0.000 H71 #16 0.000 H72 #17 0.000 H73 #18 0.000 H5 #19 0.000 H8 #20 0.000 model FUGWIN RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 7 SUBRING 1 has 4 PI electrons SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC EXOCYCLIC MULT BOND 10 14 EXOCYCLIC MULT BOND 11 6 SUBRING 1 ALSO RECOGNIZED AS AROMATIC RING 2 HAS 1 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 2 PI electrons # ty O1 #1 6 O2 #2 6 N1 #3 65 O3 #4 6 N2 #5 38 N3 #6 58 N4 #7 39 N5 #8 40 C1 #9 37 C2 #10 63 C3 #11 64 C4 #12 1 C5 #13 1 C6 #14 37 C7 #15 64 C8 #16 1 C9 #17 1 C10 #18 1 H1 #19 5 H2 #20 5 H3 #21 5 H4 #22 5 H5 #23 5 H6 #24 5 H7 #25 5 H8 #26 5 H9 #27 28 H10 #28 28 H11 #29 36 H12 #30 23 H13 #31 21 H14 #32 21 # symb O1 #1 OR O2 #2 OR N1 #3 N5A O3 #4 OR N2 #5 NPYD N3 #6 NPD+ N4 #7 NPYL N5 #8 NC=C C1 #9 CB C2 #10 C5A C3 #11 C5B C4 #12 CR C5 #13 CR C6 #14 CB C7 #15 C5B C8 #16 CR C9 #17 CR C10 #18 CR H1 #19 HC H2 #20 HC H3 #21 HC H4 #22 HC H5 #23 HC H6 #24 HC H7 #25 HC H8 #26 HC H9 #27 HNCC H10 #28 HNCC H11 #29 HPD+ H12 #30 HPYL H13 #31 HOR H14 #32 HOR # char O1 #1 -0.560 O2 #2 -0.680 N1 #3 -0.707 O3 #4 -0.680 N2 #5 -0.620 N3 #6 -0.125 N4 #7 0.300 N5 #8 -0.900 C1 #9 0.521 C2 #10 -0.152 C3 #11 0.307 C4 #12 0.280 C5 #13 0.280 C6 #14 0.410 C7 #15 0.108 C8 #16 0.461 C9 #17 0.280 C10 #18 0.000 H1 #19 0.000 H2 #20 0.000 H3 #21 0.150 H4 #22 0.000 H5 #23 0.000 H6 #24 0.000 H7 #25 0.000 H8 #26 0.000 H9 #27 0.400 H10 #28 0.400 H11 #29 0.457 H12 #30 0.270 H13 #31 0.400 H14 #32 0.400 # fchar O1 #1 0.000 O2 #2 0.000 N1 #3 0.000 O3 #4 0.000 N2 #5 0.000 N3 #6 1.000 N4 #7 0.000 N5 #8 0.000 C1 #9 0.000 C2 #10 0.000 C3 #11 0.000 C4 #12 0.000 C5 #13 0.000 C6 #14 0.000 C7 #15 0.000 C8 #16 0.000 C9 #17 0.000 C10 #18 0.000 H1 #19 0.000 H2 #20 0.000 H3 #21 0.000 H4 #22 0.000 H5 #23 0.000 H6 #24 0.000 H7 #25 0.000 H8 #26 0.000 H9 #27 0.000 H10 #28 0.000 H11 #29 0.000 H12 #30 0.000 H13 #31 0.000 H14 #32 0.000 model FUHFAP # ty N1 #1 8 O1 #2 6 C1 #3 1 H1 #4 5 H2 #5 5 H3 #6 5 O1B #7 6 C1B #8 1 H1B #9 5 H2B #10 5 H3B #11 5 H4 #12 23 # symb N1 #1 NR O1 #2 OR C1 #3 CR H1 #4 HC H2 #5 HC H3 #6 HC O1B #7 OR C1B #8 CR H1B #9 HC H2B #10 HC H3B #11 HC H4 #12 HNR # char N1 #1 -0.560 O1 #2 -0.180 C1 #3 0.280 H1 #4 0.000 H2 #5 0.000 H3 #6 0.000 O1B #7 -0.180 C1B #8 0.280 H1B #9 0.000 H2B #10 0.000 H3B #11 0.000 H4 #12 0.360 # fchar N1 #1 0.000 O1 #2 0.000 C1 #3 0.000 H1 #4 0.000 H2 #5 0.000 H3 #6 0.000 O1B #7 0.000 C1B #8 0.000 H1B #9 0.000 H2B #10 0.000 H3B #11 0.000 H4 #12 0.000 model FUHSEG RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty O1 #1 32 O2 #2 32 N1 #3 42 N2 #4 45 C1 #5 4 C2 #6 2 C3 #7 2 C4 #8 37 C5 #9 37 C6 #10 37 C7 #11 37 C8 #12 37 C9 #13 37 H3 #14 5 H5 #15 5 H6 #16 5 H7 #17 5 H8 #18 5 H9 #19 5 # symb O1 #1 O2N O2 #2 O2N N1 #3 NSP N2 #4 NO2 C1 #5 CSP C2 #6 C=C C3 #7 C=C C4 #8 CB C5 #9 CB C6 #10 CB C7 #11 CB C8 #12 CB C9 #13 CB H3 #14 HC H5 #15 HC H6 #16 HC H7 #17 HC H8 #18 HC H9 #19 HC # char O1 #1 -0.520 O2 #2 -0.520 N1 #3 -0.557 N2 #4 0.836 C1 #5 0.492 C2 #6 0.269 C3 #7 -0.178 C4 #8 0.028 C5 #9 -0.150 C6 #10 -0.150 C7 #11 -0.150 C8 #12 -0.150 C9 #13 -0.150 H3 #14 0.150 H5 #15 0.150 H6 #16 0.150 H7 #17 0.150 H8 #18 0.150 H9 #19 0.150 # fchar O1 #1 0.000 O2 #2 0.000 N1 #3 0.000 N2 #4 0.000 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000 C9 #13 0.000 H3 #14 0.000 H5 #15 0.000 H6 #16 0.000 H7 #17 0.000 H8 #18 0.000 H9 #19 0.000 model FULRAF RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 15 SUBRING 1 has 2 PI electrons RING 2 HAS 1 SUBRINGS PI PAIR ON SP2-N 1 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty N1 #1 39 N2 #2 65 C3 #3 64 N4 #4 66 C5 #5 63 C6 #6 57 N7 #7 55 N8 #8 55 N9 #9 40 C1_ #10 1 C2_ #11 1 C3_ #12 1 C4_ #13 1 C5_ #14 1 O1_ #15 6 O2_ #16 6 O3_ #17 6 O5_ #18 6 H71 #19 36 H72 #20 36 H81 #21 36 H82 #22 36 H91 #23 28 H92 #24 28 H1_ #25 5 H2_ #26 5 H3_ #27 5 H4_ #28 5 H51_ #29 5 H52_ #30 5 H21_ #31 21 H31_ #32 21 H50 #33 21 # symb N1 #1 NPYL N2 #2 N5A C3 #3 C5B N4 #4 N5B C5 #5 C5A C6 #6 CNN+ N7 #7 NCN+ N8 #8 NCN+ N9 #9 NC=N C1_ #10 CR C2_ #11 CR C3_ #12 CR C4_ #13 CR C5_ #14 CR O1_ #15 OR O2_ #16 OR O3_ #17 OR O5_ #18 OR H71 #19 HNN+ H72 #20 HNN+ H81 #21 HNN+ H82 #22 HNN+ H91 #23 HNCN H92 #24 HNCN H1_ #25 HC H2_ #26 HC H3_ #27 HC H4_ #28 HC H51_ #29 HC H52_ #30 HC H21_ #31 HOR H31_ #32 HOR H50 #33 HOR # char N1 #1 0.314 N2 #2 -0.707 C3 #3 0.440 N4 #4 -0.565 C5 #5 0.271 C6 #6 0.785 N7 #7 -0.754 N8 #8 -0.754 N9 #9 -0.884 C1_ #10 0.536 C2_ #11 0.280 C3_ #12 0.280 C4_ #13 0.280 C5_ #14 0.280 O1_ #15 -0.560 O2_ #16 -0.680 O3_ #17 -0.680 O5_ #18 -0.680 H71 #19 0.450 H72 #20 0.450 H81 #21 0.450 H82 #22 0.450 H91 #23 0.400 H92 #24 0.400 H1_ #25 0.000 H2_ #26 0.000 H3_ #27 0.000 H4_ #28 0.000 H51_ #29 0.000 H52_ #30 0.000 H21_ #31 0.400 H31_ #32 0.400 H50 #33 0.400 # fchar N1 #1 0.000 N2 #2 0.000 C3 #3 0.000 N4 #4 0.000 C5 #5 0.000 C6 #6 0.000 N7 #7 0.500 N8 #8 0.500 N9 #9 0.000 C1_ #10 0.000 C2_ #11 0.000 C3_ #12 0.000 C4_ #13 0.000 C5_ #14 0.000 O1_ #15 0.000 O2_ #16 0.000 O3_ #17 0.000 O5_ #18 0.000 H71 #19 0.000 H72 #20 0.000 H81 #21 0.000 H82 #22 0.000 H91 #23 0.000 H92 #24 0.000 H1_ #25 0.000 H2_ #26 0.000 H3_ #27 0.000 H4_ #28 0.000 H51_ #29 0.000 H52_ #30 0.000 H21_ #31 0.000 H31_ #32 0.000 H50 #33 0.000 model FUNSIQ # ty S1 #1 18 O1 #2 7 O2 #3 6 O3 #4 32 O4 #5 32 O5 #6 32 O6 #7 32 O7 #8 32 N1 #9 45 C1 #10 3 C2 #11 1 C3 #12 1 C4 #13 1 H1 #14 5 H2 #15 5 H3 #16 5 H4 #17 5 H5 #18 5 H6 #19 5 # symb S1 #1 SO3 O1 #2 O=CO O2 #3 OC=O O3 #4 O2N O4 #5 O2N O5 #6 O3S O6 #7 O3S O7 #8 O3S N1 #9 NO2 C1 #10 COO C2 #11 CR C3 #12 CR C4 #13 CR H1 #14 HC H2 #15 HC H3 #16 HC H4 #17 HC H5 #18 HC H6 #19 HC # char S1 #1 1.345 O1 #2 -0.570 O2 #3 -0.430 O3 #4 -0.520 O4 #5 -0.520 O5 #6 -0.817 O6 #7 -0.817 O7 #8 -0.817 N1 #9 0.800 C1 #10 0.659 C2 #11 0.406 C3 #12 0.280 C4 #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000 H4 #17 0.000 H5 #18 0.000 H6 #19 0.000 # fchar S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 O3 #4 0.000 O4 #5 0.000 O5 #6 -0.333 O6 #7 -0.333 O7 #8 -0.333 N1 #9 0.000 C1 #10 0.000 C2 #11 0.000 C3 #12 0.000 C4 #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000 H4 #17 0.000 H5 #18 0.000 H6 #19 0.000 model FUNXOB RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty O1 #1 59 C1 #2 63 C2 #3 64 C3 #4 64 C4 #5 63 C5 #6 3 O2 #7 7 C6 #8 37 C7 #9 37 C8 #10 37 C9 #11 37 C10 #12 37 C11 #13 37 O3 #14 6 C12 #15 1 H1 #16 5 H2 #17 5 H3 #18 5 H4 #19 5 H5 #20 5 H6 #21 5 H7 #22 5 H8 #23 5 H9 #24 5 H10 #25 5 # symb O1 #1 OFUR C1 #2 C5A C2 #3 C5B C3 #4 C5B C4 #5 C5A C5 #6 C=OR O2 #7 O=CR C6 #8 CB C7 #9 CB C8 #10 CB C9 #11 CB C10 #12 CB C11 #13 CB O3 #14 OC=C C12 #15 CR H1 #16 HC H2 #17 HC H3 #18 HC H4 #19 HC H5 #20 HC H6 #21 HC H7 #22 HC H8 #23 HC H9 #24 HC H10 #25 HC # char O1 #1 -0.280 C1 #2 -0.010 C2 #3 -0.086 C3 #4 -0.150 C4 #5 -0.010 C5 #6 0.570 O2 #7 -0.570 C6 #8 0.086 C7 #9 -0.150 C8 #10 -0.150 C9 #11 0.083 C10 #12 -0.150 C11 #13 -0.150 O3 #14 -0.363 C12 #15 0.280 H1 #16 0.150 H2 #17 0.150 H3 #18 0.150 H4 #19 0.150 H5 #20 0.150 H6 #21 0.150 H7 #22 0.150 H8 #23 0.000 H9 #24 0.000 H10 #25 0.000 # fchar O1 #1 0.000 C1 #2 0.000 C2 #3 0.000 C3 #4 0.000 C4 #5 0.000 C5 #6 0.000 O2 #7 0.000 C6 #8 0.000 C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 C10 #12 0.000 C11 #13 0.000 O3 #14 0.000 C12 #15 0.000 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000 H10 #25 0.000 model FUPJUV RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 4 SUBRING 1 has 4 PI electrons SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC EXOCYCLIC MULT BOND 5 6 EXOCYCLIC MULT BOND 10 9 SUBRING 1 ALSO RECOGNIZED AS AROMATIC # ty N1 #1 82 O1 #2 32 N2 #3 65 N3 #4 39 C1 #5 63 C2 #6 37 C3 #7 37 C4 #8 37 C5 #9 37 C6 #10 64 C7 #11 3 O2 #12 7 O3 #13 6 C8 #14 1 C9 #15 1 C10 #16 1 H1 #17 5 H2 #18 5 H3 #19 5 H4 #20 5 H5 #21 5 H6 #22 5 H7 #23 5 H8 #24 5 H9 #25 5 C10C #26 1 H8C #27 5 H5C #28 5 H6C #29 5 H7C #30 5 # symb N1 #1 N5BX O1 #2 OXN N2 #3 N5A N3 #4 NPYL C1 #5 C5A C2 #6 CB C3 #7 CB C4 #8 CB C5 #9 CB C6 #10 C5B C7 #11 C=ON O2 #12 O=CN O3 #13 OC=O C8 #14 CR C9 #15 CR C10 #16 CR H1 #17 HC H2 #18 HC H3 #19 HC H4 #20 HC H5 #21 HC H6 #22 HC H7 #23 HC H8 #24 HC H9 #25 HC C10C #26 CR H8C #27 HC H5C #28 HC H6C #29 HC H7C #30 HC # char N1 #1 1.091 O1 #2 -0.633 N2 #3 -0.794 N3 #4 0.561 C1 #5 -0.152 C2 #6 -0.150 C3 #7 -0.150 C4 #8 -0.150 C5 #9 -0.150 C6 #10 -0.082 C7 #11 0.729 O2 #12 -0.570 O3 #13 -0.430 C8 #14 0.280 C9 #15 0.000 C10 #16 0.000 H1 #17 0.150 H2 #18 0.150 H3 #19 0.150 H4 #20 0.150 H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 C10C #26 0.000 H8C #27 0.000 H5C #28 0.000 H6C #29 0.000 H7C #30 0.000 # fchar N1 #1 0.000 O1 #2 0.000 N2 #3 0.000 N3 #4 0.000 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 O2 #12 0.000 O3 #13 0.000 C8 #14 0.000 C9 #15 0.000 C10 #16 0.000 H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000 H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 C10C #26 0.000 H8C #27 0.000 H5C #28 0.000 H6C #29 0.000 H7C #30 0.000 model FUPKIK RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 3 SUBRING 1 has 6 PI electrons SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 2 IS AROMATIC # ty N1 #1 66 N2 #2 65 N3 #3 39 C1 #4 37 C2 #5 37 C3 #6 37 C4 #7 37 C5 #8 64 C6 #9 63 O1 #10 6 S1 #11 18 O2 #12 32 O3 #13 32 C7 #14 1 H1 #15 5 H2 #16 5 H3 #17 5 H4 #18 5 H5 #19 5 H6 #20 5 H7 #21 5 # symb N1 #1 N5B N2 #2 N5A N3 #3 NPYL C1 #4 CB C2 #5 CB C3 #6 CB C4 #7 CB C5 #8 C5B C6 #9 C5A O1 #10 OSO2 S1 #11 SO3 O2 #12 O2S O3 #13 O2S C7 #14 CR H1 #15 HC H2 #16 HC H3 #17 HC H4 #18 HC H5 #19 HC H6 #20 HC H7 #21 HC # char N1 #1 -0.227 N2 #2 -0.418 N3 #3 0.709 C1 #4 -0.150 C2 #5 -0.150 C3 #6 -0.150 C4 #7 -0.150 C5 #8 0.227 C6 #9 -0.152 O1 #10 -0.323 S1 #11 1.379 O2 #12 -0.650 O3 #13 -0.650 C7 #14 0.105 H1 #15 0.150 H2 #16 0.150 H3 #17 0.150 H4 #18 0.150 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 # fchar N1 #1 0.000 N2 #2 0.000 N3 #3 0.000 C1 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 O1 #10 0.000 S1 #11 0.000 O2 #12 0.000 O3 #13 0.000 C7 #14 0.000 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 model FUPKOQ RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 1 SUBRING 1 has 6 PI electrons SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 2 IS AROMATIC RING 2 HAS 1 SUBRINGS PI PAIR ON O OR S 16 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty N1 #1 39 N2 #2 65 N3 #3 82 C1 #4 64 C2 #5 63 C3 #6 37 C4 #7 37 C5 #8 37 C6 #9 37 O1 #10 32 C7 #11 3 O2 #12 7 C8 #13 3 C9 #14 64 C10 #15 63 S1 #16 44 C11 #17 63 N4 #18 66 N5 #19 40 N6 #20 9 O3 #21 6 C12 #22 1 H1 #23 5 H2 #24 5 H3 #25 5 H4 #26 5 H5 #27 5 H6 #28 28 H7 #29 28 H8 #30 5 H9 #31 5 H10 #32 5 # symb N1 #1 NPYL N2 #2 N5A N3 #3 N5BX C1 #4 C5B C2 #5 C5A C3 #6 CB C4 #7 CB C5 #8 CB C6 #9 CB O1 #10 OXN C7 #11 C=ON O2 #12 O=CN C8 #13 C=N C9 #14 C5B C10 #15 C5A S1 #16 STHI C11 #17 C5A N4 #18 N5B N5 #19 NC=N N6 #20 N=C O3 #21 OR C12 #22 CR H1 #23 HC H2 #24 HC H3 #25 HC H4 #26 HC H5 #27 HC H6 #28 HNCN H7 #29 HNCN H8 #30 HC H9 #31 HC H10 #32 HC # char N1 #1 0.561 N2 #2 -0.794 N3 #3 1.091 C1 #4 -0.082 C2 #5 -0.152 C3 #6 -0.150 C4 #7 -0.150 C5 #8 -0.150 C6 #9 -0.150 O1 #10 -0.633 C7 #11 0.579 O2 #12 -0.570 C8 #13 0.536 C9 #14 0.141 C10 #15 -0.110 S1 #16 -0.080 C11 #17 0.462 N4 #18 -0.565 N5 #19 -0.884 N6 #20 -0.513 O3 #21 -0.217 C12 #22 0.280 H1 #23 0.150 H2 #24 0.150 H3 #25 0.150 H4 #26 0.150 H5 #27 0.150 H6 #28 0.400 H7 #29 0.400 H8 #30 0.000 H9 #31 0.000 H10 #32 0.000 # fchar N1 #1 0.000 N2 #2 0.000 N3 #3 0.000 C1 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 O1 #10 0.000 C7 #11 0.000 O2 #12 0.000 C8 #13 0.000 C9 #14 0.000 C10 #15 0.000 S1 #16 0.000 C11 #17 0.000 N4 #18 0.000 N5 #19 0.000 N6 #20 0.000 O3 #21 0.000 C12 #22 0.000 H1 #23 0.000 H2 #24 0.000 H3 #25 0.000 H4 #26 0.000 H5 #27 0.000 H6 #28 0.000 H7 #29 0.000 H8 #30 0.000 H9 #31 0.000 H10 #32 0.000 model FUPTOZ RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 1 PI PAIR ON O OR S 3 PI PAIR ON O OR S 2 SUBRING 1 has 6 PI electrons # ty O1 #1 6 S1 #2 15 S2 #3 15 C1 #4 2 C2 #5 2 CL1 #6 12 CL2 #7 12 C3 #8 1 H1 #9 5 C4 #10 1 CL3 #11 12 CL4 #12 12 CL5 #13 12 C5 #14 1 H2 #15 5 C6 #16 1 CL6 #17 12 CL7 #18 12 CL8 #19 12 # symb O1 #1 OR S1 #2 S S2 #3 S C1 #4 C=C C2 #5 C=C CL1 #6 CL CL2 #7 CL C3 #8 CR H1 #9 HC C4 #10 CR CL3 #11 CL CL4 #12 CL CL5 #13 CL C5 #14 CR H2 #15 HC C6 #16 CR CL6 #17 CL CL7 #18 CL CL8 #19 CL # char O1 #1 -0.560 S1 #2 -0.331 S2 #3 -0.331 C1 #4 0.202 C2 #5 0.280 CL1 #6 -0.140 CL2 #7 -0.140 C3 #8 0.510 H1 #9 0.000 C4 #10 0.870 CL3 #11 -0.290 CL4 #12 -0.290 CL5 #13 -0.290 C5 #14 0.510 H2 #15 0.000 C6 #16 0.870 CL6 #17 -0.290 CL7 #18 -0.290 CL8 #19 -0.290 # fchar O1 #1 0.000 S1 #2 0.000 S2 #3 0.000 C1 #4 0.000 C2 #5 0.000 CL1 #6 0.000 CL2 #7 0.000 C3 #8 0.000 H1 #9 0.000 C4 #10 0.000 CL3 #11 0.000 CL4 #12 0.000 CL5 #13 0.000 C5 #14 0.000 H2 #15 0.000 C6 #16 0.000 CL6 #17 0.000 CL7 #18 0.000 CL8 #19 0.000 model FUPZEV RING 1 HAS 2 SUBRINGS SUBRING 2 IS A 4-MEMBERED RING SUBRING 1 has 2 PI electrons # ty O1 #1 6 O2 #2 6 O3 #3 7 C1 #4 20 C2 #5 2 C3 #6 2 C4 #7 1 C5 #8 20 C6 #9 20 C7 #10 20 C8 #11 3 C9 #12 1 C10 #13 1 C11 #14 1 C12 #15 1 H1 #16 21 H2 #17 5 H3 #18 5 H4 #19 5 H5 #20 5 H6 #21 5 H7 #22 5 H8 #23 5 H9 #24 5 H10 #25 5 H11 #26 5 H12 #27 5 H13 #28 5 H14 #29 5 H15 #30 5 H16 #31 5 H17 #32 5 H18 #33 5 # symb O1 #1 OR O2 #2 OC=O O3 #3 O=CO C1 #4 CR4R C2 #5 C=C C3 #6 C=C C4 #7 CR C5 #8 CR4R C6 #9 CR4R C7 #10 CR4R C8 #11 COO C9 #12 CR C10 #13 CR C11 #14 CR C12 #15 CR H1 #16 HOR H2 #17 HC H3 #18 HC H4 #19 HC H5 #20 HC H6 #21 HC H7 #22 HC H8 #23 HC H9 #24 HC H10 #25 HC H11 #26 HC H12 #27 HC H13 #28 HC H14 #29 HC H15 #30 HC H16 #31 HC H17 #32 HC H18 #33 HC # char O1 #1 -0.658 O2 #2 -0.408 O3 #3 -0.570 C1 #4 0.374 C2 #5 -0.254 C3 #6 -0.288 C4 #7 0.138 C5 #8 0.000 C6 #9 0.000 C7 #10 0.258 C8 #11 0.659 C9 #12 0.061 C10 #13 0.138 C11 #14 0.000 C12 #15 0.000 H1 #16 0.400 H2 #17 0.150 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000 H10 #25 0.000 H11 #26 0.000 H12 #27 0.000 H13 #28 0.000 H14 #29 0.000 H15 #30 0.000 H16 #31 0.000 H17 #32 0.000 H18 #33 0.000 # fchar O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 C1 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 C9 #12 0.000 C10 #13 0.000 C11 #14 0.000 C12 #15 0.000 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000 H10 #25 0.000 H11 #26 0.000 H12 #27 0.000 H13 #28 0.000 H14 #29 0.000 H15 #30 0.000 H16 #31 0.000 H17 #32 0.000 H18 #33 0.000 model FUSPEO # ty O6 #1 7 C1 #2 3 C2 #3 2 C3 #4 2 O7 #5 35 H1 #6 5 H2 #7 5 H3 #8 5 # symb O6 #1 O=CR C1 #2 C=OR C2 #3 C=C C3 #4 C=C O7 #5 OM2 H1 #6 HC H2 #7 HC H3 #8 HC # char O6 #1 -0.570 C1 #2 0.496 C2 #3 -0.136 C3 #4 -0.300 O7 #5 -0.850 H1 #6 0.060 H2 #7 0.150 H3 #8 0.150 # fchar O6 #1 0.000 C1 #2 0.000 C2 #3 0.000 C3 #4 0.000 O7 #5 -1.000 H1 #6 0.000 H2 #7 0.000 H3 #8 0.000 model FUTCEC RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 4-MEMBERED RING RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty N1 #1 10 N2 #2 8 C1 #3 20 C2 #4 3 C3 #5 1 C4 #6 1 C5 #7 37 C6 #8 37 C7 #9 37 C8 #10 37 C9 #11 37 C10 #12 37 O1 #13 7 H1 #14 23 H2 #15 5 H3 #16 5 H4 #17 5 H5 #18 5 H6 #19 5 H7 #20 5 H8 #21 5 H9 #22 5 H10 #23 5 H11 #24 5 H12 #25 5 # symb N1 #1 NC=O N2 #2 NR C1 #3 CR4R C2 #4 C=ON C3 #5 CR C4 #6 CR C5 #7 CB C6 #8 CB C7 #9 CB C8 #10 CB C9 #11 CB C10 #12 CB O1 #13 O=CN H1 #14 HNR H2 #15 HC H3 #16 HC H4 #17 HC H5 #18 HC H6 #19 HC H7 #20 HC H8 #21 HC H9 #22 HC H10 #23 HC H11 #24 HC H12 #25 HC # char N1 #1 -0.168 N2 #2 -0.579 C1 #3 0.263 C2 #4 0.577 C3 #5 0.000 C4 #6 0.000 C5 #7 0.117 C6 #8 -0.150 C7 #9 -0.150 C8 #10 -0.150 C9 #11 -0.150 C10 #12 -0.150 O1 #13 -0.570 H1 #14 0.360 H2 #15 0.000 H3 #16 0.000 H4 #17 0.000 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000 H8 #21 0.150 H9 #22 0.150 H10 #23 0.150 H11 #24 0.150 H12 #25 0.150 # fchar N1 #1 0.000 N2 #2 0.000 C1 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000 C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 C10 #12 0.000 O1 #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000 H4 #17 0.000 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000 H8 #21 0.000 H9 #22 0.000 H10 #23 0.000 H11 #24 0.000 H12 #25 0.000 model FUTZEZ # ty SI1 #1 19 O1 #2 6 C1 #3 1 H1 #4 5 H2 #5 5 H3 #6 5 H4 #7 5 H2B #8 5 H4B #9 5 # symb SI1 #1 SI O1 #2 OR C1 #3 CR H1 #4 HSI H2 #5 HSI H3 #6 HC H4 #7 HC H2B #8 HSI H4B #9 HC # char SI1 #1 0.897 O1 #2 -0.577 C1 #3 0.280 H1 #4 -0.200 H2 #5 -0.200 H3 #6 0.000 H4 #7 0.000 H2B #8 -0.200 H4B #9 0.000 # fchar SI1 #1 0.000 O1 #2 0.000 C1 #3 0.000 H1 #4 0.000 H2 #5 0.000 H3 #6 0.000 H4 #7 0.000 H2B #8 0.000 H4B #9 0.000 model FUVDOP RING 1 HAS 4 SUBRINGS SUBRING 3 IS A 3-MEMBERED RING PI PAIR ON SP2-N 7 PI PAIR ON SP2-N 9 SUBRING 1 has 4 PI electrons PI PAIR ON SP2-N 8 PI PAIR ON SP2-N 7 SUBRING 2 has 4 PI electrons PI PAIR ON SP2-N 8 PI PAIR ON SP2-N 9 SUBRING 4 has 4 PI electrons # ty O1 #1 6 O2 #2 6 O3 #3 6 O4 #4 7 O5 #5 7 O6 #6 7 N1 #7 8 N2 #8 8 N3 #9 8 C1 #10 1 C2 #11 1 C3 #12 1 C4 #13 1 C5 #14 1 C6 #15 1 C7 #16 3 C8 #17 3 C9 #18 3 C10 #19 1 C11 #20 1 C12 #21 1 H1 #22 5 H2 #23 5 H3 #24 5 H4 #25 5 H5 #26 5 H6 #27 5 H7 #28 5 H8 #29 5 H9 #30 5 H10 #31 5 H11 #32 5 H12 #33 5 H13 #34 5 H14 #35 5 H15 #36 5 # symb O1 #1 OC=O O2 #2 OC=O O3 #3 OC=O O4 #4 O=CO O5 #5 O=CO O6 #6 O=CO N1 #7 NR N2 #8 NR N3 #9 NR C1 #10 CR C2 #11 CR C3 #12 CR C4 #13 CR C5 #14 CR C6 #15 CR C7 #16 COO C8 #17 COO C9 #18 COO C10 #19 CR C11 #20 CR C12 #21 CR H1 #22 HC H2 #23 HC H3 #24 HC H4 #25 HC H5 #26 HC H6 #27 HC H7 #28 HC H8 #29 HC H9 #30 HC H10 #31 HC H11 #32 HC H12 #33 HC H13 #34 HC H14 #35 HC H15 #36 HC # char O1 #1 -0.430 O2 #2 -0.430 O3 #3 -0.430 O4 #4 -0.570 O5 #5 -0.570 O6 #6 -0.570 N1 #7 -0.270 N2 #8 -0.270 N3 #9 -0.270 C1 #10 0.280 C2 #11 0.270 C3 #12 0.280 C4 #13 0.270 C5 #14 0.280 C6 #15 0.270 C7 #16 0.659 C8 #17 0.659 C9 #18 0.659 C10 #19 0.061 C11 #20 0.061 C12 #21 0.061 H1 #22 0.000 H2 #23 0.000 H3 #24 0.000 H4 #25 0.000 H5 #26 0.000 H6 #27 0.000 H7 #28 0.000 H8 #29 0.000 H9 #30 0.000 H10 #31 0.000 H11 #32 0.000 H12 #33 0.000 H13 #34 0.000 H14 #35 0.000 H15 #36 0.000 # fchar O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 O4 #4 0.000 O5 #5 0.000 O6 #6 0.000 N1 #7 0.000 N2 #8 0.000 N3 #9 0.000 C1 #10 0.000 C2 #11 0.000 C3 #12 0.000 C4 #13 0.000 C5 #14 0.000 C6 #15 0.000 C7 #16 0.000 C8 #17 0.000 C9 #18 0.000 C10 #19 0.000 C11 #20 0.000 C12 #21 0.000 H1 #22 0.000 H2 #23 0.000 H3 #24 0.000 H4 #25 0.000 H5 #26 0.000 H6 #27 0.000 H7 #28 0.000 H8 #29 0.000 H9 #30 0.000 H10 #31 0.000 H11 #32 0.000 H12 #33 0.000 H13 #34 0.000 H14 #35 0.000 H15 #36 0.000 model FUVMUE # ty C3 #1 1 C4 #2 1 N1 #3 10 C5 #4 3 O7 #5 51 C6 #6 1 C7 #7 1 C8 #8 1 C9 #9 3 O8 #10 51 N2 #11 10 C10 #12 1 C11 #13 1 H1 #14 52 H2 #15 52 H3 #16 5 H4 #17 5 H5 #18 5 H6 #19 5 H7 #20 5 H8 #21 5 H9 #22 5 H10 #23 5 H11 #24 5 H12 #25 5 H13 #26 5 H14 #27 5 H15 #28 5 H16 #29 5 H17 #30 5 H18 #31 5 H19 #32 5 H20 #33 5 # symb C3 #1 CR C4 #2 CR N1 #3 NC=O C5 #4 C=ON O7 #5 O=+ C6 #6 CR C7 #7 CR C8 #8 CR C9 #9 C=ON O8 #10 O=+ N2 #11 NC=O C10 #12 CR C11 #13 CR H1 #14 HO=+ H2 #15 HO=+ H3 #16 HC H4 #17 HC H5 #18 HC H6 #19 HC H7 #20 HC H8 #21 HC H9 #22 HC H10 #23 HC H11 #24 HC H12 #25 HC H13 #26 HC H14 #27 HC H15 #28 HC H16 #29 HC H17 #30 HC H18 #31 HC H19 #32 HC H20 #33 HC # char C3 #1 0.300 C4 #2 0.300 N1 #3 -0.660 C5 #4 0.949 O7 #5 -0.450 C6 #6 0.061 C7 #7 0.000 C8 #8 0.061 C9 #9 0.949 O8 #10 -0.450 N2 #11 -0.660 C10 #12 0.300 C11 #13 0.300 H1 #14 0.500 H2 #15 0.500 H3 #16 0.000 H4 #17 0.000 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000 H8 #21 0.000 H9 #22 0.000 H10 #23 0.000 H11 #24 0.000 H12 #25 0.000 H13 #26 0.000 H14 #27 0.000 H15 #28 0.000 H16 #29 0.000 H17 #30 0.000 H18 #31 0.000 H19 #32 0.000 H20 #33 0.000 # fchar C3 #1 0.000 C4 #2 0.000 N1 #3 0.000 C5 #4 0.000 O7 #5 1.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 O8 #10 1.000 N2 #11 0.000 C10 #12 0.000 C11 #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000 H4 #17 0.000 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000 H8 #21 0.000 H9 #22 0.000 H10 #23 0.000 H11 #24 0.000 H12 #25 0.000 H13 #26 0.000 H14 #27 0.000 H15 #28 0.000 H16 #29 0.000 H17 #30 0.000 H18 #31 0.000 H19 #32 0.000 H20 #33 0.000 model FUVNEP RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty O2 #1 7 N1 #2 40 N2 #3 40 C7 #4 1 C8 #5 1 C9 #6 37 C10 #7 37 C11 #8 37 C12 #9 37 C13 #10 37 C14 #11 37 C15 #12 3 C16 #13 37 C17 #14 37 C18 #15 37 C19 #16 37 C20 #17 37 C21 #18 37 C22 #19 1 C23 #20 1 H2 #21 5 H3 #22 5 H4 #23 5 H5 #24 5 H6 #25 5 H7 #26 5 H8 #27 5 H9 #28 5 H10 #29 5 H11 #30 5 H12 #31 5 H13 #32 5 H14 #33 5 H15 #34 5 H16 #35 5 H17 #36 5 H18 #37 5 H19 #38 5 H20 #39 5 H21 #40 5 # symb O2 #1 O=CR N1 #2 NC=C N2 #3 NC=C C7 #4 CR C8 #5 CR C9 #6 CB C10 #7 CB C11 #8 CB C12 #9 CB C13 #10 CB C14 #11 CB C15 #12 C=OR C16 #13 CB C17 #14 CB C18 #15 CB C19 #16 CB C20 #17 CB C21 #18 CB C22 #19 CR C23 #20 CR H2 #21 HC H3 #22 HC H4 #23 HC H5 #24 HC H6 #25 HC H7 #26 HC H8 #27 HC H9 #28 HC H10 #29 HC H11 #30 HC H12 #31 HC H13 #32 HC H14 #33 HC H15 #34 HC H16 #35 HC H17 #36 HC H18 #37 HC H19 #38 HC H20 #39 HC H21 #40 HC # char O2 #1 -0.570 N1 #2 -0.838 N2 #3 -0.838 C7 #4 0.369 C8 #5 0.369 C9 #6 0.100 C10 #7 -0.150 C11 #8 -0.150 C12 #9 0.086 C13 #10 -0.150 C14 #11 -0.150 C15 #12 0.398 C16 #13 0.086 C17 #14 -0.150 C18 #15 -0.150 C19 #16 0.100 C20 #17 -0.150 C21 #18 -0.150 C22 #19 0.369 C23 #20 0.369 H2 #21 0.000 H3 #22 0.000 H4 #23 0.000 H5 #24 0.000 H6 #25 0.000 H7 #26 0.000 H8 #27 0.000 H9 #28 0.000 H10 #29 0.000 H11 #30 0.000 H12 #31 0.000 H13 #32 0.000 H14 #33 0.150 H15 #34 0.150 H16 #35 0.150 H17 #36 0.150 H18 #37 0.150 H19 #38 0.150 H20 #39 0.150 H21 #40 0.150 # fchar O2 #1 0.000 N1 #2 0.000 N2 #3 0.000 C7 #4 0.000 C8 #5 0.000 C9 #6 0.000 C10 #7 0.000 C11 #8 0.000 C12 #9 0.000 C13 #10 0.000 C14 #11 0.000 C15 #12 0.000 C16 #13 0.000 C17 #14 0.000 C18 #15 0.000 C19 #16 0.000 C20 #17 0.000 C21 #18 0.000 C22 #19 0.000 C23 #20 0.000 H2 #21 0.000 H3 #22 0.000 H4 #23 0.000 H5 #24 0.000 H6 #25 0.000 H7 #26 0.000 H8 #27 0.000 H9 #28 0.000 H10 #29 0.000 H11 #30 0.000 H12 #31 0.000 H13 #32 0.000 H14 #33 0.000 H15 #34 0.000 H16 #35 0.000 H17 #36 0.000 H18 #37 0.000 H19 #38 0.000 H20 #39 0.000 H21 #40 0.000 model FUVXOJ RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty O1 #1 6 O2 #2 6 N1 #3 54 C1 #4 1 C2 #5 37 C3 #6 37 C4 #7 37 C5 #8 37 C6 #9 37 C7 #10 37 C8 #11 3 H1 #12 5 H2 #13 5 H3 #14 5 H4 #15 5 H5 #16 5 H6 #17 5 H7 #18 5 H8 #19 5 H9 #20 36 H10 #21 21 # symb O1 #1 OC=C O2 #2 -O- N1 #3 N+=C C1 #4 CR C2 #5 CB C3 #6 CB C4 #7 CB C5 #8 CB C6 #9 CB C7 #10 CB C8 #11 C=N H1 #12 HC H2 #13 HC H3 #14 HC H4 #15 HC H5 #16 HC H6 #17 HC H7 #18 HC H8 #19 HC H9 #20 HNC+ H10 #21 HO # char O1 #1 -0.363 O2 #2 -0.219 N1 #3 0.019 C1 #4 0.280 C2 #5 0.083 C3 #6 -0.150 C4 #7 -0.150 C5 #8 0.086 C6 #9 -0.150 C7 #10 -0.150 C8 #11 0.254 H1 #12 0.000 H2 #13 0.000 H3 #14 0.000 H4 #15 0.150 H5 #16 0.150 H6 #17 0.150 H7 #18 0.150 H8 #19 0.060 H9 #20 0.400 H10 #21 0.400 # fchar O1 #1 0.000 O2 #2 0.000 N1 #3 1.000 C1 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 H1 #12 0.000 H2 #13 0.000 H3 #14 0.000 H4 #15 0.000 H5 #16 0.000 H6 #17 0.000 H7 #18 0.000 H8 #19 0.000 H9 #20 0.000 H10 #21 0.000 model FUWMOZ RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 1 PI PAIR ON SP2-N 4 SUBRING 1 has 4 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty O1 #1 6 C1 #2 3 O2 #3 7 N1 #4 43 C2 #5 1 C3 #6 1 S1 #7 18 O3 #8 32 O4 #9 32 N2 #10 43 C4 #11 37 C5 #12 37 C6 #13 37 C7 #14 37 C8 #15 37 C9 #16 37 H1 #17 5 H2 #18 5 H3 #19 5 H4 #20 5 H5 #21 5 H6 #22 28 H7 #23 5 H8 #24 5 H9 #25 5 H10 #26 5 # symb O1 #1 OC=O C1 #2 C=ON O2 #3 O=CN N1 #4 NSO2 C2 #5 CR C3 #6 CR S1 #7 SO2N O3 #8 O2S O4 #9 O2S N2 #10 NSO2 C4 #11 CB C5 #12 CB C6 #13 CB C7 #14 CB C8 #15 CB C9 #16 CB H1 #17 HC H2 #18 HC H3 #19 HC H4 #20 HC H5 #21 HC H6 #22 HNSO H7 #23 HC H8 #24 HC H9 #25 HC H10 #26 HC # char O1 #1 -0.430 C1 #2 0.956 O2 #3 -0.570 N1 #4 -0.730 C2 #5 0.356 C3 #6 0.280 S1 #7 1.576 O3 #8 -0.650 O4 #9 -0.650 N2 #10 -0.757 C4 #11 0.199 C5 #12 -0.150 C6 #13 -0.150 C7 #14 -0.150 C8 #15 -0.150 C9 #16 -0.150 H1 #17 0.150 H2 #18 0.150 H3 #19 0.150 H4 #20 0.150 H5 #21 0.150 H6 #22 0.420 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 H10 #26 0.000 # fchar O1 #1 0.000 C1 #2 0.000 O2 #3 0.000 N1 #4 0.000 C2 #5 0.000 C3 #6 0.000 S1 #7 0.000 O3 #8 0.000 O4 #9 0.000 N2 #10 0.000 C4 #11 0.000 C5 #12 0.000 C6 #13 0.000 C7 #14 0.000 C8 #15 0.000 C9 #16 0.000 H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000 H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 H10 #26 0.000 model FUWTUM RING 1 HAS 3 SUBRINGS PI PAIR ON O OR S 2 PI PAIR ON O OR S 3 SUBRING 1 has 4 PI electrons PI PAIR ON O OR S 3 SUBRING 2 has 2 PI electrons SUBRING 3 has 0 PI electrons # ty S1 #1 72 S2 #2 15 S3 #3 15 P1 #4 25 P2 #5 26 P3 #6 26 C1 #7 1 C2 #8 1 C3 #9 1 C4 #10 1 C5 #11 1 H1 #12 5 H2 #13 5 H3 #14 5 H4 #15 5 H5 #16 5 H6 #17 5 H7 #18 5 H8 #19 5 H9 #20 5 # symb S1 #1 S-P S2 #2 S S3 #3 S P1 #4 PTET P2 #5 P P3 #6 P C1 #7 CR C2 #8 CR C3 #9 CR C4 #10 CR C5 #11 CR H1 #12 HC H2 #13 HC H3 #14 HC H4 #15 HC H5 #16 HC H6 #17 HC H7 #18 HC H8 #19 HC H9 #20 HC # char S1 #1 -0.677 S2 #2 -0.342 S3 #3 -0.342 P1 #4 1.173 P2 #5 -0.073 P3 #6 -0.073 C1 #7 0.000 C2 #8 0.167 C3 #9 0.167 C4 #10 0.000 C5 #11 0.000 H1 #12 0.000 H2 #13 0.000 H3 #14 0.000 H4 #15 0.000 H5 #16 0.000 H6 #17 0.000 H7 #18 0.000 H8 #19 0.000 H9 #20 0.000 # fchar S1 #1 0.000 S2 #2 0.000 S3 #3 0.000 P1 #4 0.000 P2 #5 0.000 P3 #6 0.000 C1 #7 0.000 C2 #8 0.000 C3 #9 0.000 C4 #10 0.000 C5 #11 0.000 H1 #12 0.000 H2 #13 0.000 H3 #14 0.000 H4 #15 0.000 H5 #16 0.000 H6 #17 0.000 H7 #18 0.000 H8 #19 0.000 H9 #20 0.000 model FUXXAX # ty S1 #1 15 P1 #2 25 O1 #3 32 O2 #4 32 O3 #5 32 C1 #6 1 C2 #7 1 N1 #8 34 C3 #9 1 C4 #10 1 C5 #11 1 N2 #12 34 H1 #13 36 H2 #14 36 H3 #15 36 H4 #16 36 H5 #17 36 H12 #18 5 H13 #19 5 H14 #20 5 H15 #21 5 H16 #22 5 H17 #23 5 H18 #24 5 H19 #25 5 H20 #26 5 H21 #27 5 # symb S1 #1 S P1 #2 PO3 O1 #3 O3P O2 #4 O3P O3 #5 O3P C1 #6 CR C2 #7 CR N1 #8 NR+ C3 #9 CR C4 #10 CR C5 #11 CR N2 #12 NR+ H1 #13 HNR+ H2 #14 HNR+ H3 #15 HNR+ H4 #16 HNR+ H5 #17 HNR+ H12 #18 HC H13 #19 HC H14 #20 HC H15 #21 HC H16 #22 HC H17 #23 HC H18 #24 HC H19 #25 HC H20 #26 HC H21 #27 HC # char S1 #1 -0.478 P1 #2 1.348 O1 #3 -1.033 O2 #4 -1.033 O3 #5 -1.033 C1 #6 0.230 C2 #7 0.503 N1 #8 -0.906 C3 #9 0.503 C4 #10 0.000 C5 #11 0.503 N2 #12 -0.853 H1 #13 0.450 H2 #14 0.450 H3 #15 0.450 H4 #16 0.450 H5 #17 0.450 H12 #18 0.000 H13 #19 0.000 H14 #20 0.000 H15 #21 0.000 H16 #22 0.000 H17 #23 0.000 H18 #24 0.000 H19 #25 0.000 H20 #26 0.000 H21 #27 0.000 # fchar S1 #1 0.000 P1 #2 0.000 O1 #3 -0.667 O2 #4 -0.667 O3 #5 -0.667 C1 #6 0.000 C2 #7 0.000 N1 #8 1.000 C3 #9 0.000 C4 #10 0.000 C5 #11 0.000 N2 #12 1.000 H1 #13 0.000 H2 #14 0.000 H3 #15 0.000 H4 #16 0.000 H5 #17 0.000 H12 #18 0.000 H13 #19 0.000 H14 #20 0.000 H15 #21 0.000 H16 #22 0.000 H17 #23 0.000 H18 #24 0.000 H19 #25 0.000 H20 #26 0.000 H21 #27 0.000 model FUXZED # ty S1 #1 18 O1 #2 32 O2 #3 32 O3 #4 6 O4 #5 6 N1 #6 42 N2 #7 42 C1 #8 2 C2 #9 2 C3 #10 2 C4 #11 2 C5 #12 4 C6 #13 1 C7 #14 4 C8 #15 1 H1 #16 5 H2 #17 5 H3 #18 5 H4 #19 5 H5 #20 5 H6 #21 5 H7 #22 5 H8 #23 5 # symb S1 #1 SO2 O1 #2 O2S O2 #3 O2S O3 #4 OC=C O4 #5 OC=C N1 #6 NSP N2 #7 NSP C1 #8 C=C C2 #9 C=C C3 #10 C=C C4 #11 C=C C5 #12 CSP C6 #13 CR C7 #14 CSP C8 #15 CR H1 #16 HC H2 #17 HC H3 #18 HC H4 #19 HC H5 #20 HC H6 #21 HC H7 #22 HC H8 #23 HC # char S1 #1 1.334 O1 #2 -0.650 O2 #3 -0.650 O3 #4 -0.357 O4 #5 -0.357 N1 #6 -0.557 N2 #7 -0.557 C1 #8 0.048 C2 #9 -0.073 C3 #10 0.048 C4 #11 -0.073 C5 #12 0.492 C6 #13 0.280 C7 #14 0.492 C8 #15 0.280 H1 #16 0.150 H2 #17 0.150 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 # fchar S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 O3 #4 0.000 O4 #5 0.000 N1 #6 0.000 N2 #7 0.000 C1 #8 0.000 C2 #9 0.000 C3 #10 0.000 C4 #11 0.000 C5 #12 0.000 C6 #13 0.000 C7 #14 0.000 C8 #15 0.000 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 model GADHEY RING 1 HAS 2 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 2 IS AROMATIC # ty N1 #1 40 N2 #2 34 C1 #3 37 C2 #4 37 C3 #5 37 C4 #6 37 C5 #7 37 C6 #8 37 C7 #9 37 C8 #10 37 C9 #11 37 C10 #12 37 C11 #13 1 C12 #14 1 C13 #15 1 C14 #16 1 H1 #17 36 H2 #18 5 H3 #19 5 H4 #20 5 H5 #21 5 H6 #22 5 H7 #23 5 H8 #24 5 H9 #25 5 H10 #26 5 H11 #27 5 H12 #28 5 H13 #29 5 H14 #30 5 H15 #31 5 H16 #32 5 H17 #33 5 H18 #34 5 H19 #35 5 # symb N1 #1 NC=C N2 #2 NR+ C1 #3 CB C2 #4 CB C3 #5 CB C4 #6 CB C5 #7 CB C6 #8 CB C7 #9 CB C8 #10 CB C9 #11 CB C10 #12 CB C11 #13 CR C12 #14 CR C13 #15 CR C14 #16 CR H1 #17 HNR+ H2 #18 HC H3 #19 HC H4 #20 HC H5 #21 HC H6 #22 HC H7 #23 HC H8 #24 HC H9 #25 HC H10 #26 HC H11 #27 HC H12 #28 HC H13 #29 HC H14 #30 HC H15 #31 HC H16 #32 HC H17 #33 HC H18 #34 HC H19 #35 HC # char N1 #1 -0.838 N2 #2 -0.820 C1 #3 0.100 C2 #4 -0.150 C3 #5 -0.150 C4 #6 -0.150 C5 #7 0.000 C6 #8 0.000 C7 #9 0.364 C8 #10 -0.150 C9 #11 -0.150 C10 #12 -0.150 C11 #13 0.369 C12 #14 0.369 C13 #15 0.503 C14 #16 0.503 H1 #17 0.450 H2 #18 0.150 H3 #19 0.150 H4 #20 0.150 H5 #21 0.150 H6 #22 0.150 H7 #23 0.150 H8 #24 0.000 H9 #25 0.000 H10 #26 0.000 H11 #27 0.000 H12 #28 0.000 H13 #29 0.000 H14 #30 0.000 H15 #31 0.000 H16 #32 0.000 H17 #33 0.000 H18 #34 0.000 H19 #35 0.000 # fchar N1 #1 0.000 N2 #2 1.000 C1 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000 C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 C10 #12 0.000 C11 #13 0.000 C12 #14 0.000 C13 #15 0.000 C14 #16 0.000 H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000 H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 H10 #26 0.000 H11 #27 0.000 H12 #28 0.000 H13 #29 0.000 H14 #30 0.000 H15 #31 0.000 H16 #32 0.000 H17 #33 0.000 H18 #34 0.000 H19 #35 0.000 model GAFNUW RING 1 HAS 3 SUBRINGS SUBRING 1 has 0 PI electrons SUBRING 2 has 0 PI electrons SUBRING 3 has 6 PI electrons SUBRING 3 IS AROMATIC # ty C1 #1 1 C2 #2 1 C3 #3 1 C4 #4 1 C5 #5 37 C6 #6 37 N1 #7 69 C7 #8 37 C8 #9 37 C9 #10 37 C10 #11 1 O1 #12 6 C11 #13 3 O2 #14 7 C12 #15 1 N2 #16 45 O3 #17 32 O4 #18 32 O5 #19 32 H1 #20 5 H2 #21 5 H3 #22 5 H4 #23 5 H5 #24 5 H6 #25 5 H7 #26 5 H8 #27 5 H9 #28 5 H10 #29 5 H11 #30 5 H12 #31 5 # symb C1 #1 CR C2 #2 CR C3 #3 CR C4 #4 CR C5 #5 CB C6 #6 CB N1 #7 NPOX C7 #8 CB C8 #9 CB C9 #10 CB C10 #11 CR O1 #12 OC=O C11 #13 COO O2 #14 O=CO C12 #15 CR N2 #16 NO2 O3 #17 O2N O4 #18 O2N O5 #19 OXN H1 #20 HC H2 #21 HC H3 #22 HC H4 #23 HC H5 #24 HC H6 #25 HC H7 #26 HC H8 #27 HC H9 #28 HC H10 #29 HC H11 #30 HC H12 #31 HC # char C1 #1 0.143 C2 #2 0.280 C3 #3 0.000 C4 #4 0.143 C5 #5 -0.143 C6 #6 -0.060 N1 #7 0.571 C7 #8 0.223 C8 #9 -0.150 C9 #10 -0.143 C10 #11 0.000 O1 #12 -0.430 C11 #13 0.659 O2 #14 -0.570 C12 #15 0.061 N2 #16 0.907 O3 #17 -0.520 O4 #18 -0.520 O5 #19 -0.750 H1 #20 0.000 H2 #21 0.000 H3 #22 0.000 H4 #23 0.000 H5 #24 0.000 H6 #25 0.150 H7 #26 0.150 H8 #27 0.000 H9 #28 0.000 H10 #29 0.000 H11 #30 0.000 H12 #31 0.000 # fchar C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 N1 #7 0.000 C7 #8 0.000 C8 #9 0.000 C9 #10 0.000 C10 #11 0.000 O1 #12 0.000 C11 #13 0.000 O2 #14 0.000 C12 #15 0.000 N2 #16 0.000 O3 #17 0.000 O4 #18 0.000 O5 #19 0.000 H1 #20 0.000 H2 #21 0.000 H3 #22 0.000 H4 #23 0.000 H5 #24 0.000 H6 #25 0.000 H7 #26 0.000 H8 #27 0.000 H9 #28 0.000 H10 #29 0.000 H11 #30 0.000 H12 #31 0.000 model GAHPIO # ty O1 #1 7 O2 #2 6 O3 #3 6 O4 #4 7 N1 #5 10 C1 #6 3 C2 #7 1 C3 #8 1 C4 #9 1 C5 #10 3 C6 #11 1 H1 #12 5 H2 #13 5 H3 #14 5 H4 #15 5 H5 #16 5 H6 #17 5 H7 #18 5 H8 #19 5 H9 #20 5 H10 #21 24 H11 #22 21 # symb O1 #1 O=CO O2 #2 OC=O O3 #3 -O- O4 #4 O=CN N1 #5 NC=O C1 #6 COO C2 #7 CR C3 #8 CR C4 #9 CR C5 #10 C=ON C6 #11 CR H1 #12 HC H2 #13 HC H3 #14 HC H4 #15 HC H5 #16 HC H6 #17 HC H7 #18 HC H8 #19 HC H9 #20 HC H10 #21 HOCO H11 #22 HO # char O1 #1 -0.570 O2 #2 -0.650 O3 #3 -0.435 O4 #4 -0.570 N1 #5 -0.325 C1 #6 0.659 C2 #7 0.361 C3 #8 0.000 C4 #9 0.000 C5 #10 0.569 C6 #11 0.061 H1 #12 0.000 H2 #13 0.000 H3 #14 0.000 H4 #15 0.000 H5 #16 0.000 H6 #17 0.000 H7 #18 0.000 H8 #19 0.000 H9 #20 0.000 H10 #21 0.500 H11 #22 0.400 # fchar O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 O4 #4 0.000 N1 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000 C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 H1 #12 0.000 H2 #13 0.000 H3 #14 0.000 H4 #15 0.000 H5 #16 0.000 H6 #17 0.000 H7 #18 0.000 H8 #19 0.000 H9 #20 0.000 H10 #21 0.000 H11 #22 0.000 model GAJTEQ RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty S1 #1 18 O1 #2 32 O2 #3 32 O3 #4 32 N1 #5 58 C1 #6 37 C2 #7 37 C3 #8 37 C4 #9 37 C5 #10 37 H1 #11 5 H2 #12 5 H3 #13 5 H4 #14 5 H5 #15 5 # symb S1 #1 SO3 O1 #2 O3S O2 #3 O3S O3 #4 O3S N1 #5 NPD+ C1 #6 CB C2 #7 CB C3 #8 CB C4 #9 CB C5 #10 CB H1 #11 HC H2 #12 HC H3 #13 HC H4 #14 HC H5 #15 HC # char S1 #1 1.820 O1 #2 -0.817 O2 #3 -0.817 O3 #4 -0.817 N1 #5 -0.092 C1 #6 0.211 C2 #7 -0.150 C3 #8 -0.150 C4 #9 -0.150 C5 #10 0.211 H1 #11 0.150 H2 #12 0.150 H3 #13 0.150 H4 #14 0.150 H5 #15 0.150 # fchar S1 #1 0.000 O1 #2 -0.333 O2 #3 -0.333 O3 #4 -0.333 N1 #5 1.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000 C4 #9 0.000 C5 #10 0.000 H1 #11 0.000 H2 #12 0.000 H3 #13 0.000 H4 #14 0.000 H5 #15 0.000 model GAKGOO RING 1 HAS 3 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 4 PI electrons PI PAIR ON SP2-N 7 SUBRING 2 has 4 PI electrons PI PAIR ON SP2-N 7 SUBRING 3 has 4 PI electrons # ty O1 #1 6 C2 #2 3 O2 #3 7 C3 #4 2 C31 #5 1 C32 #6 2 N4 #7 40 C5 #8 1 C6 #9 1 C7 #10 1 C8 #11 2 C81 #12 2 C9 #13 2 C91 #14 1 C92 #15 2 H311 #16 5 H312 #17 5 H313 #18 5 H51 #19 5 H52 #20 5 H61 #21 5 H62 #22 5 H71 #23 5 H72 #24 5 H8 #25 5 H911 #26 5 H912 #27 5 H913 #28 5 # symb O1 #1 OC=O C2 #2 COO O2 #3 O=CO C3 #4 C=C C31 #5 CR C32 #6 C=C N4 #7 NC=C C5 #8 CR C6 #9 CR C7 #10 CR C8 #11 C=C C81 #12 C=C C9 #13 C=C C91 #14 CR C92 #15 C=C H311 #16 HC H312 #17 HC H313 #18 HC H51 #19 HC H52 #20 HC H61 #21 HC H62 #22 HC H71 #23 HC H72 #24 HC H8 #25 HC H911 #26 HC H912 #27 HC H913 #28 HC # char O1 #1 -0.227 C2 #2 0.706 O2 #3 -0.570 C3 #4 -0.124 C31 #5 0.138 C32 #6 0.100 N4 #7 -0.569 C5 #8 0.369 C6 #9 0.000 C7 #10 0.138 C8 #11 -0.288 C81 #12 0.100 C9 #13 -0.138 C91 #14 0.138 C92 #15 0.077 H311 #16 0.000 H312 #17 0.000 H313 #18 0.000 H51 #19 0.000 H52 #20 0.000 H61 #21 0.000 H62 #22 0.000 H71 #23 0.000 H72 #24 0.000 H8 #25 0.150 H911 #26 0.000 H912 #27 0.000 H913 #28 0.000 # fchar O1 #1 0.000 C2 #2 0.000 O2 #3 0.000 C3 #4 0.000 C31 #5 0.000 C32 #6 0.000 N4 #7 0.000 C5 #8 0.000 C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 C81 #12 0.000 C9 #13 0.000 C91 #14 0.000 C92 #15 0.000 H311 #16 0.000 H312 #17 0.000 H313 #18 0.000 H51 #19 0.000 H52 #20 0.000 H61 #21 0.000 H62 #22 0.000 H71 #23 0.000 H72 #24 0.000 H8 #25 0.000 H911 #26 0.000 H912 #27 0.000 H913 #28 0.000 model GAKNEL RING 1 HAS 2 SUBRINGS PI PAIR ON O OR S 2 SUBRING 1 has 6 PI electrons SUBRING 2 has 4 PI electrons SUBRING 1 IS AROMATIC EXOCYCLIC MULT BOND 8 5 EXOCYCLIC MULT BOND 13 6 SUBRING 2 ALSO RECOGNIZED AS AROMATIC # ty CL1 #1 12 O11 #2 59 O21 #3 32 O31 #4 32 N11 #5 65 N21 #6 65 N31 #7 45 C11 #8 64 C21 #9 37 C31 #10 37 C41 #11 37 C51 #12 37 C61 #13 64 H31 #14 5 H41 #15 5 # symb CL1 #1 CL O11 #2 OFUR O21 #3 O2N O31 #4 O2N N11 #5 N5A N21 #6 N5A N31 #7 NO2 C11 #8 C5B C21 #9 CB C31 #10 CB C41 #11 CB C51 #12 CB C61 #13 C5B H31 #14 HC H41 #15 HC # char CL1 #1 -0.177 O11 #2 0.242 O21 #3 -0.520 O31 #4 -0.520 N11 #5 -0.410 N21 #6 -0.410 N31 #7 0.907 C11 #8 0.289 C21 #9 0.133 C31 #10 -0.150 C41 #11 -0.150 C51 #12 0.177 C61 #13 0.289 H31 #14 0.150 H41 #15 0.150 # fchar CL1 #1 0.000 O11 #2 0.000 O21 #3 0.000 O31 #4 0.000 N11 #5 0.000 N21 #6 0.000 N31 #7 0.000 C11 #8 0.000 C21 #9 0.000 C31 #10 0.000 C41 #11 0.000 C51 #12 0.000 C61 #13 0.000 H31 #14 0.000 H41 #15 0.000 model GAKNIP RING 1 HAS 1 SUBRINGS SUBRING 1 has 0 PI electrons # ty S1 #1 17 S2 #2 17 O1 #3 7 O2 #4 7 C1 #5 2 C2 #6 1 C3 #7 1 C4 #8 1 C5 #9 2 C6 #10 1 H21 #11 5 H22 #12 5 H31 #13 5 H32 #14 5 H41 #15 5 H42 #16 5 H51 #17 5 H61 #18 5 H62 #19 5 H63 #20 5 # symb S1 #1 S=O S2 #2 S=O O1 #3 O=S O2 #4 O=S C1 #5 C=C C2 #6 CR C3 #7 CR C4 #8 CR C5 #9 C=C C6 #10 CR H21 #11 HC H22 #12 HC H31 #13 HC H32 #14 HC H41 #15 HC H42 #16 HC H51 #17 HC H61 #18 HC H62 #19 HC H63 #20 HC # char S1 #1 0.251 S2 #2 0.251 O1 #3 -0.500 O2 #4 -0.500 C1 #5 0.112 C2 #6 0.194 C3 #7 0.000 C4 #8 0.194 C5 #9 -0.288 C6 #10 0.138 H21 #11 0.000 H22 #12 0.000 H31 #13 0.000 H32 #14 0.000 H41 #15 0.000 H42 #16 0.000 H51 #17 0.150 H61 #18 0.000 H62 #19 0.000 H63 #20 0.000 # fchar S1 #1 0.000 S2 #2 0.000 O1 #3 0.000 O2 #4 0.000 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 H21 #11 0.000 H22 #12 0.000 H31 #13 0.000 H32 #14 0.000 H41 #15 0.000 H42 #16 0.000 H51 #17 0.000 H61 #18 0.000 H62 #19 0.000 H63 #20 0.000 model GAKPEN RING 1 HAS 2 SUBRINGS SUBRING 1 has 2 PI electrons SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC # ty S1 #1 18 C2 #2 2 C3 #3 2 C31 #4 37 C4 #5 37 C5 #6 37 C6 #7 37 C7 #8 37 C71 #9 37 C21 #10 1 O1 #11 32 O2 #12 32 H3 #13 5 H4 #14 5 H5 #15 5 H6 #16 5 H7 #17 5 H211 #18 5 H212 #19 5 H213 #20 5 # symb S1 #1 SO2 C2 #2 C=C C3 #3 C=C C31 #4 CB C4 #5 CB C5 #6 CB C6 #7 CB C7 #8 CB C71 #9 CB C21 #10 CR O1 #11 O2S O2 #12 O2S H3 #13 HC H4 #14 HC H5 #15 HC H6 #16 HC H7 #17 HC H211 #18 HC H212 #19 HC H213 #20 HC # char S1 #1 1.326 C2 #2 -0.155 C3 #3 -0.178 C31 #4 0.028 C4 #5 -0.150 C5 #6 -0.150 C6 #7 -0.150 C7 #8 -0.150 C71 #9 -0.009 C21 #10 0.138 O1 #11 -0.650 O2 #12 -0.650 H3 #13 0.150 H4 #14 0.150 H5 #15 0.150 H6 #16 0.150 H7 #17 0.150 H211 #18 0.000 H212 #19 0.000 H213 #20 0.000 # fchar S1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C31 #4 0.000 C4 #5 0.000 C5 #6 0.000 C6 #7 0.000 C7 #8 0.000 C71 #9 0.000 C21 #10 0.000 O1 #11 0.000 O2 #12 0.000 H3 #13 0.000 H4 #14 0.000 H5 #15 0.000 H6 #16 0.000 H7 #17 0.000 H211 #18 0.000 H212 #19 0.000 H213 #20 0.000 model GAKTAN RING 1 HAS 3 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 2 PI electrons PI PAIR ON O OR S 2 SUBRING 2 has 6 PI electrons PI PAIR ON O OR S 3 SUBRING 3 has 6 PI electrons SUBRING 2 IS AROMATIC SUBRING 3 IS AROMATIC EXOCYCLIC MULT BOND 6 9 EXOCYCLIC MULT BOND 7 8 EXOCYCLIC MULT BOND 4 11 EXOCYCLIC MULT BOND 5 10 SUBRING 1 ALSO RECOGNIZED AS AROMATIC # ty S1 #1 44 S2 #2 44 S3 #3 44 C1 #4 78 C2 #5 64 C3 #6 64 C4 #7 78 C5 #8 63 C6 #9 63 C7 #10 63 C8 #11 63 H5 #12 5 H6 #13 5 H7 #14 5 H8 #15 5 # symb S1 #1 STHI S2 #2 STHI S3 #3 STHI C1 #4 C5 C2 #5 C5B C3 #6 C5B C4 #7 C5 C5 #8 C5A C6 #9 C5A C7 #10 C5A C8 #11 C5A H5 #12 HC H6 #13 HC H7 #14 HC H8 #15 HC # char S1 #1 -0.138 S2 #2 -0.080 S3 #3 -0.080 C1 #4 0.094 C2 #5 -0.013 C3 #6 -0.013 C4 #7 0.094 C5 #8 -0.122 C6 #9 -0.110 C7 #10 -0.110 C8 #11 -0.122 H5 #12 0.150 H6 #13 0.150 H7 #14 0.150 H8 #15 0.150 # fchar S1 #1 0.000 S2 #2 0.000 S3 #3 0.000 C1 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 H5 #12 0.000 H6 #13 0.000 H7 #14 0.000 H8 #15 0.000 model GANHUY RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 4-MEMBERED RING # ty O1 #1 7 O2 #2 7 O4 #3 6 C1 #4 3 C2 #5 3 C3 #6 30 C4 #7 30 H3 #8 5 H40 #9 29 # symb O1 #1 O=CR O2 #2 O=CR O4 #3 OC=C C1 #4 C=OR C2 #5 C=OR C3 #6 CE4R C4 #7 CE4R H3 #8 HC H40 #9 HOCC # char O1 #1 -0.570 O2 #2 -0.570 O4 #3 -0.527 C1 #4 0.641 C2 #5 0.641 C3 #6 -0.221 C4 #7 0.006 H3 #8 0.150 H40 #9 0.450 # fchar O1 #1 0.000 O2 #2 0.000 O4 #3 0.000 C1 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 H3 #8 0.000 H40 #9 0.000 model GAPMEP RING 1 HAS 2 SUBRINGS SUBRING 1 has 2 PI electrons SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC # ty BR1 #1 13 S1 #2 18 O1 #3 32 O2 #4 32 C2 #5 2 C3 #6 2 C31 #7 37 C4 #8 37 C5 #9 37 C6 #10 37 C7 #11 37 C71 #12 37 H3 #13 5 H7 #14 5 H6 #15 5 H5 #16 5 H4 #17 5 # symb BR1 #1 BR S1 #2 SO2 O1 #3 O2S O2 #4 O2S C2 #5 C=C C3 #6 C=C C31 #7 CB C4 #8 CB C5 #9 CB C6 #10 CB C7 #11 CB C71 #12 CB H3 #13 HC H7 #14 HC H6 #15 HC H5 #16 HC H4 #17 HC # char BR1 #1 -0.110 S1 #2 1.326 O1 #3 -0.650 O2 #4 -0.650 C2 #5 0.093 C3 #6 -0.178 C31 #7 0.028 C4 #8 -0.150 C5 #9 -0.150 C6 #10 -0.150 C7 #11 -0.150 C71 #12 -0.009 H3 #13 0.150 H7 #14 0.150 H6 #15 0.150 H5 #16 0.150 H4 #17 0.150 # fchar BR1 #1 0.000 S1 #2 0.000 O1 #3 0.000 O2 #4 0.000 C2 #5 0.000 C3 #6 0.000 C31 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C71 #12 0.000 H3 #13 0.000 H7 #14 0.000 H6 #15 0.000 H5 #16 0.000 H4 #17 0.000 model GAVKOD RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty O1 #1 59 O2 #2 32 N1 #3 65 N2 #4 82 N3 #5 40 C1 #6 64 C2 #7 64 C3 #8 1 H1 #9 28 H2 #10 28 H31 #11 5 H32 #12 5 H33 #13 5 # symb O1 #1 OFUR O2 #2 OXN N1 #3 N5A N2 #4 N5AX N3 #5 NC=N C1 #6 C5B C2 #7 C5B C3 #8 CR H1 #9 HNCN H2 #10 HNCN H31 #11 HC H32 #12 HC H33 #13 HC # char O1 #1 -0.117 O2 #2 -0.633 N1 #3 -0.410 N2 #4 0.953 N3 #5 -0.883 C1 #6 0.108 C2 #7 0.001 C3 #8 0.181 H1 #9 0.400 H2 #10 0.400 H31 #11 0.000 H32 #12 0.000 H33 #13 0.000 # fchar O1 #1 0.000 O2 #2 0.000 N1 #3 0.000 N2 #4 0.000 N3 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000 H1 #9 0.000 H2 #10 0.000 H31 #11 0.000 H32 #12 0.000 H33 #13 0.000 model GAVMEV RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 2 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty C1 #1 63 S2 #2 44 C3 #3 63 N4 #4 66 C5 #5 64 O6 #6 6 C7 #7 1 C8 #8 37 C9 #9 37 C10 #10 37 C11 #11 37 C12 #12 37 C13 #13 37 H6 #14 29 H72 #15 5 H9 #16 5 H11 #17 5 H13 #18 5 H71 #19 5 H73 #20 5 H10 #21 5 H12 #22 5 # symb C1 #1 C5A S2 #2 STHI C3 #3 C5A N4 #4 N5B C5 #5 C5B O6 #6 OC=C C7 #7 CR C8 #8 CB C9 #9 CB C10 #10 CB C11 #11 CB C12 #12 CB C13 #13 CB H6 #14 HOCC H72 #15 HC H9 #16 HC H11 #17 HC H13 #18 HC H71 #19 HC H73 #20 HC H10 #21 HC H12 #22 HC # char C1 #1 -0.013 S2 #2 -0.080 C3 #3 0.198 N4 #4 -0.565 C5 #5 0.289 O6 #6 -0.512 C7 #7 0.180 C8 #8 0.053 C9 #9 -0.150 C10 #10 -0.150 C11 #11 -0.150 C12 #12 -0.150 C13 #13 -0.150 H6 #14 0.450 H72 #15 0.000 H9 #16 0.150 H11 #17 0.150 H13 #18 0.150 H71 #19 0.000 H73 #20 0.000 H10 #21 0.150 H12 #22 0.150 # fchar C1 #1 0.000 S2 #2 0.000 C3 #3 0.000 N4 #4 0.000 C5 #5 0.000 O6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 C10 #10 0.000 C11 #11 0.000 C12 #12 0.000 C13 #13 0.000 H6 #14 0.000 H72 #15 0.000 H9 #16 0.000 H11 #17 0.000 H13 #18 0.000 H71 #19 0.000 H73 #20 0.000 H10 #21 0.000 H12 #22 0.000 model GAWWOQ RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS PI PAIR ON O OR S 4 PI PAIR ON SP2-N 5 SUBRING 1 has 4 PI electrons # ty P1 #1 25 O1 #2 6 O2 #3 32 O3 #4 6 N1 #5 8 O4 #6 7 C1 #7 1 C2 #8 1 C3 #9 1 C4 #10 3 C5 #11 37 C6 #12 37 C7 #13 37 C8 #14 37 C9 #15 37 C10 #16 37 C11 #17 1 H11 #18 5 H12 #19 5 H21 #20 5 H22 #21 5 H31 #22 5 H32 #23 5 H111 #24 5 H112 #25 5 H113 #26 5 H6 #27 5 H7 #28 5 H8 #29 5 H9 #30 5 H10 #31 5 # symb P1 #1 PO3 O1 #2 OPO2 O2 #3 OP O3 #4 OPO2 N1 #5 NR O4 #6 O=CO C1 #7 CR C2 #8 CR C3 #9 CR C4 #10 COO C5 #11 CB C6 #12 CB C7 #13 CB C8 #14 CB C9 #15 CB C10 #16 CB C11 #17 CR H11 #18 HC H12 #19 HC H21 #20 HC H22 #21 HC H31 #22 HC H32 #23 HC H111 #24 HC H112 #25 HC H113 #26 HC H6 #27 HC H7 #28 HC H8 #29 HC H9 #30 HC H10 #31 HC # char P1 #1 1.510 O1 #2 -0.421 O2 #3 -0.700 O3 #4 -0.551 N1 #5 -0.808 O4 #6 -0.570 C1 #7 0.270 C2 #8 0.000 C3 #9 0.280 C4 #10 0.634 C5 #11 0.086 C6 #12 -0.150 C7 #13 -0.150 C8 #14 -0.150 C9 #15 -0.150 C10 #16 -0.150 C11 #17 0.270 H11 #18 0.000 H12 #19 0.000 H21 #20 0.000 H22 #21 0.000 H31 #22 0.000 H32 #23 0.000 H111 #24 0.000 H112 #25 0.000 H113 #26 0.000 H6 #27 0.150 H7 #28 0.150 H8 #29 0.150 H9 #30 0.150 H10 #31 0.150 # fchar P1 #1 0.000 O1 #2 0.000 O2 #3 0.000 O3 #4 0.000 N1 #5 0.000 O4 #6 0.000 C1 #7 0.000 C2 #8 0.000 C3 #9 0.000 C4 #10 0.000 C5 #11 0.000 C6 #12 0.000 C7 #13 0.000 C8 #14 0.000 C9 #15 0.000 C10 #16 0.000 C11 #17 0.000 H11 #18 0.000 H12 #19 0.000 H21 #20 0.000 H22 #21 0.000 H31 #22 0.000 H32 #23 0.000 H111 #24 0.000 H112 #25 0.000 H113 #26 0.000 H6 #27 0.000 H7 #28 0.000 H8 #29 0.000 H9 #30 0.000 H10 #31 0.000 model GEHBOK RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 4-MEMBERED RING RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty C1 #1 20 C2 #2 20 C3 #3 20 C4 #4 20 C5 #5 41 O6 #6 32 O7 #7 32 N8 #8 34 C9 #9 41 O10 #10 32 O11 #11 32 S12 #12 18 O13 #13 32 O14 #14 32 C15 #15 37 C16 #16 37 C17 #17 37 C18 #18 37 C19 #19 37 C20 #20 37 H21 #21 5 H22 #22 5 H23 #23 5 H24 #24 5 H25 #25 36 H26 #26 36 H27 #27 36 H28 #28 5 H29 #29 5 H30 #30 5 H31 #31 5 H32 #32 5 # symb C1 #1 CR4R C2 #2 CR4R C3 #3 CR4R C4 #4 CR4R C5 #5 CO2M O6 #6 O2CM O7 #7 O2CM N8 #8 NR+ C9 #9 CO2M O10 #10 O2CM O11 #11 O2CM S12 #12 SO2 O13 #13 O2S O14 #14 O2S C15 #15 CB C16 #16 CB C17 #17 CB C18 #18 CB C19 #19 CB C20 #20 CB H21 #21 HC H22 #22 HC H23 #23 HC H24 #24 HC H25 #25 HNR+ H26 #26 HNR+ H27 #27 HNR+ H28 #28 HC H29 #29 HC H30 #30 HC H31 #31 HC H32 #32 HC # char C1 #1 0.028 C2 #2 0.000 C3 #3 0.401 C4 #4 0.000 C5 #5 0.871 O6 #6 -0.900 O7 #7 -0.900 N8 #8 -0.822 C9 #9 0.871 O10 #10 -0.900 O11 #11 -0.900 S12 #12 1.210 O13 #13 -0.650 O14 #14 -0.650 C15 #15 -0.009 C16 #16 -0.150 C17 #17 -0.150 C18 #18 -0.150 C19 #19 -0.150 C20 #20 -0.150 H21 #21 0.000 H22 #22 0.000 H23 #23 0.000 H24 #24 0.000 H25 #25 0.450 H26 #26 0.450 H27 #27 0.450 H28 #28 0.150 H29 #29 0.150 H30 #30 0.150 H31 #31 0.150 H32 #32 0.150 # fchar C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 O6 #6 -0.500 O7 #7 -0.500 N8 #8 1.000 C9 #9 0.000 O10 #10 -0.500 O11 #11 -0.500 S12 #12 0.000 O13 #13 0.000 O14 #14 0.000 C15 #15 0.000 C16 #16 0.000 C17 #17 0.000 C18 #18 0.000 C19 #19 0.000 C20 #20 0.000 H21 #21 0.000 H22 #22 0.000 H23 #23 0.000 H24 #24 0.000 H25 #25 0.000 H26 #26 0.000 H27 #27 0.000 H28 #28 0.000 H29 #29 0.000 H30 #30 0.000 H31 #31 0.000 H32 #32 0.000 model GEHPUE # ty S1 #1 15 S2 #2 15 S3 #3 15 O1 #4 7 O2 #5 7 O3 #6 7 O4 #7 7 N1 #8 10 N2 #9 10 N3 #10 10 N4 #11 10 C1 #12 3 C2 #13 3 C3 #14 3 C4 #15 3 H1 #16 28 H2 #17 28 H3 #18 28 H4 #19 28 H5 #20 28 H6 #21 28 # symb S1 #1 S S2 #2 S S3 #3 S O1 #4 O=CN O2 #5 O=CN O3 #6 O=CN O4 #7 O=CN N1 #8 NC=O N2 #9 NC=O N3 #10 NC=O N4 #11 NC=O C1 #12 C=ON C2 #13 C=ON C3 #14 C=ON C4 #15 C=ON H1 #16 HNCO H2 #17 HNCO H3 #18 HNCO H4 #19 HNCO H5 #20 HNCO H6 #21 HNCO # char S1 #1 0.008 S2 #2 0.000 S3 #3 0.008 O1 #4 -0.570 O2 #5 -0.570 O3 #6 -0.570 O4 #7 -0.570 N1 #8 -0.438 N2 #9 -0.800 N3 #10 -0.438 N4 #11 -0.800 C1 #12 0.630 C2 #13 0.630 C3 #14 0.630 C4 #15 0.630 H1 #16 0.370 H2 #17 0.370 H3 #18 0.370 H4 #19 0.370 H5 #20 0.370 H6 #21 0.370 # fchar S1 #1 0.000 S2 #2 0.000 S3 #3 0.000 O1 #4 0.000 O2 #5 0.000 O3 #6 0.000 O4 #7 0.000 N1 #8 0.000 N2 #9 0.000 N3 #10 0.000 N4 #11 0.000 C1 #12 0.000 C2 #13 0.000 C3 #14 0.000 C4 #15 0.000 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 model GEHXEW RING 1 HAS 3 SUBRINGS PI PAIR ON SP2-N 2 SUBRING 1 has 4 PI electrons PI PAIR ON SP2-N 11 SUBRING 2 has 4 PI electrons SUBRING 3 has 0 PI electrons # ty CL1 #1 12 N3 #2 40 C4 #3 3 O1 #4 6 N1 #5 9 C7 #6 1 C8 #7 1 C9 #8 1 C1 #9 1 N2 #10 9 N4 #11 40 CL2 #12 12 O4 #13 6 C15 #14 1 C16 #15 1 C10 #16 3 C11 #17 1 C12 #18 1 C13 #19 1 C14 #20 1 H81 #21 5 H82 #22 5 H91 #23 5 H92 #24 5 H93 #25 5 H111 #26 5 H112 #27 5 H121 #28 5 H122 #29 5 H131 #30 5 H132 #31 5 H141 #32 5 H142 #33 5 H151 #34 5 H152 #35 5 H161 #36 5 H162 #37 5 H163 #38 5 # symb CL1 #1 CL N3 #2 NC=N C4 #3 C=N O1 #4 OC=N N1 #5 N=C C7 #6 CR C8 #7 CR C9 #8 CR C1 #9 CR N2 #10 N=C N4 #11 NC=N CL2 #12 CL O4 #13 OC=N C15 #14 CR C16 #15 CR C10 #16 C=N C11 #17 CR C12 #18 CR C13 #19 CR C14 #20 CR H81 #21 HC H82 #22 HC H91 #23 HC H92 #24 HC H93 #25 HC H111 #26 HC H112 #27 HC H121 #28 HC H122 #29 HC H131 #30 HC H132 #31 HC H141 #32 HC H142 #33 HC H151 #34 HC H152 #35 HC H161 #36 HC H162 #37 HC H163 #38 HC # char CL1 #1 -0.040 N3 #2 -0.379 C4 #3 0.650 O1 #4 -0.430 N1 #5 -0.696 C7 #6 0.615 C8 #7 0.280 C9 #8 0.000 C1 #9 0.615 N2 #10 -0.696 N4 #11 -0.379 CL2 #12 -0.040 O4 #13 -0.430 C15 #14 0.280 C16 #15 0.000 C10 #16 0.650 C11 #17 0.000 C12 #18 0.000 C13 #19 0.000 C14 #20 0.000 H81 #21 0.000 H82 #22 0.000 H91 #23 0.000 H92 #24 0.000 H93 #25 0.000 H111 #26 0.000 H112 #27 0.000 H121 #28 0.000 H122 #29 0.000 H131 #30 0.000 H132 #31 0.000 H141 #32 0.000 H142 #33 0.000 H151 #34 0.000 H152 #35 0.000 H161 #36 0.000 H162 #37 0.000 H163 #38 0.000 # fchar CL1 #1 0.000 N3 #2 0.000 C4 #3 0.000 O1 #4 0.000 N1 #5 0.000 C7 #6 0.000 C8 #7 0.000 C9 #8 0.000 C1 #9 0.000 N2 #10 0.000 N4 #11 0.000 CL2 #12 0.000 O4 #13 0.000 C15 #14 0.000 C16 #15 0.000 C10 #16 0.000 C11 #17 0.000 C12 #18 0.000 C13 #19 0.000 C14 #20 0.000 H81 #21 0.000 H82 #22 0.000 H91 #23 0.000 H92 #24 0.000 H93 #25 0.000 H111 #26 0.000 H112 #27 0.000 H121 #28 0.000 H122 #29 0.000 H131 #30 0.000 H132 #31 0.000 H141 #32 0.000 H142 #33 0.000 H151 #34 0.000 H152 #35 0.000 H161 #36 0.000 H162 #37 0.000 H163 #38 0.000 model GEJYOJ # ty P1 #1 75 F1 #2 11 F2 #3 11 F3 #4 11 F4 #5 11 N1 #6 40 C1 #7 1 C2 #8 3 C3 #9 1 C4 #10 1 H31 #11 5 H32 #12 5 H33 #13 5 H41 #14 5 H42 #15 5 H43 #16 5 # symb P1 #1 -P=C F1 #2 F F2 #3 F F3 #4 F F4 #5 F N1 #6 NC=P C1 #7 CR C2 #8 C=P C3 #9 CR C4 #10 CR H31 #11 HC H32 #12 HC H33 #13 HC H41 #14 HC H42 #15 HC H43 #16 HC # char P1 #1 -0.502 F1 #2 -0.222 F2 #3 -0.340 F3 #4 -0.340 F4 #5 -0.340 N1 #6 -0.788 C1 #7 1.275 C2 #8 0.519 C3 #9 0.369 C4 #10 0.369 H31 #11 0.000 H32 #12 0.000 H33 #13 0.000 H41 #14 0.000 H42 #15 0.000 H43 #16 0.000 # fchar P1 #1 0.000 F1 #2 0.000 F2 #3 0.000 F3 #4 0.000 F4 #5 0.000 N1 #6 0.000 C1 #7 0.000 C2 #8 0.000 C3 #9 0.000 C4 #10 0.000 H31 #11 0.000 H32 #12 0.000 H33 #13 0.000 H41 #14 0.000 H42 #15 0.000 H43 #16 0.000 model GEKXEZ # ty C1 #1 1 C2 #2 1 C3 #3 1 C4 #4 1 N1 #5 8 N2 #6 8 H1 #7 23 H2 #8 23 H3 #9 23 H21 #10 5 H22 #11 5 H23 #12 5 H31 #13 5 H32 #14 5 H33 #15 5 H41 #16 5 H42 #17 5 H43 #18 5 # symb C1 #1 CR C2 #2 CR C3 #3 CR C4 #4 CR N1 #5 NR N2 #6 NR H1 #7 HNR H2 #8 HNR H3 #9 HNR H21 #10 HC H22 #11 HC H23 #12 HC H31 #13 HC H32 #14 HC H33 #15 HC H41 #16 HC H42 #17 HC H43 #18 HC # char C1 #1 0.270 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 N1 #5 -0.630 N2 #6 -0.720 H1 #7 0.360 H2 #8 0.360 H3 #9 0.360 H21 #10 0.000 H22 #11 0.000 H23 #12 0.000 H31 #13 0.000 H32 #14 0.000 H33 #15 0.000 H41 #16 0.000 H42 #17 0.000 H43 #18 0.000 # fchar C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 N1 #5 0.000 N2 #6 0.000 H1 #7 0.000 H2 #8 0.000 H3 #9 0.000 H21 #10 0.000 H22 #11 0.000 H23 #12 0.000 H31 #13 0.000 H32 #14 0.000 H33 #15 0.000 H41 #16 0.000 H42 #17 0.000 H43 #18 0.000 model GEMCEG RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING # ty C1 #1 22 C2 #2 22 C3 #3 22 C4 #4 4 C5 #5 1 C6 #6 1 C7 #7 4 N1 #8 42 N2 #9 42 H1 #10 5 H2 #11 5 H3 #12 5 H4 #13 5 H5 #14 5 H6 #15 5 H7 #16 5 H8 #17 5 # symb C1 #1 CR3R C2 #2 CR3R C3 #3 CR3R C4 #4 CSP C5 #5 CR C6 #6 CR C7 #7 CSP N1 #8 NSP N2 #9 NSP H1 #10 HC H2 #11 HC H3 #12 HC H4 #13 HC H5 #14 HC H6 #15 HC H7 #16 HC H8 #17 HC # char C1 #1 0.010 C2 #2 0.010 C3 #3 -0.200 C4 #4 0.452 C5 #5 0.095 C6 #6 0.095 C7 #7 0.452 N1 #8 -0.557 N2 #9 -0.557 H1 #10 0.100 H2 #11 0.100 H3 #12 0.000 H4 #13 0.000 H5 #14 0.000 H6 #15 0.000 H7 #16 0.000 H8 #17 0.000 # fchar C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 N1 #8 0.000 N2 #9 0.000 H1 #10 0.000 H2 #11 0.000 H3 #12 0.000 H4 #13 0.000 H5 #14 0.000 H6 #15 0.000 H7 #16 0.000 H8 #17 0.000 model GEMCOQ RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING # ty C1 #1 22 C2 #2 22 C3 #3 22 C4 #4 4 C5 #5 1 C6 #6 1 C7 #7 4 N1 #8 42 N2 #9 42 O1 #10 6 O2 #11 6 H1 #12 5 H2 #13 5 H3 #14 5 H4 #15 5 H5 #16 5 H6 #17 5 H7 #18 5 H8 #19 5 # symb C1 #1 CR3R C2 #2 CR3R C3 #3 CR3R C4 #4 CSP C5 #5 CR C6 #6 CR C7 #7 CSP N1 #8 NSP N2 #9 NSP O1 #10 OR O2 #11 OR H1 #12 HC H2 #13 HC H3 #14 HC H4 #15 HC H5 #16 HC H6 #17 HC H7 #18 HC H8 #19 HC # char C1 #1 0.253 C2 #2 0.253 C3 #3 -0.200 C4 #4 0.452 C5 #5 0.280 C6 #6 0.280 C7 #7 0.452 N1 #8 -0.557 N2 #9 -0.557 O1 #10 -0.428 O2 #11 -0.428 H1 #12 0.100 H2 #13 0.100 H3 #14 0.000 H4 #15 0.000 H5 #16 0.000 H6 #17 0.000 H7 #18 0.000 H8 #19 0.000 # fchar C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 N1 #8 0.000 N2 #9 0.000 O1 #10 0.000 O2 #11 0.000 H1 #12 0.000 H2 #13 0.000 H3 #14 0.000 H4 #15 0.000 H5 #16 0.000 H6 #17 0.000 H7 #18 0.000 H8 #19 0.000 model GEMDAD RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING # ty C1 #1 22 C2 #2 22 C3 #3 22 C4 #4 4 N1 #5 42 N2 #6 8 C5 #7 1 C6 #8 1 C7 #9 4 N3 #10 42 N4 #11 8 C8 #12 1 C9 #13 1 H1 #14 5 H2 #15 5 H3 #16 5 H4 #17 5 H5 #18 5 H6 #19 5 H7 #20 5 H8 #21 5 H9 #22 5 H10 #23 5 H11 #24 5 H12 #25 5 H13 #26 5 H14 #27 5 # symb C1 #1 CR3R C2 #2 CR3R C3 #3 CR3R C4 #4 CSP N1 #5 NSP N2 #6 NR C5 #7 CR C6 #8 CR C7 #9 CSP N3 #10 NSP N4 #11 NR C8 #12 CR C9 #13 CR H1 #14 HC H2 #15 HC H3 #16 HC H4 #17 HC H5 #18 HC H6 #19 HC H7 #20 HC H8 #21 HC H9 #22 HC H10 #23 HC H11 #24 HC H12 #25 HC H13 #26 HC H14 #27 HC # char C1 #1 0.263 C2 #2 0.263 C3 #3 -0.200 C4 #4 0.452 N1 #5 -0.557 N2 #6 -0.698 C5 #7 0.270 C6 #8 0.270 C7 #9 0.452 N3 #10 -0.557 N4 #11 -0.698 C8 #12 0.270 C9 #13 0.270 H1 #14 0.100 H2 #15 0.100 H3 #16 0.000 H4 #17 0.000 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000 H8 #21 0.000 H9 #22 0.000 H10 #23 0.000 H11 #24 0.000 H12 #25 0.000 H13 #26 0.000 H14 #27 0.000 # fchar C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 N1 #5 0.000 N2 #6 0.000 C5 #7 0.000 C6 #8 0.000 C7 #9 0.000 N3 #10 0.000 N4 #11 0.000 C8 #12 0.000 C9 #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000 H4 #17 0.000 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000 H8 #21 0.000 H9 #22 0.000 H10 #23 0.000 H11 #24 0.000 H12 #25 0.000 H13 #26 0.000 H14 #27 0.000 model GERCUB RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 9 SUBRING 1 has 6 PI electrons SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 2 IS AROMATIC # ty S1 #1 18 C1 #2 80 C2 #3 78 C3 #4 78 C4 #5 37 C5 #6 37 C6 #7 37 C7 #8 37 N1 #9 81 N2 #10 81 O1 #11 32 O2 #12 32 O3 #13 32 H1 #14 5 H2 #15 5 H3 #16 5 H4 #17 5 H5 #18 36 H6 #19 36 # symb S1 #1 SO3 C1 #2 CIM+ C2 #3 C5 C3 #4 C5 C4 #5 CB C5 #6 CB C6 #7 CB C7 #8 CB N1 #9 NIM+ N2 #10 NIM+ O1 #11 O3S O2 #12 O3S O3 #13 O3S H1 #14 HC H2 #15 HC H3 #16 HC H4 #17 HC H5 #18 HIM+ H6 #19 HIM+ # char S1 #1 1.476 C1 #2 0.774 C2 #3 0.309 C3 #4 0.309 C4 #5 -0.109 C5 #6 -0.150 C6 #7 -0.150 C7 #8 -0.109 N1 #9 -0.700 N2 #10 -0.700 O1 #11 -0.817 O2 #12 -0.817 O3 #13 -0.817 H1 #14 0.150 H2 #15 0.150 H3 #16 0.150 H4 #17 0.150 H5 #18 0.450 H6 #19 0.450 # fchar S1 #1 0.000 C1 #2 0.000 C2 #3 0.000 C3 #4 0.000 C4 #5 0.000 C5 #6 0.000 C6 #7 0.000 C7 #8 0.000 N1 #9 0.500 N2 #10 0.500 O1 #11 -0.333 O2 #12 -0.333 O3 #13 -0.333 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000 H4 #17 0.000 H5 #18 0.000 H6 #19 0.000 model GESCIQ RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty S1 #1 44 C1 #2 63 N1 #3 81 C2 #4 64 C3 #5 1 C4 #6 63 C5 #7 1 C6 #8 1 O1 #9 6 C7 #10 1 N2 #11 38 C8 #12 37 C9 #13 1 N3 #14 38 C10 #15 37 N4 #16 40 C11 #17 37 C12 #18 37 H1 #19 5 H2 #20 5 H3 #21 5 H4 #22 5 H5 #23 5 H6 #24 5 H7 #25 5 H8 #26 5 H9 #27 21 H10 #28 5 H11 #29 5 H12 #30 5 H13 #31 28 H14 #32 28 H15 #33 5 H16 #34 5 H17 #35 5 # symb S1 #1 STHI C1 #2 C5A N1 #3 N5B+ C2 #4 C5B C3 #5 CR C4 #6 C5A C5 #7 CR C6 #8 CR O1 #9 OR C7 #10 CR N2 #11 NPYD C8 #12 CB C9 #13 CR N3 #14 NPYD C10 #15 CB N4 #16 NC=N C11 #17 CB C12 #18 CB H1 #19 HC H2 #20 HC H3 #21 HC H4 #22 HC H5 #23 HC H6 #24 HC H7 #25 HC H8 #26 HC H9 #27 HOR H10 #28 HC H11 #29 HC H12 #30 HC H13 #31 HNCN H14 #32 HNCN H15 #33 HC H16 #34 HC H17 #35 HC # char S1 #1 -0.080 C1 #2 0.224 N1 #3 -0.181 C2 #4 0.152 C3 #5 0.181 C4 #6 -0.140 C5 #7 0.180 C6 #8 0.280 O1 #9 -0.680 C7 #10 0.657 N2 #11 -0.620 C8 #12 0.477 C9 #13 0.143 N3 #14 -0.620 C10 #15 0.410 N4 #16 -0.900 C11 #17 -0.143 C12 #18 0.160 H1 #19 0.150 H2 #20 0.000 H3 #21 0.000 H4 #22 0.000 H5 #23 0.000 H6 #24 0.000 H7 #25 0.000 H8 #26 0.000 H9 #27 0.400 H10 #28 0.000 H11 #29 0.000 H12 #30 0.000 H13 #31 0.400 H14 #32 0.400 H15 #33 0.150 H16 #34 0.000 H17 #35 0.000 # fchar S1 #1 0.000 C1 #2 0.000 N1 #3 1.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000 O1 #9 0.000 C7 #10 0.000 N2 #11 0.000 C8 #12 0.000 C9 #13 0.000 N3 #14 0.000 C10 #15 0.000 N4 #16 0.000 C11 #17 0.000 C12 #18 0.000 H1 #19 0.000 H2 #20 0.000 H3 #21 0.000 H4 #22 0.000 H5 #23 0.000 H6 #24 0.000 H7 #25 0.000 H8 #26 0.000 H9 #27 0.000 H10 #28 0.000 H11 #29 0.000 H12 #30 0.000 H13 #31 0.000 H14 #32 0.000 H15 #33 0.000 H16 #34 0.000 H17 #35 0.000 model GESNIB RING 1 HAS 2 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC # ty C1 #1 37 C2 #2 37 C3 #3 37 C4 #4 37 C5 #5 37 C6 #6 37 C7 #7 22 H2 #8 5 H3 #9 5 H4 #10 5 H5 #11 5 H71 #12 5 H7 #13 5 # symb C1 #1 CB C2 #2 CB C3 #3 CB C4 #4 CB C5 #5 CB C6 #6 CB C7 #7 CR3R H2 #8 HC H3 #9 HC H4 #10 HC H5 #11 HC H71 #12 HC H7 #13 HC # char C1 #1 -0.032 C2 #2 -0.150 C3 #3 -0.150 C4 #4 -0.150 C5 #5 -0.150 C6 #6 -0.032 C7 #7 -0.136 H2 #8 0.150 H3 #9 0.150 H4 #10 0.150 H5 #11 0.150 H71 #12 0.100 H7 #13 0.100 # fchar C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 H2 #8 0.000 H3 #9 0.000 H4 #10 0.000 H5 #11 0.000 H71 #12 0.000 H7 #13 0.000 model GESSUS RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty S1 #1 18 O1 #2 32 O2 #3 32 N1 #4 43 C1 #5 37 C2 #6 37 C3 #7 37 C4 #8 37 C5 #9 37 C6 #10 37 C7 #11 1 C8 #12 1 C9 #13 1 H2 #14 5 H3 #15 5 H5 #16 5 H6 #17 5 H71 #18 5 H72 #19 5 H73 #20 5 H81 #21 5 H82 #22 5 H83 #23 5 H91 #24 5 H92 #25 5 H93 #26 5 # symb S1 #1 SO2N O1 #2 O2S O2 #3 O2S N1 #4 NSO2 C1 #5 CB C2 #6 CB C3 #7 CB C4 #8 CB C5 #9 CB C6 #10 CB C7 #11 CR C8 #12 CR C9 #13 CR H2 #14 HC H3 #15 HC H5 #16 HC H6 #17 HC H71 #18 HC H72 #19 HC H73 #20 HC H81 #21 HC H82 #22 HC H83 #23 HC H91 #24 HC H92 #25 HC H93 #26 HC # char S1 #1 1.447 O1 #2 -0.650 O2 #3 -0.650 N1 #4 -0.849 C1 #5 -0.009 C2 #6 -0.150 C3 #7 -0.150 C4 #8 -0.143 C5 #9 -0.150 C6 #10 -0.150 C7 #11 0.143 C8 #12 0.356 C9 #13 0.356 H2 #14 0.150 H3 #15 0.150 H5 #16 0.150 H6 #17 0.150 H71 #18 0.000 H72 #19 0.000 H73 #20 0.000 H81 #21 0.000 H82 #22 0.000 H83 #23 0.000 H91 #24 0.000 H92 #25 0.000 H93 #26 0.000 # fchar S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 N1 #4 0.000 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000 C9 #13 0.000 H2 #14 0.000 H3 #15 0.000 H5 #16 0.000 H6 #17 0.000 H71 #18 0.000 H72 #19 0.000 H73 #20 0.000 H81 #21 0.000 H82 #22 0.000 H83 #23 0.000 H91 #24 0.000 H92 #25 0.000 H93 #26 0.000 model GETFIU RING 1 HAS 1 SUBRINGS SUBRING 1 has 4 PI electrons # ty C1 #1 3 C2 #2 3 C3 #3 2 C4 #4 2 C5 #5 2 C6 #6 2 N1 #7 53 N2 #8 47 N3 #9 45 N4 #10 45 O1 #11 7 O2 #12 32 O3 #13 32 O4 #14 32 O5 #15 32 H1 #16 5 H2 #17 5 # symb C1 #1 C=OR C2 #2 C=N C3 #3 C=C C4 #4 C=C C5 #5 C=C C6 #6 C=C N1 #7 =N= N2 #8 NAZT N3 #9 NO2 N4 #10 NO2 O1 #11 O=CR O2 #12 O2N O3 #13 O2N O4 #14 O2N O5 #15 O2N H1 #16 HC H2 #17 HC # char C1 #1 0.556 C2 #2 -0.001 C3 #3 -0.136 C4 #4 0.204 C5 #5 -0.150 C6 #6 0.219 N1 #7 0.357 N2 #8 -0.370 N3 #9 0.836 N4 #10 0.836 O1 #11 -0.570 O2 #12 -0.520 O3 #13 -0.520 O4 #14 -0.520 O5 #15 -0.520 H1 #16 0.150 H2 #17 0.150 # fchar C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 N1 #7 0.000 N2 #8 0.000 N3 #9 0.000 N4 #10 0.000 O1 #11 0.000 O2 #12 0.000 O3 #13 0.000 O4 #14 0.000 O5 #15 0.000 H1 #16 0.000 H2 #17 0.000 model GETFOA RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty C1 #1 37 C2 #2 37 C3 #3 37 C4 #4 37 C5 #5 37 C6 #6 37 N1 #7 61 N2 #8 42 N3 #9 45 N4 #10 45 O1 #11 35 O2 #12 32 O3 #13 32 O4 #14 32 O5 #15 32 CL1 #16 12 H1 #17 5 # symb C1 #1 CB C2 #2 CB C3 #3 CB C4 #4 CB C5 #5 CB C6 #6 CB N1 #7 NR% N2 #8 NSP N3 #9 NO2 N4 #10 NO2 O1 #11 OM2 O2 #12 O2N O3 #13 O2N O4 #14 O2N O5 #15 O2N CL1 #16 CL H1 #17 HC # char C1 #1 -0.171 C2 #2 0.138 C3 #3 -0.150 C4 #4 0.133 C5 #5 0.177 C6 #6 0.133 N1 #7 1.354 N2 #8 -0.492 N3 #9 0.907 N4 #10 0.907 O1 #11 -0.829 O2 #12 -0.520 O3 #13 -0.520 O4 #14 -0.520 O5 #15 -0.520 CL1 #16 -0.177 H1 #17 0.150 # fchar C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 N1 #7 1.000 N2 #8 0.000 N3 #9 0.000 N4 #10 0.000 O1 #11 -1.000 O2 #12 0.000 O3 #13 0.000 O4 #14 0.000 O5 #15 0.000 CL1 #16 0.000 H1 #17 0.000 model GETJOE RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 IS A 4-MEMBERED RING RING 3 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty S1 #1 15 P1 #2 25 S2 #3 72 S3 #4 15 C1 #5 37 C2 #6 37 C3 #7 37 C4 #8 37 C5 #9 37 C6 #10 37 H1 #11 5 H2 #12 5 H3 #13 5 H4 #14 5 H5 #15 5 P1B #16 25 S1B #17 15 S2B #18 72 S3B #19 15 C1B #20 37 C2B #21 37 C6B #22 37 C3B #23 37 H1B #24 5 C5B #25 37 H5B #26 5 C4B #27 37 H2B #28 5 H4B #29 5 H3B #30 5 # symb S1 #1 S P1 #2 PTET S2 #3 S-P S3 #4 S C1 #5 CB C2 #6 CB C3 #7 CB C4 #8 CB C5 #9 CB C6 #10 CB H1 #11 HC H2 #12 HC H3 #13 HC H4 #14 HC H5 #15 HC P1B #16 PTET S1B #17 S S2B #18 S-P S3B #19 S C1B #20 CB C2B #21 CB C6B #22 CB C3B #23 CB H1B #24 HC C5B #25 CB H5B #26 HC C4B #27 CB H2B #28 HC H4B #29 HC H3B #30 HC # char S1 #1 -0.496 P1 #2 1.421 S2 #3 -0.677 S3 #4 -0.350 C1 #5 0.102 C2 #6 -0.150 C3 #7 -0.150 C4 #8 -0.150 C5 #9 -0.150 C6 #10 -0.150 H1 #11 0.150 H2 #12 0.150 H3 #13 0.150 H4 #14 0.150 H5 #15 0.150 P1B #16 1.421 S1B #17 -0.496 S2B #18 -0.677 S3B #19 -0.350 C1B #20 0.102 C2B #21 -0.150 C6B #22 -0.150 C3B #23 -0.150 H1B #24 0.150 C5B #25 -0.150 H5B #26 0.150 C4B #27 -0.150 H2B #28 0.150 H4B #29 0.150 H3B #30 0.150 # fchar S1 #1 0.000 P1 #2 0.000 S2 #3 0.000 S3 #4 0.000 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 H1 #11 0.000 H2 #12 0.000 H3 #13 0.000 H4 #14 0.000 H5 #15 0.000 P1B #16 0.000 S1B #17 0.000 S2B #18 0.000 S3B #19 0.000 C1B #20 0.000 C2B #21 0.000 C6B #22 0.000 C3B #23 0.000 H1B #24 0.000 C5B #25 0.000 H5B #26 0.000 C4B #27 0.000 H2B #28 0.000 H4B #29 0.000 H3B #30 0.000 model GEWTAD RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS PI PAIR ON SP2-N 1 SUBRING 1 has 4 PI electrons # ty N1 #1 40 C1 #2 1 C2 #3 3 O1 #4 7 C3 #5 2 C4 #6 2 C5 #7 37 C6 #8 37 C7 #9 37 C8 #10 37 C9 #11 37 C10 #12 37 H1 #13 5 H2 #14 5 H3 #15 5 H4 #16 5 H5 #17 5 H6 #18 5 H7 #19 5 H8 #20 5 H9 #21 5 # symb N1 #1 NC=C C1 #2 CR C2 #3 C=OR O1 #4 O=CR C3 #5 C=C C4 #6 C=C C5 #7 CB C6 #8 CB C7 #9 CB C8 #10 CB C9 #11 CB C10 #12 CB H1 #13 HC H2 #14 HC H3 #15 HC H4 #16 HC H5 #17 HC H6 #18 HC H7 #19 HC H8 #20 HC H9 #21 HC # char N1 #1 -0.569 C1 #2 0.430 C2 #3 0.495 O1 #4 -0.570 C3 #5 -0.136 C4 #6 -0.050 C5 #7 0.100 C6 #8 -0.150 C7 #9 -0.150 C8 #10 -0.150 C9 #11 -0.150 C10 #12 -0.150 H1 #13 0.000 H2 #14 0.000 H3 #15 0.150 H4 #16 0.150 H5 #17 0.150 H6 #18 0.150 H7 #19 0.150 H8 #20 0.150 H9 #21 0.150 # fchar N1 #1 0.000 C1 #2 0.000 C2 #3 0.000 O1 #4 0.000 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000 C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 C10 #12 0.000 H1 #13 0.000 H2 #14 0.000 H3 #15 0.000 H4 #16 0.000 H5 #17 0.000 H6 #18 0.000 H7 #19 0.000 H8 #20 0.000 H9 #21 0.000 model GEXGIZ RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 6 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty O1 #1 7 O2 #2 6 O3 #3 6 O4 #4 7 N1 #5 81 N2 #6 81 C1 #7 80 C2 #8 78 C3 #9 78 C4 #10 1 C5 #11 3 C6 #12 1 C7 #13 3 H1 #14 24 H2 #15 5 H3 #16 5 H4 #17 5 H5 #18 5 H6 #19 5 H7 #20 5 H8 #21 5 H9 #22 24 # symb O1 #1 O=CO O2 #2 OC=O O3 #3 OC=O O4 #4 O=CO N1 #5 NIM+ N2 #6 NIM+ C1 #7 CIM+ C2 #8 C5 C3 #9 C5 C4 #10 CR C5 #11 COO C6 #12 CR C7 #13 COO H1 #14 HOCO H2 #15 HC H3 #16 HC H4 #17 HC H5 #18 HC H6 #19 HC H7 #20 HC H8 #21 HC H9 #22 HOCO # char O1 #1 -0.570 O2 #2 -0.650 O3 #3 -0.650 O4 #4 -0.570 N1 #5 -0.764 N2 #6 -0.764 C1 #7 0.650 C2 #8 0.200 C3 #9 0.200 C4 #10 0.575 C5 #11 0.659 C6 #12 0.575 C7 #13 0.659 H1 #14 0.500 H2 #15 0.150 H3 #16 0.150 H4 #17 0.150 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000 H8 #21 0.000 H9 #22 0.500 # fchar O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 O4 #4 0.000 N1 #5 0.500 N2 #6 0.500 C1 #7 0.000 C2 #8 0.000 C3 #9 0.000 C4 #10 0.000 C5 #11 0.000 C6 #12 0.000 C7 #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000 H4 #17 0.000 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000 H8 #21 0.000 H9 #22 0.000 model GEYWOW RING 1 HAS 2 SUBRINGS SUBRING 1 has 4 PI electrons SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC EXOCYCLIC MULT BOND 10 15 EXOCYCLIC MULT BOND 11 12 SUBRING 1 ALSO RECOGNIZED AS AROMATIC # ty O1 #1 32 O2 #2 32 O3 #3 7 O4 #4 6 N1 #5 69 N2 #6 69 N3 #7 10 C1 #8 37 C2 #9 37 C3 #10 37 C4 #11 37 C5 #12 37 C6 #13 37 C7 #14 37 C8 #15 37 C9 #16 3 C10 #17 1 C11 #18 1 C12 #19 1 H1 #20 21 H2 #21 28 H3 #22 5 H4 #23 5 H5 #24 5 H6 #25 5 H7 #26 5 H8 #27 5 H9 #28 5 H10 #29 5 H11 #30 5 H12 #31 5 H13 #32 5 # symb O1 #1 OXN O2 #2 OXN O3 #3 O=CN O4 #4 OR N1 #5 NPOX N2 #6 NPOX N3 #7 NC=O C1 #8 CB C2 #9 CB C3 #10 CB C4 #11 CB C5 #12 CB C6 #13 CB C7 #14 CB C8 #15 CB C9 #16 C=ON C10 #17 CR C11 #18 CR C12 #19 CR H1 #20 HOR H2 #21 HNCO H3 #22 HC H4 #23 HC H5 #24 HC H6 #25 HC H7 #26 HC H8 #27 HC H9 #28 HC H10 #29 HC H11 #30 HC H12 #31 HC H13 #32 HC # char O1 #1 -0.750 O2 #2 -0.750 O3 #3 -0.570 O4 #4 -0.680 N1 #5 0.571 N2 #6 0.571 N3 #7 -0.730 C1 #8 0.176 C2 #9 -0.054 C3 #10 0.089 C4 #11 0.089 C5 #12 -0.150 C6 #13 -0.150 C7 #14 -0.150 C8 #15 -0.150 C9 #16 0.544 C10 #17 0.300 C11 #18 0.280 C12 #19 0.143 H1 #20 0.400 H2 #21 0.370 H3 #22 0.150 H4 #23 0.150 H5 #24 0.150 H6 #25 0.150 H7 #26 0.000 H8 #27 0.000 H9 #28 0.000 H10 #29 0.000 H11 #30 0.000 H12 #31 0.000 H13 #32 0.000 # fchar O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 O4 #4 0.000 N1 #5 0.000 N2 #6 0.000 N3 #7 0.000 C1 #8 0.000 C2 #9 0.000 C3 #10 0.000 C4 #11 0.000 C5 #12 0.000 C6 #13 0.000 C7 #14 0.000 C8 #15 0.000 C9 #16 0.000 C10 #17 0.000 C11 #18 0.000 C12 #19 0.000 H1 #20 0.000 H2 #21 0.000 H3 #22 0.000 H4 #23 0.000 H5 #24 0.000 H6 #25 0.000 H7 #26 0.000 H8 #27 0.000 H9 #28 0.000 H10 #29 0.000 H11 #30 0.000 H12 #31 0.000 H13 #32 0.000 model GICTIV01 RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 4 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS PI PAIR ON SP2-N 15 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty C1 #1 63 C2 #2 64 N1 #3 65 N2 #4 39 N3 #5 66 N4 #6 9 N5 #7 45 O1 #8 32 O2 #9 32 H1 #10 5 N4B #11 9 C2B #12 64 N1B #13 65 N3B #14 66 N2B #15 39 C1B #16 63 N5B #17 45 H1B #18 5 O1B #19 32 O2B #20 32 # symb C1 #1 C5A C2 #2 C5B N1 #3 N5A N2 #4 NPYL N3 #5 N5B N4 #6 N=N N5 #7 NO2 O1 #8 O2N O2 #9 O2N H1 #10 HC N4B #11 N=N C2B #12 C5B N1B #13 N5A N3B #14 N5B N2B #15 NPYL C1B #16 C5A N5B #17 NO2 H1B #18 HC O1B #19 O2N O2B #20 O2N # char C1 #1 0.037 C2 #2 0.641 N1 #3 -0.707 N2 #4 0.726 N3 #5 -0.565 N4 #6 -0.125 N5 #7 0.884 O1 #8 -0.520 O2 #9 -0.520 H1 #10 0.150 N4B #11 -0.125 C2B #12 0.641 N1B #13 -0.707 N3B #14 -0.565 N2B #15 0.726 C1B #16 0.037 N5B #17 0.884 H1B #18 0.150 O1B #19 -0.520 O2B #20 -0.520 # fchar C1 #1 0.000 C2 #2 0.000 N1 #3 0.000 N2 #4 0.000 N3 #5 0.000 N4 #6 0.000 N5 #7 0.000 O1 #8 0.000 O2 #9 0.000 H1 #10 0.000 N4B #11 0.000 C2B #12 0.000 N1B #13 0.000 N3B #14 0.000 N2B #15 0.000 C1B #16 0.000 N5B #17 0.000 H1B #18 0.000 O1B #19 0.000 O2B #20 0.000 model GIDJUY RING 1 HAS 2 SUBRINGS SUBRING 1 has 0 PI electrons PI PAIR ON O OR S 7 SUBRING 2 has 2 PI electrons # ty BR1 #1 13 C1 #2 1 C2 #3 1 C3 #4 1 C4 #5 1 C5 #6 1 O1 #7 6 C6 #8 3 O2 #9 7 C7 #10 1 O3 #11 7 C8 #12 3 O4 #13 6 C9 #14 1 C10 #15 4 N1 #16 42 H1 #17 5 H2 #18 5 H3 #19 5 H4 #20 5 H5 #21 5 H6 #22 5 H7 #23 5 H8 #24 5 H9 #25 5 H10 #26 5 # symb BR1 #1 BR C1 #2 CR C2 #3 CR C3 #4 CR C4 #5 CR C5 #6 CR O1 #7 OC=O C6 #8 COO O2 #9 O=CO C7 #10 CR O3 #11 O=CO C8 #12 COO O4 #13 OC=O C9 #14 CR C10 #15 CSP N1 #16 NSP H1 #17 HC H2 #18 HC H3 #19 HC H4 #20 HC H5 #21 HC H6 #22 HC H7 #23 HC H8 #24 HC H9 #25 HC H10 #26 HC # char BR1 #1 -0.230 C1 #2 0.122 C2 #3 0.000 C3 #4 0.000 C4 #5 0.430 C5 #6 0.280 O1 #7 -0.430 C6 #8 0.659 O2 #9 -0.570 C7 #10 0.000 O3 #11 -0.570 C8 #12 0.659 O4 #13 -0.430 C9 #14 0.280 C10 #15 0.357 N1 #16 -0.557 H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000 H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 H10 #26 0.000 # fchar BR1 #1 0.000 C1 #2 0.000 C2 #3 0.000 C3 #4 0.000 C4 #5 0.000 C5 #6 0.000 O1 #7 0.000 C6 #8 0.000 O2 #9 0.000 C7 #10 0.000 O3 #11 0.000 C8 #12 0.000 O4 #13 0.000 C9 #14 0.000 C10 #15 0.000 N1 #16 0.000 H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000 H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 H10 #26 0.000 model GIDMEL RING 1 HAS 2 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 2 IS AROMATIC RING 1 HAS 2 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 2 IS AROMATIC # ty N1 #1 58 C1 #2 37 N2 #3 40 N3 #4 38 C2 #5 37 N4 #6 40 C3 #7 37 C4 #8 37 C5 #9 37 N5 #10 9 N6 #11 53 N7 #12 47 C6 #13 37 C7 #14 37 C8 #15 37 H1 #16 36 H2 #17 28 H3 #18 28 H4 #19 28 H5 #20 28 H6 #21 5 H7 #22 5 H8 #23 5 # symb N1 #1 NPD+ C1 #2 CB N2 #3 NC=N N3 #4 NPYD C2 #5 CB N4 #6 NC=N C3 #7 CB C4 #8 CB C5 #9 CB N5 #10 N=N N6 #11 =N= N7 #12 NAZT C6 #13 CB C7 #14 CB C8 #15 CB H1 #16 HPD+ H2 #17 HNCN H3 #18 HNCN H4 #19 HNCN H5 #20 HNCN H6 #21 HC H7 #22 HC H8 #23 HC # char N1 #1 -0.179 C1 #2 0.771 N2 #3 -0.900 N3 #4 -0.620 C2 #5 0.410 N4 #6 -0.900 C3 #7 0.000 C4 #8 -0.150 C5 #9 0.179 N5 #10 -0.497 N6 #11 0.688 N7 #12 -0.370 C6 #13 -0.150 C7 #14 -0.150 C8 #15 0.361 H1 #16 0.457 H2 #17 0.400 H3 #18 0.400 H4 #19 0.400 H5 #20 0.400 H6 #21 0.150 H7 #22 0.150 H8 #23 0.150 # fchar N1 #1 1.000 C1 #2 0.000 N2 #3 0.000 N3 #4 0.000 C2 #5 0.000 N4 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 N5 #10 0.000 N6 #11 0.000 N7 #12 0.000 C6 #13 0.000 C7 #14 0.000 C8 #15 0.000 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 model GIDTIW RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 7 SUBRING 1 has 6 PI electrons RING 2 HAS 1 SUBRINGS PI PAIR ON O OR S 5 SUBRING 1 has 2 PI electrons # ty O1 #1 7 O2 #2 7 O3 #3 7 O4 #4 6 O5 #5 6 O6 #6 6 N1 #7 10 N2 #8 9 N3 #9 10 N4 #10 10 N5 #11 10 C1 #12 3 C2 #13 3 C3 #14 2 C4 #15 2 C5 #16 3 C6 #17 3 C7 #18 1 C8 #19 1 C9 #20 1 C10 #21 1 C11 #22 1 H1 #23 21 H2 #24 21 H3 #25 28 H4 #26 28 H5 #27 28 H6 #28 28 H7 #29 5 H8 #30 5 H9 #31 5 H10 #32 5 H11 #33 5 H12 #34 5 H13 #35 5 H14 #36 5 H15 #37 5 # symb O1 #1 O=CN O2 #2 O=CN O3 #3 O=CN O4 #4 OR O5 #5 OR O6 #6 OR N1 #7 NC=O N2 #8 N=C N3 #9 NC=O N4 #10 NC=O N5 #11 NC=O C1 #12 CONN C2 #13 C=N C3 #14 C=C C4 #15 C=C C5 #16 CONN C6 #17 CONN C7 #18 CR C8 #19 CR C9 #20 CR C10 #21 CR C11 #22 CR H1 #23 HOR H2 #24 HOR H3 #25 HNCO H4 #26 HNCO H5 #27 HNCO H6 #28 HNCO H7 #29 HC H8 #30 HC H9 #31 HC H10 #32 HC H11 #33 HC H12 #34 HC H13 #35 HC H14 #36 HC H15 #37 HC # char O1 #1 -0.570 O2 #2 -0.570 O3 #3 -0.570 O4 #4 -0.680 O5 #5 -0.560 O6 #6 -0.680 N1 #7 -0.469 N2 #8 -0.661 N3 #9 -0.490 N4 #10 -0.490 N5 #11 -0.800 C1 #12 0.841 C2 #13 0.496 C3 #14 -0.136 C4 #15 -0.041 C5 #16 0.690 C6 #17 0.690 C7 #18 0.580 C8 #19 0.000 C9 #20 0.280 C10 #21 0.280 C11 #22 0.280 H1 #23 0.400 H2 #24 0.400 H3 #25 0.370 H4 #26 0.370 H5 #27 0.370 H6 #28 0.370 H7 #29 0.150 H8 #30 0.150 H9 #31 0.000 H10 #32 0.000 H11 #33 0.000 H12 #34 0.000 H13 #35 0.000 H14 #36 0.000 H15 #37 0.000 # fchar O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 O4 #4 0.000 O5 #5 0.000 O6 #6 0.000 N1 #7 0.000 N2 #8 0.000 N3 #9 0.000 N4 #10 0.000 N5 #11 0.000 C1 #12 0.000 C2 #13 0.000 C3 #14 0.000 C4 #15 0.000 C5 #16 0.000 C6 #17 0.000 C7 #18 0.000 C8 #19 0.000 C9 #20 0.000 C10 #21 0.000 C11 #22 0.000 H1 #23 0.000 H2 #24 0.000 H3 #25 0.000 H4 #26 0.000 H5 #27 0.000 H6 #28 0.000 H7 #29 0.000 H8 #30 0.000 H9 #31 0.000 H10 #32 0.000 H11 #33 0.000 H12 #34 0.000 H13 #35 0.000 H14 #36 0.000 H15 #37 0.000 model GIFRAO RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty N3 #1 40 C14 #2 37 C15 #3 37 C16 #4 37 C17 #5 37 C18 #6 37 C19 #7 37 S1 #8 18 O1 #9 32 O2 #10 32 N4 #11 62 C20 #12 37 N5 #13 38 C21 #14 37 C22 #15 37 C23 #16 37 N6 #17 38 C24 #18 1 C25 #19 1 H12 #20 28 H13 #21 28 H14 #22 5 H15 #23 5 H16 #24 5 H17 #25 5 H18 #26 5 H19 #27 5 H20 #28 5 H21 #29 5 H22 #30 5 H23 #31 5 H24 #32 5 # symb N3 #1 NC=C C14 #2 CB C15 #3 CB C16 #4 CB C17 #5 CB C18 #6 CB C19 #7 CB S1 #8 SO2N O1 #9 O2S O2 #10 O2S N4 #11 NM C20 #12 CB N5 #13 NPYD C21 #14 CB C22 #15 CB C23 #16 CB N6 #17 NPYD C24 #18 CR C25 #19 CR H12 #20 HNCC H13 #21 HNCC H14 #22 HC H15 #23 HC H16 #24 HC H17 #25 HC H18 #26 HC H19 #27 HC H20 #28 HC H21 #29 HC H22 #30 HC H23 #31 HC H24 #32 HC # char N3 #1 -0.900 C14 #2 0.100 C15 #3 -0.150 C16 #4 -0.150 C17 #5 -0.009 C18 #6 -0.150 C19 #7 -0.150 S1 #8 0.849 O1 #9 -0.650 O2 #10 -0.650 N4 #11 -0.288 C20 #12 0.368 N5 #13 -0.620 C21 #14 0.167 C22 #15 -0.150 C23 #16 0.167 N6 #17 -0.620 C24 #18 0.143 C25 #19 0.143 H12 #20 0.400 H13 #21 0.400 H14 #22 0.150 H15 #23 0.150 H16 #24 0.150 H17 #25 0.150 H18 #26 0.150 H19 #27 0.000 H20 #28 0.000 H21 #29 0.000 H22 #30 0.000 H23 #31 0.000 H24 #32 0.000 # fchar N3 #1 0.000 C14 #2 0.000 C15 #3 0.000 C16 #4 0.000 C17 #5 0.000 C18 #6 0.000 C19 #7 0.000 S1 #8 0.000 O1 #9 0.000 O2 #10 0.000 N4 #11 -1.000 C20 #12 0.000 N5 #13 0.000 C21 #14 0.000 C22 #15 0.000 C23 #16 0.000 N6 #17 0.000 C24 #18 0.000 C25 #19 0.000 H12 #20 0.000 H13 #21 0.000 H14 #22 0.000 H15 #23 0.000 H16 #24 0.000 H17 #25 0.000 H18 #26 0.000 H19 #27 0.000 H20 #28 0.000 H21 #29 0.000 H22 #30 0.000 H23 #31 0.000 H24 #32 0.000 model GIGCEE RING 1 HAS 4 SUBRINGS PI PAIR ON SP2-N 12 SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 12 SUBRING 2 has 6 PI electrons SUBRING 3 has 6 PI electrons SUBRING 4 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 3 IS AROMATIC SUBRING 4 IS AROMATIC # ty C1 #1 63 C2 #2 64 C3 #3 64 C4 #4 3 N1 #5 9 C5 #6 37 C6 #7 37 N2 #8 38 C7 #9 37 C8 #10 37 C9 #11 37 N3 #12 39 C10 #13 63 C11 #14 37 C12 #15 37 C13 #16 37 C14 #17 37 H1 #18 5 H2 #19 5 H3 #20 5 H4 #21 5 H5 #22 5 H6 #23 5 H7 #24 5 H8 #25 5 H9 #26 5 # symb C1 #1 C5A C2 #2 C5B C3 #3 C5B C4 #4 C=N N1 #5 N=C C5 #6 CB C6 #7 CB N2 #8 NPYD C7 #9 CB C8 #10 CB C9 #11 CB N3 #12 NPYL C10 #13 C5A C11 #14 CB C12 #15 CB C13 #16 CB C14 #17 CB H1 #18 HC H2 #19 HC H3 #20 HC H4 #21 HC H5 #22 HC H6 #23 HC H7 #24 HC H8 #25 HC H9 #26 HC # char C1 #1 -0.302 C2 #2 -0.150 C3 #3 -0.150 C4 #4 0.475 N1 #5 -0.629 C5 #6 -0.150 C6 #7 -0.150 N2 #8 -0.620 C7 #9 0.160 C8 #10 -0.150 C9 #11 -0.150 N3 #12 0.326 C10 #13 -0.237 C11 #14 0.179 C12 #15 0.310 C13 #16 0.000 C14 #17 -0.023 H1 #18 0.150 H2 #19 0.150 H3 #20 0.150 H4 #21 0.060 H5 #22 0.150 H6 #23 0.150 H7 #24 0.150 H8 #25 0.150 H9 #26 0.150 # fchar C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 N1 #5 0.000 C5 #6 0.000 C6 #7 0.000 N2 #8 0.000 C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 N3 #12 0.000 C10 #13 0.000 C11 #14 0.000 C12 #15 0.000 C13 #16 0.000 C14 #17 0.000 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000 H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000 H8 #25 0.000 H9 #26 0.000 model GIGMUE RING 1 HAS 2 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty S1 #1 44 S2 #2 15 S3 #3 15 S4 #4 15 C1 #5 63 C2 #6 64 C3 #7 64 C4 #8 63 C5 #9 1 C6 #10 1 C7 #11 1 C8 #12 1 C9 #13 1 C10 #14 1 H1 #15 5 H2 #16 5 H3 #17 5 H4 #18 5 H5 #19 5 H6 #20 5 H7 #21 5 H8 #22 5 H9 #23 5 H10 #24 5 H11 #25 5 H12 #26 5 H13 #27 5 H14 #28 5 # symb S1 #1 STHI S2 #2 S S3 #3 S S4 #4 S C1 #5 C5A C2 #6 C5B C3 #7 C5B C4 #8 C5A C5 #9 CR C6 #10 CR C7 #11 CR C8 #12 CR C9 #13 CR C10 #14 CR H1 #15 HC H2 #16 HC H3 #17 HC H4 #18 HC H5 #19 HC H6 #20 HC H7 #21 HC H8 #22 HC H9 #23 HC H10 #24 HC H11 #25 HC H12 #26 HC H13 #27 HC H14 #28 HC # char S1 #1 -0.080 S2 #2 -0.460 S3 #3 -0.460 S4 #4 -0.460 C1 #5 -0.140 C2 #6 -0.150 C3 #7 -0.150 C4 #8 -0.140 C5 #9 0.410 C6 #10 0.230 C7 #11 0.230 C8 #12 0.230 C9 #13 0.230 C10 #14 0.410 H1 #15 0.150 H2 #16 0.150 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 H9 #23 0.000 H10 #24 0.000 H11 #25 0.000 H12 #26 0.000 H13 #27 0.000 H14 #28 0.000 # fchar S1 #1 0.000 S2 #2 0.000 S3 #3 0.000 S4 #4 0.000 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000 C9 #13 0.000 C10 #14 0.000 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 H9 #23 0.000 H10 #24 0.000 H11 #25 0.000 H12 #26 0.000 H13 #27 0.000 H14 #28 0.000 model GIHZEC RING 1 HAS 3 SUBRINGS SUBRING 1 IS A 4-MEMBERED RING SUBRING 2 IS A 3-MEMBERED RING SUBRING 3 IS A 3-MEMBERED RING # ty O1 #1 7 O2 #2 7 O3 #3 6 O4 #4 7 O5 #5 6 C1 #6 22 C2 #7 22 C3 #8 22 C4 #9 22 C5 #10 3 C6 #11 3 C7 #12 1 C8 #13 3 C9 #14 1 H1 #15 5 H2 #16 5 H3 #17 5 H4 #18 5 H5 #19 5 H6 #20 5 H7 #21 5 H8 #22 5 # symb O1 #1 O=CR O2 #2 O=CO O3 #3 OC=O O4 #4 O=CO O5 #5 OC=O C1 #6 CR3R C2 #7 CR3R C3 #8 CR3R C4 #9 CR3R C5 #10 C=OR C6 #11 COO C7 #12 CR C8 #13 COO C9 #14 CR H1 #15 HC H2 #16 HC H3 #17 HC H4 #18 HC H5 #19 HC H6 #20 HC H7 #21 HC H8 #22 HC # char O1 #1 -0.570 O2 #2 -0.570 O3 #3 -0.430 O4 #4 -0.570 O5 #5 -0.430 C1 #6 0.000 C2 #7 0.000 C3 #8 -0.100 C4 #9 -0.100 C5 #10 0.570 C6 #11 0.720 C7 #12 0.280 C8 #13 0.720 C9 #14 0.280 H1 #15 0.100 H2 #16 0.100 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 # fchar O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 O4 #4 0.000 O5 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000 C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 C7 #12 0.000 C8 #13 0.000 C9 #14 0.000 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 model GIJMOB01 RING 1 HAS 2 SUBRINGS PI PAIR ON DICOORD N 3 SUBRING 1 has 2 PI electrons SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC EXOCYCLIC MULT BOND 6 7 EXOCYCLIC MULT BOND 12 11 # ty S1 #1 18 O1 #2 32 N1 #3 62 C1 #4 3 O2 #5 7 C2 #6 37 C3 #7 37 O3 #8 6 C4 #9 37 C5 #10 37 C6 #11 37 C7 #12 37 O1G #13 32 H1 #14 29 H2 #15 5 H3 #16 5 H4 #17 5 # symb S1 #1 SO2N O1 #2 O2S N1 #3 NM C1 #4 C=ON O2 #5 O=CN C2 #6 CB C3 #7 CB O3 #8 OC=C C4 #9 CB C5 #10 CB C6 #11 CB C7 #12 CB O1G #13 O2S H1 #14 HOCC H2 #15 HC H3 #16 HC H4 #17 HC # char S1 #1 0.849 O1 #2 -0.650 N1 #3 -0.320 C1 #4 0.264 O2 #5 -0.570 C2 #6 0.086 C3 #7 0.083 O3 #8 -0.532 C4 #9 -0.150 C5 #10 -0.150 C6 #11 -0.150 C7 #12 -0.009 O1G #13 -0.650 H1 #14 0.450 H2 #15 0.150 H3 #16 0.150 H4 #17 0.150 # fchar S1 #1 0.000 O1 #2 0.000 N1 #3 -1.000 C1 #4 0.000 O2 #5 0.000 C2 #6 0.000 C3 #7 0.000 O3 #8 0.000 C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 C7 #12 0.000 O1G #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000 H4 #17 0.000 model GIKJIT RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 5 SUBRING 1 has 4 PI electrons PI PAIR ON SP2-N 5 SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC EXOCYCLIC MULT BOND 10 9 # ty C1 #1 2 C2 #2 2 C3 #3 3 O1 #4 7 N1 #5 39 C4 #6 63 C5 #7 64 BR1 #8 13 C6 #9 64 C7 #10 63 H1 #11 5 H2 #12 5 H3 #13 5 H4 #14 5 # symb C1 #1 C=C C2 #2 C=C C3 #3 C=ON O1 #4 O=CN N1 #5 NPYL C4 #6 C5A C5 #7 C5B BR1 #8 BR C6 #9 C5B C7 #10 C5A H1 #11 HC H2 #12 HC H3 #13 HC H4 #14 HC # char C1 #1 -0.105 C2 #2 -0.136 C3 #3 0.565 O1 #4 -0.570 N1 #5 0.294 C4 #6 -0.302 C5 #7 0.057 BR1 #8 -0.057 C6 #9 -0.150 C7 #10 -0.197 H1 #11 0.150 H2 #12 0.150 H3 #13 0.150 H4 #14 0.150 # fchar C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 O1 #4 0.000 N1 #5 0.000 C4 #6 0.000 C5 #7 0.000 BR1 #8 0.000 C6 #9 0.000 C7 #10 0.000 H1 #11 0.000 H2 #12 0.000 H3 #13 0.000 H4 #14 0.000 model GIKNOD RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty S1 #1 15 C1 #2 1 C2 #3 1 N1 #4 34 C3 #5 1 C4 #6 41 O1 #7 32 O2 #8 32 C5 #9 37 C6 #10 37 C7 #11 37 C8 #12 37 C9 #13 37 C10 #14 37 H1 #15 5 H2 #16 5 H3 #17 36 H4 #18 36 H5 #19 36 H6 #20 5 H7 #21 5 H8 #22 5 H9 #23 5 H10 #24 5 H11 #25 5 H12 #26 5 H13 #27 5 # symb S1 #1 S C1 #2 CR C2 #3 CR N1 #4 NR+ C3 #5 CR C4 #6 CO2M O1 #7 O2CM O2 #8 O2CM C5 #9 CB C6 #10 CB C7 #11 CB C8 #12 CB C9 #13 CB C10 #14 CB H1 #15 HC H2 #16 HC H3 #17 HNR+ H4 #18 HNR+ H5 #19 HNR+ H6 #20 HC H7 #21 HC H8 #22 HC H9 #23 HC H10 #24 HC H11 #25 HC H12 #26 HC H13 #27 HC # char S1 #1 -0.332 C1 #2 0.124 C2 #3 0.503 N1 #4 -0.853 C3 #5 0.000 C4 #6 0.906 O1 #7 -0.900 O2 #8 -0.900 C5 #9 0.102 C6 #10 -0.150 C7 #11 -0.150 C8 #12 -0.150 C9 #13 -0.150 C10 #14 -0.150 H1 #15 0.000 H2 #16 0.000 H3 #17 0.450 H4 #18 0.450 H5 #19 0.450 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 H9 #23 0.150 H10 #24 0.150 H11 #25 0.150 H12 #26 0.150 H13 #27 0.150 # fchar S1 #1 0.000 C1 #2 0.000 C2 #3 0.000 N1 #4 1.000 C3 #5 0.000 C4 #6 0.000 O1 #7 -0.500 O2 #8 -0.500 C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000 C9 #13 0.000 C10 #14 0.000 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 H9 #23 0.000 H10 #24 0.000 H11 #25 0.000 H12 #26 0.000 H13 #27 0.000 model GIKTUP RING 1 HAS 2 SUBRINGS PI PAIR ON O OR S 11 PI PAIR ON O OR S 9 SUBRING 1 has 6 PI electrons PI PAIR ON O OR S 10 PI PAIR ON O OR S 11 SUBRING 2 has 6 PI electrons # ty C1 #1 1 C2 #2 2 C3 #3 2 C4 #4 1 C5 #5 2 C6 #6 2 C7 #7 3 C8 #8 3 O1 #9 6 O2 #10 6 O3 #11 6 O4 #12 7 O5 #13 7 H1 #14 5 H2 #15 5 H3 #16 5 H4 #17 5 H5 #18 5 H6 #19 5 # symb C1 #1 CR C2 #2 C=C C3 #3 C=C C4 #4 CR C5 #5 C=C C6 #6 C=C C7 #7 C=OR C8 #8 C=OR O1 #9 OC=C O2 #10 OC=C O3 #11 OR O4 #12 O=CR O5 #13 O=CR H1 #14 HC H2 #15 HC H3 #16 HC H4 #17 HC H5 #18 HC H6 #19 HC # char C1 #1 0.698 C2 #2 -0.073 C3 #3 -0.124 C4 #4 0.698 C5 #5 -0.073 C6 #6 -0.124 C7 #7 0.496 C8 #8 0.496 O1 #9 -0.357 O2 #10 -0.357 O3 #11 -0.560 O4 #12 -0.570 O5 #13 -0.570 H1 #14 0.000 H2 #15 0.150 H3 #16 0.000 H4 #17 0.150 H5 #18 0.060 H6 #19 0.060 # fchar C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 O1 #9 0.000 O2 #10 0.000 O3 #11 0.000 O4 #12 0.000 O5 #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000 H4 #17 0.000 H5 #18 0.000 H6 #19 0.000 model GIMJIV RING 1 HAS 4 SUBRINGS SUBRING 1 has 2 PI electrons SUBRING 2 has 0 PI electrons SUBRING 3 has 0 PI electrons SUBRING 4 has 0 PI electrons # ty CL1 #1 12 CL3 #2 12 CL4 #3 12 CL11 #4 12 N1 #5 9 C1 #6 1 C3 #7 3 C4 #8 1 C5 #9 1 C6 #10 1 C7 #11 1 C8 #12 1 C9 #13 1 C10 #14 1 C11 #15 1 C12 #16 1 H5 #17 5 H6 #18 5 H71 #19 5 H72 #20 5 H81 #21 5 H82 #22 5 H9 #23 5 H10 #24 5 H11 #25 5 H121 #26 5 H122 #27 5 # symb CL1 #1 CL CL3 #2 CL CL4 #3 CL CL11 #4 CL N1 #5 N=C C1 #6 CR C3 #7 C=N C4 #8 CR C5 #9 CR C6 #10 CR C7 #11 CR C8 #12 CR C9 #13 CR C10 #14 CR C11 #15 CR C12 #16 CR H5 #17 HC H6 #18 HC H71 #19 HC H72 #20 HC H81 #21 HC H82 #22 HC H9 #23 HC H10 #24 HC H11 #25 HC H121 #26 HC H122 #27 HC # char CL1 #1 -0.290 CL3 #2 -0.209 CL4 #3 -0.290 CL11 #4 -0.290 N1 #5 -0.696 C1 #6 0.536 C3 #7 0.598 C4 #8 0.351 C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000 C9 #13 0.000 C10 #14 0.000 C11 #15 0.290 C12 #16 0.000 H5 #17 0.000 H6 #18 0.000 H71 #19 0.000 H72 #20 0.000 H81 #21 0.000 H82 #22 0.000 H9 #23 0.000 H10 #24 0.000 H11 #25 0.000 H121 #26 0.000 H122 #27 0.000 # fchar CL1 #1 0.000 CL3 #2 0.000 CL4 #3 0.000 CL11 #4 0.000 N1 #5 0.000 C1 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000 C9 #13 0.000 C10 #14 0.000 C11 #15 0.000 C12 #16 0.000 H5 #17 0.000 H6 #18 0.000 H71 #19 0.000 H72 #20 0.000 H81 #21 0.000 H82 #22 0.000 H9 #23 0.000 H10 #24 0.000 H11 #25 0.000 H121 #26 0.000 H122 #27 0.000 model GINMUL RING 1 HAS 2 SUBRINGS PI PAIR ON O OR S 1 PI PAIR ON SP2-N 6 SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 6 SUBRING 2 has 6 PI electrons # ty S1 #1 15 O1 #2 7 O2 #3 7 O3 #4 6 N1 #5 9 N2 #6 40 C1 #7 2 C2 #8 2 C3 #9 3 C4 #10 3 C5 #11 2 C6 #12 2 C7 #13 1 C8 #14 3 C9 #15 1 H1 #16 5 H2 #17 5 H3 #18 5 H4 #19 5 H5 #20 5 H6 #21 5 H7 #22 5 H8 #23 5 # symb S1 #1 S O1 #2 O=CN O2 #3 O=CO O3 #4 OC=O N1 #5 N=C N2 #6 NC=N C1 #7 C=C C2 #8 C=C C3 #9 C=ON C4 #10 C=N C5 #11 C=C C6 #12 C=C C7 #13 CR C8 #14 COO C9 #15 CR H1 #16 HC H2 #17 HC H3 #18 HC H4 #19 HC H5 #20 HC H6 #21 HC H7 #22 HC H8 #23 HC # char S1 #1 -0.242 O1 #2 -0.570 O2 #3 -0.570 O3 #4 -0.430 N1 #5 -0.661 N2 #6 -0.250 C1 #7 -0.038 C2 #8 -0.136 C3 #9 0.767 C4 #10 0.641 C5 #11 -0.049 C6 #12 -0.050 C7 #13 0.199 C8 #14 0.659 C9 #15 0.280 H1 #16 0.150 H2 #17 0.150 H3 #18 0.150 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 # fchar S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 O3 #4 0.000 N1 #5 0.000 N2 #6 0.000 C1 #7 0.000 C2 #8 0.000 C3 #9 0.000 C4 #10 0.000 C5 #11 0.000 C6 #12 0.000 C7 #13 0.000 C8 #14 0.000 C9 #15 0.000 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 model GIPHES RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty O1 #1 32 O2 #2 32 O3 #3 7 O4 #4 6 C1 #5 41 C2 #6 1 C3 #7 3 C4 #8 1 C5 #9 37 C6 #10 37 C7 #11 37 C8 #12 37 C9 #13 37 C10 #14 37 H1 #15 5 H2 #16 5 H3 #17 5 H4 #18 5 H5 #19 5 H6 #20 5 H7 #21 5 H8 #22 5 H9 #23 24 # symb O1 #1 O2CM O2 #2 O2CM O3 #3 O=CO O4 #4 OC=O C1 #5 CO2M C2 #6 CR C3 #7 COO C4 #8 CR C5 #9 CB C6 #10 CB C7 #11 CB C8 #12 CB C9 #13 CB C10 #14 CB H1 #15 HC H2 #16 HC H3 #17 HC H4 #18 HC H5 #19 HC H6 #20 HC H7 #21 HC H8 #22 HC H9 #23 HOCO # char O1 #1 -0.900 O2 #2 -0.900 O3 #3 -0.570 O4 #4 -0.650 C1 #5 0.906 C2 #6 -0.045 C3 #7 0.659 C4 #8 0.143 C5 #9 -0.143 C6 #10 -0.150 C7 #11 -0.150 C8 #12 -0.150 C9 #13 -0.150 C10 #14 -0.150 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.150 H5 #19 0.150 H6 #20 0.150 H7 #21 0.150 H8 #22 0.150 H9 #23 0.500 # fchar O1 #1 -0.500 O2 #2 -0.500 O3 #3 0.000 O4 #4 0.000 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000 C9 #13 0.000 C10 #14 0.000 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 H9 #23 0.000 model GIRDOA01 RING 1 HAS 3 SUBRINGS SUBRING 2 IS A 4-MEMBERED RING PI PAIR ON SP2-N 2 SUBRING 1 has 2 PI electrons PI PAIR ON SP2-N 20 SUBRING 3 has 2 PI electrons # ty P1 #1 26 N1 #2 8 C1 #3 20 C2 #4 1 C3 #5 1 C4 #6 1 C5 #7 1 H1 #8 5 H2 #9 5 H3 #10 5 H4 #11 5 H5 #12 5 H6 #13 5 H7 #14 5 H8 #15 5 H9 #16 5 H10 #17 5 C1B #18 20 P1B #19 26 N1B #20 8 C4B #21 1 C3B #22 1 C2B #23 1 C5B #24 1 H5B #25 5 H6B #26 5 H7B #27 5 H3B #28 5 H4B #29 5 H1B #30 5 H2B #31 5 H8B #32 5 H9B #33 5 H10B #34 5 # symb P1 #1 P N1 #2 NR C1 #3 CR4R C2 #4 CR C3 #5 CR C4 #6 CR C5 #7 CR H1 #8 HC H2 #9 HC H3 #10 HC H4 #11 HC H5 #12 HC H6 #13 HC H7 #14 HC H8 #15 HC H9 #16 HC H10 #17 HC C1B #18 CR4R P1B #19 P N1B #20 NR C4B #21 CR C3B #22 CR C2B #23 CR C5B #24 CR H5B #25 HC H6B #26 HC H7B #27 HC H3B #28 HC H4B #29 HC H1B #30 HC H2B #31 HC H8B #32 HC H9B #33 HC H10B #34 HC # char P1 #1 -0.413 N1 #2 -0.750 C1 #3 0.456 C2 #4 0.270 C3 #5 0.167 C4 #6 0.000 C5 #7 0.270 H1 #8 0.000 H2 #9 0.000 H3 #10 0.000 H4 #11 0.000 H5 #12 0.000 H6 #13 0.000 H7 #14 0.000 H8 #15 0.000 H9 #16 0.000 H10 #17 0.000 C1B #18 0.456 P1B #19 -0.413 N1B #20 -0.750 C4B #21 0.000 C3B #22 0.167 C2B #23 0.270 C5B #24 0.270 H5B #25 0.000 H6B #26 0.000 H7B #27 0.000 H3B #28 0.000 H4B #29 0.000 H1B #30 0.000 H2B #31 0.000 H8B #32 0.000 H9B #33 0.000 H10B #34 0.000 # fchar P1 #1 0.000 N1 #2 0.000 C1 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 H1 #8 0.000 H2 #9 0.000 H3 #10 0.000 H4 #11 0.000 H5 #12 0.000 H6 #13 0.000 H7 #14 0.000 H8 #15 0.000 H9 #16 0.000 H10 #17 0.000 C1B #18 0.000 P1B #19 0.000 N1B #20 0.000 C4B #21 0.000 C3B #22 0.000 C2B #23 0.000 C5B #24 0.000 H5B #25 0.000 H6B #26 0.000 H7B #27 0.000 H3B #28 0.000 H4B #29 0.000 H1B #30 0.000 H2B #31 0.000 H8B #32 0.000 H9B #33 0.000 H10B #34 0.000 model GOHVUU RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 1 PI PAIR ON SP2-N 5 PI PAIR ON SP2-N 3 SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 1 PI PAIR ON SP2-N 5 PI PAIR ON SP2-N 7 SUBRING 2 has 6 PI electrons # ty N1 #1 10 C1 #2 3 N2 #3 10 C2 #4 3 N3 #5 10 C3 #6 3 N4 #7 10 C4 #8 3 O1 #9 7 O2 #10 7 O3 #11 7 O4 #12 7 H1 #13 28 H2 #14 28 # symb N1 #1 NC=O C1 #2 CONN N2 #3 NC=O C2 #4 CONN N3 #5 NC=O C3 #6 CONN N4 #7 NC=O C4 #8 CONN O1 #9 O=CN O2 #10 O=CN O3 #11 O=CN O4 #12 O=CN H1 #13 HNCO H2 #14 HNCO # char N1 #1 -0.120 C1 #2 0.690 N2 #3 -0.490 C2 #4 0.690 N3 #5 -0.120 C3 #6 0.690 N4 #7 -0.490 C4 #8 0.690 O1 #9 -0.570 O2 #10 -0.570 O3 #11 -0.570 O4 #12 -0.570 H1 #13 0.370 H2 #14 0.370 # fchar N1 #1 0.000 C1 #2 0.000 N2 #3 0.000 C2 #4 0.000 N3 #5 0.000 C3 #6 0.000 N4 #7 0.000 C4 #8 0.000 O1 #9 0.000 O2 #10 0.000 O3 #11 0.000 O4 #12 0.000 H1 #13 0.000 H2 #14 0.000 model GOJCIR RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 1 PI PAIR ON O OR S 4 PI PAIR ON O OR S 6 SUBRING 1 has 6 PI electrons # ty O1 #1 6 C1 #2 1 H1 #3 5 S1 #4 15 C2 #5 1 S2 #6 15 C3 #7 1 H2 #8 5 C4 #9 1 CL1 #10 12 CL2 #11 12 CL3 #12 12 CL4 #13 12 C5 #14 1 CL5 #15 12 CL6 #16 12 CL7 #17 12 C6 #18 1 CL8 #19 12 CL9 #20 12 CL10 #21 12 # symb O1 #1 OR C1 #2 CR H1 #3 HC S1 #4 S C2 #5 CR S2 #6 S C3 #7 CR H2 #8 HC C4 #9 CR CL1 #10 CL CL2 #11 CL CL3 #12 CL CL4 #13 CL C5 #14 CR CL5 #15 CL CL6 #16 CL CL7 #17 CL C6 #18 CR CL8 #19 CL CL9 #20 CL CL10 #21 CL # char O1 #1 -0.560 C1 #2 0.510 H1 #3 0.000 S1 #4 -0.460 C2 #5 0.750 S2 #6 -0.460 C3 #7 0.510 H2 #8 0.000 C4 #9 0.870 CL1 #10 -0.290 CL2 #11 -0.290 CL3 #12 -0.290 CL4 #13 -0.290 C5 #14 0.870 CL5 #15 -0.290 CL6 #16 -0.290 CL7 #17 -0.290 C6 #18 0.870 CL8 #19 -0.290 CL9 #20 -0.290 CL10 #21 -0.290 # fchar O1 #1 0.000 C1 #2 0.000 H1 #3 0.000 S1 #4 0.000 C2 #5 0.000 S2 #6 0.000 C3 #7 0.000 H2 #8 0.000 C4 #9 0.000 CL1 #10 0.000 CL2 #11 0.000 CL3 #12 0.000 CL4 #13 0.000 C5 #14 0.000 CL5 #15 0.000 CL6 #16 0.000 CL7 #17 0.000 C6 #18 0.000 CL8 #19 0.000 CL9 #20 0.000 CL10 #21 0.000 model GOJKIZ RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS PI PAIR ON SP2-N 10 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty C1 #1 37 N1 #2 38 C2 #3 37 C3 #4 37 C4 #5 37 C5 #6 37 S1 #7 15 C6 #8 64 N2 #9 65 N3 #10 39 C7 #11 63 N4 #12 66 N5 #13 45 O1 #14 32 O2 #15 32 H1 #16 5 H2 #17 5 H3 #18 5 H4 #19 23 H5 #20 5 # symb C1 #1 CB N1 #2 NPYD C2 #3 CB C3 #4 CB C4 #5 CB C5 #6 CB S1 #7 S C6 #8 C5B N2 #9 N5A N3 #10 NPYL C7 #11 C5A N4 #12 N5B N5 #13 NO2 O1 #14 O2N O2 #15 O2N H1 #16 HC H2 #17 HC H3 #18 HC H4 #19 HPYL H5 #20 HC # char C1 #1 0.411 N1 #2 -0.620 C2 #3 0.160 C3 #4 -0.150 C4 #5 -0.150 C5 #6 0.133 S1 #7 -0.157 C6 #8 0.571 N2 #9 -0.707 N3 #10 0.300 C7 #11 0.037 N4 #12 -0.565 N5 #13 0.907 O1 #14 -0.520 O2 #15 -0.520 H1 #16 0.150 H2 #17 0.150 H3 #18 0.150 H4 #19 0.270 H5 #20 0.150 # fchar C1 #1 0.000 N1 #2 0.000 C2 #3 0.000 C3 #4 0.000 C4 #5 0.000 C5 #6 0.000 S1 #7 0.000 C6 #8 0.000 N2 #9 0.000 N3 #10 0.000 C7 #11 0.000 N4 #12 0.000 N5 #13 0.000 O1 #14 0.000 O2 #15 0.000 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 model GUANCH01 RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 2 SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 5 SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC # ty O1 #1 7 N1 #2 10 N2 #3 9 N3 #4 81 N4 #5 81 N5 #6 40 C1 #7 3 C2 #8 78 C3 #9 78 C4 #10 3 C5 #11 80 H3 #12 28 H4 #13 36 H5 #14 5 H6 #15 36 H7 #16 28 H8 #17 28 # symb O1 #1 O=CN N1 #2 NC=O N2 #3 N=C N3 #4 NIM+ N4 #5 NIM+ N5 #6 NC=N C1 #7 CGD C2 #8 C5 C3 #9 C5 C4 #10 C=ON C5 #11 CIM+ H3 #12 HNCO H4 #13 HIM+ H5 #14 HC H6 #15 HIM+ H7 #16 HNCN H8 #17 HNCN # char O1 #1 -0.570 N1 #2 -0.490 N2 #3 -0.588 N3 #4 -0.700 N4 #5 -0.700 N5 #6 -0.850 C1 #7 0.560 C2 #8 0.488 C3 #9 0.277 C4 #10 0.703 C5 #11 0.650 H3 #12 0.370 H4 #13 0.450 H5 #14 0.150 H6 #15 0.450 H7 #16 0.400 H8 #17 0.400 # fchar O1 #1 0.000 N1 #2 0.000 N2 #3 0.000 N3 #4 0.500 N4 #5 0.500 N5 #6 0.000 C1 #7 0.000 C2 #8 0.000 C3 #9 0.000 C4 #10 0.000 C5 #11 0.000 H3 #12 0.000 H4 #13 0.000 H5 #14 0.000 H6 #15 0.000 H7 #16 0.000 H8 #17 0.000 model HYTPRD01 RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 10 SUBRING 1 has 2 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty S1 #1 16 C1 #2 3 C2 #3 37 C3 #4 37 O1 #5 6 C4 #6 37 C5 #7 37 C6 #8 37 C7 #9 37 N1 #10 10 C8 #11 1 C9 #12 1 C10 #13 1 C11 #14 1 C12 #15 1 H1 #16 29 H4 #17 5 H5 #18 5 H6 #19 5 H7 #20 5 H81 #21 5 H82 #22 5 H91 #23 5 H92 #24 5 H101 #25 5 H102 #26 5 H111 #27 5 H112 #28 5 H121 #29 5 H122 #30 5 # symb S1 #1 S=C C1 #2 C=SN C2 #3 CB C3 #4 CB O1 #5 OC=C C4 #6 CB C5 #7 CB C6 #8 CB C7 #9 CB N1 #10 NC=S C8 #11 CR C9 #12 CR C10 #13 CR C11 #14 CR C12 #15 CR H1 #16 HOCC H4 #17 HC H5 #18 HC H6 #19 HC H7 #20 HC H81 #21 HC H82 #22 HC H91 #23 HC H92 #24 HC H101 #25 HC H102 #26 HC H111 #27 HC H112 #28 HC H121 #29 HC H122 #30 HC # char S1 #1 -0.380 C1 #2 0.354 C2 #3 0.086 C3 #4 0.083 O1 #5 -0.532 C4 #6 -0.150 C5 #7 -0.150 C6 #8 -0.150 C7 #9 -0.150 N1 #10 -0.660 C8 #11 0.300 C9 #12 0.000 C10 #13 0.000 C11 #14 0.000 C12 #15 0.300 H1 #16 0.450 H4 #17 0.150 H5 #18 0.150 H6 #19 0.150 H7 #20 0.150 H81 #21 0.000 H82 #22 0.000 H91 #23 0.000 H92 #24 0.000 H101 #25 0.000 H102 #26 0.000 H111 #27 0.000 H112 #28 0.000 H121 #29 0.000 H122 #30 0.000 # fchar S1 #1 0.000 C1 #2 0.000 C2 #3 0.000 C3 #4 0.000 O1 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000 C7 #9 0.000 N1 #10 0.000 C8 #11 0.000 C9 #12 0.000 C10 #13 0.000 C11 #14 0.000 C12 #15 0.000 H1 #16 0.000 H4 #17 0.000 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000 H81 #21 0.000 H82 #22 0.000 H91 #23 0.000 H92 #24 0.000 H101 #25 0.000 H102 #26 0.000 H111 #27 0.000 H112 #28 0.000 H121 #29 0.000 H122 #30 0.000 model ISTZCN10 RING 1 HAS 2 SUBRINGS PI PAIR ON O OR S 6 SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC # ty S1 #1 15 S2 #2 15 S3 #3 15 S4 #4 15 S5 #5 15 S6 #6 44 N1 #7 65 N2 #8 42 C1 #9 64 C2 #10 64 C3 #11 63 C4 #12 4 # symb S1 #1 S S2 #2 S S3 #3 S S4 #4 S S5 #5 S S6 #6 STHI N1 #7 N5A N2 #8 NSP C1 #9 C5B C2 #10 C5B C3 #11 C5A C4 #12 CSP # char S1 #1 -0.055 S2 #2 0.000 S3 #3 0.000 S4 #4 0.000 S5 #5 -0.055 S6 #6 0.181 N1 #7 -0.510 N2 #8 -0.557 C1 #9 0.344 C2 #10 0.055 C3 #11 0.060 C4 #12 0.537 # fchar S1 #1 0.000 S2 #2 0.000 S3 #3 0.000 S4 #4 0.000 S5 #5 0.000 S6 #6 0.000 N1 #7 0.000 N2 #8 0.000 C1 #9 0.000 C2 #10 0.000 C3 #11 0.000 C4 #12 0.000 model JABGAU RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 1 PI PAIR ON SP2-N 4 SUBRING 1 has 6 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty S1 #1 15 S2 #2 16 C1 #3 3 N1 #4 10 C2 #5 2 C3 #6 2 C4 #7 37 C5 #8 37 C6 #9 37 C7 #10 37 C8 #11 37 C9 #12 37 C10 #13 1 C11 #14 1 C12 #15 1 H1 #16 5 H2 #17 5 H3 #18 5 H4 #19 5 H5 #20 5 H6 #21 5 H7 #22 5 H8 #23 5 H9 #24 5 H10 #25 5 H11 #26 5 H12 #27 5 H13 #28 5 # symb S1 #1 S S2 #2 S=C C1 #3 C=SN N1 #4 NC=S C2 #5 C=C C3 #6 C=C C4 #7 CB C5 #8 CB C6 #9 CB C7 #10 CB C8 #11 CB C9 #12 CB C10 #13 CR C11 #14 CR C12 #15 CR H1 #16 HC H2 #17 HC H3 #18 HC H4 #19 HC H5 #20 HC H6 #21 HC H7 #22 HC H8 #23 HC H9 #24 HC H10 #25 HC H11 #26 HC H12 #27 HC H13 #28 HC # char S1 #1 -0.242 S2 #2 -0.380 C1 #3 0.581 N1 #4 -0.286 C2 #5 -0.029 C3 #6 -0.049 C4 #7 0.117 C5 #8 -0.143 C6 #9 -0.143 C7 #10 -0.150 C8 #11 -0.150 C9 #12 -0.150 C10 #13 0.143 C11 #14 0.143 C12 #15 0.138 H1 #16 0.150 H2 #17 0.150 H3 #18 0.150 H4 #19 0.150 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000 H10 #25 0.000 H11 #26 0.000 H12 #27 0.000 H13 #28 0.000 # fchar S1 #1 0.000 S2 #2 0.000 C1 #3 0.000 N1 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 C9 #12 0.000 C10 #13 0.000 C11 #14 0.000 C12 #15 0.000 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000 H10 #25 0.000 H11 #26 0.000 H12 #27 0.000 H13 #28 0.000 model JADLIJ RING 1 HAS 2 SUBRINGS PI PAIR ON O OR S 2 PI PAIR ON O OR S 3 SUBRING 1 has 6 PI electrons SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC # ty CL1 #1 12 S1 #2 15 S2 #3 15 S3 #4 16 C1 #5 3 C2 #6 37 C3 #7 37 C4 #8 37 C5 #9 37 C6 #10 37 C7 #11 37 H1 #12 5 H2 #13 5 H3 #14 5 # symb CL1 #1 CL S1 #2 S S2 #3 S S3 #4 S=C C1 #5 CSS C2 #6 CB C3 #7 CB C4 #8 CB C5 #9 CB C6 #10 CB C7 #11 CB H1 #12 HC H2 #13 HC H3 #14 HC # char CL1 #1 -0.177 S1 #2 -0.102 S2 #3 -0.141 S3 #4 -0.380 C1 #5 0.435 C2 #6 0.086 C3 #7 -0.150 C4 #8 -0.150 C5 #9 0.177 C6 #10 -0.150 C7 #11 0.102 H1 #12 0.150 H2 #13 0.150 H3 #14 0.150 # fchar CL1 #1 0.000 S1 #2 0.000 S2 #3 0.000 S3 #4 0.000 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 H1 #12 0.000 H2 #13 0.000 H3 #14 0.000 model JADXER RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING RING 2 HAS 1 SUBRINGS PI PAIR ON O OR S 4 PI PAIR ON O OR S 5 SUBRING 1 has 4 PI electrons RING 3 HAS 1 SUBRINGS PI PAIR ON O OR S 6 PI PAIR ON O OR S 7 SUBRING 1 has 4 PI electrons # ty O1 #1 6 O2 #2 32 O3 #3 32 O4 #4 6 O5 #5 6 O6 #6 6 O7 #7 6 N1 #8 45 C1 #9 22 C2 #10 22 C3 #11 1 C4 #12 1 C5 #13 1 C6 #14 1 C7 #15 1 C8 #16 1 C9 #17 1 C10 #18 1 C11 #19 1 C12 #20 1 H1 #21 5 H2 #22 5 H3 #23 5 H4 #24 5 H7 #25 5 H8 #26 5 H9 #27 5 H11 #28 5 H12 #29 5 H13 #30 5 H14 #31 5 H15 #32 5 H16 #33 5 H17 #34 5 H18 #35 5 H19 #36 5 H5 #37 5 H6 #38 5 H10 #39 5 # symb O1 #1 OR O2 #2 O2N O3 #3 O2N O4 #4 OR O5 #5 OR O6 #6 OR O7 #7 OR N1 #8 NO2 C1 #9 CR3R C2 #10 CR3R C3 #11 CR C4 #12 CR C5 #13 CR C6 #14 CR C7 #15 CR C8 #16 CR C9 #17 CR C10 #18 CR C11 #19 CR C12 #20 CR H1 #21 HC H2 #22 HC H3 #23 HC H4 #24 HC H7 #25 HC H8 #26 HC H9 #27 HC H11 #28 HC H12 #29 HC H13 #30 HC H14 #31 HC H15 #32 HC H16 #33 HC H17 #34 HC H18 #35 HC H19 #36 HC H5 #37 HC H6 #38 HC H10 #39 HC # char O1 #1 -0.296 O2 #2 -0.520 O3 #3 -0.520 O4 #4 -0.560 O5 #5 -0.560 O6 #6 -0.560 O7 #7 -0.560 N1 #8 0.875 C1 #9 0.213 C2 #10 -0.047 C3 #11 0.375 C4 #12 0.280 C5 #13 0.280 C6 #14 0.280 C7 #15 0.560 C8 #16 0.000 C9 #17 0.000 C10 #18 0.560 C11 #19 0.000 C12 #20 0.000 H1 #21 0.100 H2 #22 0.100 H3 #23 0.000 H4 #24 0.000 H7 #25 0.000 H8 #26 0.000 H9 #27 0.000 H11 #28 0.000 H12 #29 0.000 H13 #30 0.000 H14 #31 0.000 H15 #32 0.000 H16 #33 0.000 H17 #34 0.000 H18 #35 0.000 H19 #36 0.000 H5 #37 0.000 H6 #38 0.000 H10 #39 0.000 # fchar O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 O4 #4 0.000 O5 #5 0.000 O6 #6 0.000 O7 #7 0.000 N1 #8 0.000 C1 #9 0.000 C2 #10 0.000 C3 #11 0.000 C4 #12 0.000 C5 #13 0.000 C6 #14 0.000 C7 #15 0.000 C8 #16 0.000 C9 #17 0.000 C10 #18 0.000 C11 #19 0.000 C12 #20 0.000 H1 #21 0.000 H2 #22 0.000 H3 #23 0.000 H4 #24 0.000 H7 #25 0.000 H8 #26 0.000 H9 #27 0.000 H11 #28 0.000 H12 #29 0.000 H13 #30 0.000 H14 #31 0.000 H15 #32 0.000 H16 #33 0.000 H17 #34 0.000 H18 #35 0.000 H19 #36 0.000 H5 #37 0.000 H6 #38 0.000 H10 #39 0.000 model JAHKOS RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty S1 #1 18 O1 #2 32 O2 #3 32 O3 #4 6 C1 #5 22 C2 #6 22 C3 #7 1 C4 #8 1 C5 #9 37 C6 #10 37 C7 #11 37 C8 #12 37 C9 #13 37 C10 #14 37 H1 #15 5 H2 #16 5 H3 #17 5 H4 #18 5 H5 #19 5 H6 #20 5 H7 #21 5 H8 #22 5 H9 #23 5 H10 #24 5 H11 #25 5 H12 #26 5 # symb S1 #1 SO2 O1 #2 O2S O2 #3 O2S O3 #4 OR C1 #5 CR3R C2 #6 CR3R C3 #7 CR C4 #8 CR C5 #9 CB C6 #10 CB C7 #11 CB C8 #12 CB C9 #13 CB C10 #14 CB H1 #15 HC H2 #16 HC H3 #17 HC H4 #18 HC H5 #19 HC H6 #20 HC H7 #21 HC H8 #22 HC H9 #23 HC H10 #24 HC H11 #25 HC H12 #26 HC # char S1 #1 1.172 O1 #2 -0.650 O2 #3 -0.650 O3 #4 -0.296 C1 #5 0.076 C2 #6 0.080 C3 #7 0.095 C4 #8 0.105 C5 #9 -0.032 C6 #10 -0.150 C7 #11 -0.150 C8 #12 -0.150 C9 #13 -0.150 C10 #14 -0.150 H1 #15 0.100 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.150 H9 #23 0.150 H10 #24 0.150 H11 #25 0.150 H12 #26 0.150 # fchar S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 O3 #4 0.000 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000 C9 #13 0.000 C10 #14 0.000 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 H9 #23 0.000 H10 #24 0.000 H11 #25 0.000 H12 #26 0.000 model JAHTOB RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty C1 #1 2 C2 #2 2 C3 #3 22 C4 #4 1 C5 #5 1 C6 #6 1 C7 #7 37 C8 #8 37 C9 #9 37 C10 #10 37 C11 #11 37 C12 #12 37 O1 #13 6 CL1 #14 12 H1 #15 5 H2 #16 5 H3 #17 5 H4 #18 5 H5 #19 5 H6 #20 5 H7 #21 5 H8 #22 5 H9 #23 5 H10 #24 5 H11 #25 5 H12 #26 5 H13 #27 5 # symb C1 #1 C=C C2 #2 C=C C3 #3 CR3R C4 #4 CR C5 #5 CR C6 #6 CR C7 #7 CB C8 #8 CB C9 #9 CB C10 #10 CB C11 #11 CB C12 #12 CB O1 #13 OC=C CL1 #14 CL H1 #15 HC H2 #16 HC H3 #17 HC H4 #18 HC H5 #19 HC H6 #20 HC H7 #21 HC H8 #22 HC H9 #23 HC H10 #24 HC H11 #25 HC H12 #26 HC H13 #27 HC # char C1 #1 0.037 C2 #2 -0.068 C3 #3 -0.110 C4 #4 0.095 C5 #5 0.095 C6 #6 0.280 C7 #7 0.028 C8 #8 -0.150 C9 #9 -0.150 C10 #10 0.177 C11 #11 -0.150 C12 #12 -0.150 O1 #13 -0.357 CL1 #14 -0.177 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 H9 #23 0.000 H10 #24 0.150 H11 #25 0.150 H12 #26 0.150 H13 #27 0.150 # fchar C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 C10 #10 0.000 C11 #11 0.000 C12 #12 0.000 O1 #13 0.000 CL1 #14 0.000 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 H9 #23 0.000 H10 #24 0.000 H11 #25 0.000 H12 #26 0.000 H13 #27 0.000 model JAHYEW RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 4 SUBRING 1 has 2 PI electrons PI PAIR ON SP2-N 4 SUBRING 2 has 2 PI electrons # ty CL1 #1 12 CL2 #2 12 CL3 #3 12 N1 #4 8 C1 #5 1 C2 #6 1 C3 #7 1 C4 #8 1 C5 #9 1 C6 #10 1 C7 #11 1 C8 #12 1 H1 #13 5 H2 #14 5 H3 #15 5 H4 #16 5 H5 #17 5 H6 #18 5 H7 #19 5 H8 #20 5 H9 #21 5 H10 #22 5 H11 #23 5 H12 #24 5 # symb CL1 #1 CL CL2 #2 CL CL3 #3 CL N1 #4 NR C1 #5 CR C2 #6 CR C3 #7 CR C4 #8 CR C5 #9 CR C6 #10 CR C7 #11 CR C8 #12 CR H1 #13 HC H2 #14 HC H3 #15 HC H4 #16 HC H5 #17 HC H6 #18 HC H7 #19 HC H8 #20 HC H9 #21 HC H10 #22 HC H11 #23 HC H12 #24 HC # char CL1 #1 -0.290 CL2 #2 -0.290 CL3 #3 -0.290 N1 #4 -0.810 C1 #5 0.270 C2 #6 0.000 C3 #7 0.000 C4 #8 0.290 C5 #9 0.000 C6 #10 0.000 C7 #11 0.270 C8 #12 0.850 H1 #13 0.000 H2 #14 0.000 H3 #15 0.000 H4 #16 0.000 H5 #17 0.000 H6 #18 0.000 H7 #19 0.000 H8 #20 0.000 H9 #21 0.000 H10 #22 0.000 H11 #23 0.000 H12 #24 0.000 # fchar CL1 #1 0.000 CL2 #2 0.000 CL3 #3 0.000 N1 #4 0.000 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000 H1 #13 0.000 H2 #14 0.000 H3 #15 0.000 H4 #16 0.000 H5 #17 0.000 H6 #18 0.000 H7 #19 0.000 H8 #20 0.000 H9 #21 0.000 H10 #22 0.000 H11 #23 0.000 H12 #24 0.000 model JAKGUX RING 1 HAS 3 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 2 has 2 PI electrons SUBRING 3 has 0 PI electrons SUBRING 1 IS AROMATIC # ty P1 #1 26 P2 #2 26 C1 #3 37 C2 #4 37 C3 #5 37 C4 #6 37 C5 #7 37 C6 #8 37 C7 #9 1 C8 #10 1 C9 #11 1 C10 #12 1 H1 #13 5 H2 #14 5 H3 #15 5 H4 #16 5 H5 #17 5 H6 #18 5 H7 #19 5 H8 #20 5 H9 #21 5 H10 #22 5 H11 #23 5 H12 #24 5 # symb P1 #1 P P2 #2 P C1 #3 CB C2 #4 CB C3 #5 CB C4 #6 CB C5 #7 CB C6 #8 CB C7 #9 CR C8 #10 CR C9 #11 CR C10 #12 CR H1 #13 HC H2 #14 HC H3 #15 HC H4 #16 HC H5 #17 HC H6 #18 HC H7 #19 HC H8 #20 HC H9 #21 HC H10 #22 HC H11 #23 HC H12 #24 HC # char P1 #1 -0.349 P2 #2 -0.349 C1 #3 0.015 C2 #4 0.015 C3 #5 -0.150 C4 #6 -0.150 C5 #7 -0.150 C6 #8 -0.150 C7 #9 0.167 C8 #10 0.167 C9 #11 0.167 C10 #12 0.167 H1 #13 0.150 H2 #14 0.150 H3 #15 0.150 H4 #16 0.150 H5 #17 0.000 H6 #18 0.000 H7 #19 0.000 H8 #20 0.000 H9 #21 0.000 H10 #22 0.000 H11 #23 0.000 H12 #24 0.000 # fchar P1 #1 0.000 P2 #2 0.000 C1 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000 C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 C10 #12 0.000 H1 #13 0.000 H2 #14 0.000 H3 #15 0.000 H4 #16 0.000 H5 #17 0.000 H6 #18 0.000 H7 #19 0.000 H8 #20 0.000 H9 #21 0.000 H10 #22 0.000 H11 #23 0.000 H12 #24 0.000 model JAKJOU RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty C1 #1 37 C2 #2 37 C3 #3 37 C4 #4 37 C5 #5 37 C6 #6 37 N1 #7 40 C7 #8 1 N2 #9 46 O1 #10 7 C8 #11 1 H1 #12 5 H2 #13 5 H3 #14 5 H4 #15 5 H5 #16 5 H6 #17 5 H7 #18 28 H8 #19 5 H9 #20 5 H10 #21 5 # symb C1 #1 CB C2 #2 CB C3 #3 CB C4 #4 CB C5 #5 CB C6 #6 CB N1 #7 NC=C C7 #8 CR N2 #9 N=O O1 #10 O=N C8 #11 CR H1 #12 HC H2 #13 HC H3 #14 HC H4 #15 HC H5 #16 HC H6 #17 HC H7 #18 HNCC H8 #19 HC H9 #20 HC H10 #21 HC # char C1 #1 0.100 C2 #2 0.302 C3 #3 -0.150 C4 #4 -0.143 C5 #5 -0.150 C6 #6 -0.150 N1 #7 -0.869 C7 #8 0.369 N2 #9 -0.140 O1 #10 -0.162 C8 #11 0.143 H1 #12 0.000 H2 #13 0.000 H3 #14 0.000 H4 #15 0.000 H5 #16 0.000 H6 #17 0.000 H7 #18 0.400 H8 #19 0.150 H9 #20 0.150 H10 #21 0.150 # fchar C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 N1 #7 0.000 C7 #8 0.000 N2 #9 0.000 O1 #10 0.000 C8 #11 0.000 H1 #12 0.000 H2 #13 0.000 H3 #14 0.000 H4 #15 0.000 H5 #16 0.000 H6 #17 0.000 H7 #18 0.000 H8 #19 0.000 H9 #20 0.000 H10 #21 0.000 model JALSOE RING 1 HAS 3 SUBRINGS SUBRING 1 has 0 PI electrons SUBRING 2 has 0 PI electrons SUBRING 3 has 0 PI electrons # ty S1 #1 73 S2 #2 72 O1 #3 32 C1 #4 1 C2 #5 1 C3 #6 1 C4 #7 1 C5 #8 1 C6 #9 1 C7 #10 1 C8 #11 1 C9 #12 1 C10 #13 1 H4 #14 5 H5 #15 5 H7 #16 5 H8 #17 5 H9 #18 5 H10 #19 5 H11 #20 5 H12 #21 5 H13 #22 5 H14 #23 5 H15 #24 5 H16 #25 5 H17 #26 5 H18 #27 5 H19 #28 5 # symb S1 #1 SSOM S2 #2 SSMO O1 #3 OSMS C1 #4 CR C2 #5 CR C3 #6 CR C4 #7 CR C5 #8 CR C6 #9 CR C7 #10 CR C8 #11 CR C9 #12 CR C10 #13 CR H4 #14 HC H5 #15 HC H7 #16 HC H8 #17 HC H9 #18 HC H10 #19 HC H11 #20 HC H12 #21 HC H13 #22 HC H14 #23 HC H15 #24 HC H16 #25 HC H17 #26 HC H18 #27 HC H19 #28 HC # char S1 #1 0.212 S2 #2 -0.700 O1 #3 -0.600 C1 #4 0.088 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 C9 #12 0.000 C10 #13 0.000 H4 #14 0.000 H5 #15 0.000 H7 #16 0.000 H8 #17 0.000 H9 #18 0.000 H10 #19 0.000 H11 #20 0.000 H12 #21 0.000 H13 #22 0.000 H14 #23 0.000 H15 #24 0.000 H16 #25 0.000 H17 #26 0.000 H18 #27 0.000 H19 #28 0.000 # fchar S1 #1 0.000 S2 #2 -0.500 O1 #3 -0.500 C1 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 C9 #12 0.000 C10 #13 0.000 H4 #14 0.000 H5 #15 0.000 H7 #16 0.000 H8 #17 0.000 H9 #18 0.000 H10 #19 0.000 H11 #20 0.000 H12 #21 0.000 H13 #22 0.000 H14 #23 0.000 H15 #24 0.000 H16 #25 0.000 H17 #26 0.000 H18 #27 0.000 H19 #28 0.000 model JAMREU RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty N1 #1 56 N2 #2 56 C1 #3 57 N3 #4 56 C2 #5 37 C3 #6 37 C4 #7 37 C5 #8 37 C6 #9 37 C7 #10 37 C8 #11 3 O1 #12 7 O2 #13 6 C9 #14 37 C10 #15 37 C11 #16 37 C12 #17 37 C13 #18 37 C14 #19 37 C15 #20 1 C16 #21 3 O3 #22 7 O4 #23 6 C17 #24 1 C18 #25 3 O5 #26 7 N4 #27 10 C19 #28 1 C20 #29 1 H1 #30 36 H2 #31 36 H3 #32 36 H4 #33 36 H5 #34 36 H6 #35 5 H7 #36 5 H8 #37 5 H9 #38 5 H10 #39 5 H11 #40 5 H12 #41 5 H13 #42 5 H14 #43 5 H15 #44 5 H16 #45 5 H17 #46 5 H18 #47 5 H19 #48 5 H20 #49 5 H21 #50 5 H22 #51 5 H23 #52 5 # symb N1 #1 NGD+ N2 #2 NGD+ C1 #3 CGD+ N3 #4 NGD+ C2 #5 CB C3 #6 CB C4 #7 CB C5 #8 CB C6 #9 CB C7 #10 CB C8 #11 COO O1 #12 O=CO O2 #13 OC=O C9 #14 CB C10 #15 CB C11 #16 CB C12 #17 CB C13 #18 CB C14 #19 CB C15 #20 CR C16 #21 COO O3 #22 O=CO O4 #23 OC=O C17 #24 CR C18 #25 C=ON O5 #26 O=CN N4 #27 NC=O C19 #28 CR C20 #29 CR H1 #30 HGD+ H2 #31 HGD+ H3 #32 HGD+ H4 #33 HGD+ H5 #34 HGD+ H6 #35 HC H7 #36 HC H8 #37 HC H9 #38 HC H10 #39 HC H11 #40 HC H12 #41 HC H13 #42 HC H14 #43 HC H15 #44 HC H16 #45 HC H17 #46 HC H18 #47 HC H19 #48 HC H20 #49 HC H21 #50 HC H22 #51 HC H23 #52 HC # char N1 #1 -0.967 N2 #2 -0.967 C1 #3 1.200 N3 #4 -0.828 C2 #5 0.311 C3 #6 -0.150 C4 #7 -0.150 C5 #8 0.086 C6 #9 -0.150 C7 #10 -0.150 C8 #11 0.634 O1 #12 -0.570 O2 #13 -0.232 C9 #14 0.083 C10 #15 -0.150 C11 #16 -0.150 C12 #17 -0.143 C13 #18 -0.150 C14 #19 -0.150 C15 #20 0.204 C16 #21 0.659 O3 #22 -0.570 O4 #23 -0.430 C17 #24 0.341 C18 #25 0.569 O5 #26 -0.570 N4 #27 -0.660 C19 #28 0.300 C20 #29 0.300 H1 #30 0.450 H2 #31 0.450 H3 #32 0.450 H4 #33 0.450 H5 #34 0.450 H6 #35 0.150 H7 #36 0.150 H8 #37 0.150 H9 #38 0.150 H10 #39 0.150 H11 #40 0.150 H12 #41 0.150 H13 #42 0.150 H14 #43 0.000 H15 #44 0.000 H16 #45 0.000 H17 #46 0.000 H18 #47 0.000 H19 #48 0.000 H20 #49 0.000 H21 #50 0.000 H22 #51 0.000 H23 #52 0.000 # fchar N1 #1 0.333 N2 #2 0.333 C1 #3 0.000 N3 #4 0.333 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 O1 #12 0.000 O2 #13 0.000 C9 #14 0.000 C10 #15 0.000 C11 #16 0.000 C12 #17 0.000 C13 #18 0.000 C14 #19 0.000 C15 #20 0.000 C16 #21 0.000 O3 #22 0.000 O4 #23 0.000 C17 #24 0.000 C18 #25 0.000 O5 #26 0.000 N4 #27 0.000 C19 #28 0.000 C20 #29 0.000 H1 #30 0.000 H2 #31 0.000 H3 #32 0.000 H4 #33 0.000 H5 #34 0.000 H6 #35 0.000 H7 #36 0.000 H8 #37 0.000 H9 #38 0.000 H10 #39 0.000 H11 #40 0.000 H12 #41 0.000 H13 #42 0.000 H14 #43 0.000 H15 #44 0.000 H16 #45 0.000 H17 #46 0.000 H18 #47 0.000 H19 #48 0.000 H20 #49 0.000 H21 #50 0.000 H22 #51 0.000 H23 #52 0.000 model JANDOR RING 1 HAS 2 SUBRINGS SUBRING 2 IS A 4-MEMBERED RING PI PAIR ON SP2-N 4 SUBRING 1 has 4 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 3 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty C1 #1 1 C2 #2 2 C3 #3 2 N1 #4 10 C4 #5 20 C5 #6 20 C6 #7 3 C7 #8 1 C8 #9 1 O1 #10 6 O2 #11 6 C9 #12 1 S1 #13 15 C10 #14 37 N2 #15 38 C11 #16 37 C12 #17 37 C13 #18 37 N3 #19 38 C14 #20 3 O3 #21 7 O4 #22 6 C15 #23 1 C16 #24 37 C17 #25 37 C18 #26 37 C19 #27 37 C20 #28 37 C21 #29 37 N4 #30 45 O5 #31 32 O6 #32 32 O7 #33 7 H1 #34 5 H2 #35 5 H3 #36 5 H4 #37 5 H5 #38 5 H6 #39 5 H7 #40 5 H8 #41 5 H9 #42 5 H10 #43 5 H11 #44 5 H12 #45 5 H13 #46 5 H14 #47 5 H15 #48 5 H16 #49 5 H17 #50 21 H18 #51 5 H19 #52 5 H20 #53 5 # symb C1 #1 CR C2 #2 C=C C3 #3 C=C N1 #4 NC=O C4 #5 CR4R C5 #6 CR4R C6 #7 C=ON C7 #8 CR C8 #9 CR O1 #10 OR O2 #11 OR C9 #12 CR S1 #13 S C10 #14 CB N2 #15 NPYD C11 #16 CB C12 #17 CB C13 #18 CB N3 #19 NPYD C14 #20 COO O3 #21 O=CO O4 #22 OC=O C15 #23 CR C16 #24 CB C17 #25 CB C18 #26 CB C19 #27 CB C20 #28 CB C21 #29 CB N4 #30 NO2 O5 #31 O2N O6 #32 O2N O7 #33 O=CN H1 #34 HC H2 #35 HC H3 #36 HC H4 #37 HC H5 #38 HC H6 #39 HC H7 #40 HC H8 #41 HC H9 #42 HC H10 #43 HC H11 #44 HC H12 #45 HC H13 #46 HC H14 #47 HC H15 #48 HC H16 #49 HC H17 #50 HOR H18 #51 HC H19 #52 HC H20 #53 HC # char C1 #1 0.418 C2 #2 -0.037 C3 #3 0.123 N1 #4 -0.394 C4 #5 0.225 C5 #6 0.053 C6 #7 0.577 C7 #8 0.280 C8 #9 0.000 O1 #10 -0.680 O2 #11 -0.560 C9 #12 0.280 S1 #13 -0.203 C10 #14 0.722 N2 #15 -0.620 C11 #16 0.160 C12 #17 -0.150 C13 #18 0.160 N3 #19 -0.620 C14 #20 0.706 O3 #21 -0.570 O4 #22 -0.430 C15 #23 0.423 C16 #24 -0.143 C17 #25 -0.150 C18 #26 -0.150 C19 #27 0.133 C20 #28 -0.150 C21 #29 -0.150 N4 #30 0.907 O5 #31 -0.520 O6 #32 -0.520 O7 #33 -0.570 H1 #34 0.000 H2 #35 0.000 H3 #36 0.000 H4 #37 0.000 H5 #38 0.000 H6 #39 0.000 H7 #40 0.000 H8 #41 0.150 H9 #42 0.150 H10 #43 0.150 H11 #44 0.000 H12 #45 0.000 H13 #46 0.150 H14 #47 0.150 H15 #48 0.150 H16 #49 0.150 H17 #50 0.400 H18 #51 0.000 H19 #52 0.000 H20 #53 0.000 # fchar C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 N1 #4 0.000 C4 #5 0.000 C5 #6 0.000 C6 #7 0.000 C7 #8 0.000 C8 #9 0.000 O1 #10 0.000 O2 #11 0.000 C9 #12 0.000 S1 #13 0.000 C10 #14 0.000 N2 #15 0.000 C11 #16 0.000 C12 #17 0.000 C13 #18 0.000 N3 #19 0.000 C14 #20 0.000 O3 #21 0.000 O4 #22 0.000 C15 #23 0.000 C16 #24 0.000 C17 #25 0.000 C18 #26 0.000 C19 #27 0.000 C20 #28 0.000 C21 #29 0.000 N4 #30 0.000 O5 #31 0.000 O6 #32 0.000 O7 #33 0.000 H1 #34 0.000 H2 #35 0.000 H3 #36 0.000 H4 #37 0.000 H5 #38 0.000 H6 #39 0.000 H7 #40 0.000 H8 #41 0.000 H9 #42 0.000 H10 #43 0.000 H11 #44 0.000 H12 #45 0.000 H13 #46 0.000 H14 #47 0.000 H15 #48 0.000 H16 #49 0.000 H17 #50 0.000 H18 #51 0.000 H19 #52 0.000 H20 #53 0.000 model JANMAM RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty P1 #1 25 O1 #2 6 O2 #3 32 O3 #4 32 O4 #5 6 N1 #6 9 C1 #7 1 C2 #8 3 C3 #9 37 C4 #10 37 C5 #11 37 C6 #12 37 C7 #13 37 C8 #14 37 H1 #15 5 H2 #16 5 H3 #17 5 H4 #18 5 H5 #19 5 H7 #20 5 H8 #21 5 H9 #22 5 H6 #23 21 # symb P1 #1 PO3 O1 #2 OPO2 O2 #3 O2P O3 #4 O2P O4 #5 -O- N1 #6 N=C C1 #7 CR C2 #8 C=N C3 #9 CB C4 #10 CB C5 #11 CB C6 #12 CB C7 #13 CB C8 #14 CB H1 #15 HC H2 #16 HC H3 #17 HC H4 #18 HC H5 #19 HC H7 #20 HC H8 #21 HC H9 #22 HC H6 #23 HO # char P1 #1 1.278 O1 #2 -0.551 O2 #3 -0.950 O3 #4 -0.950 O4 #5 -0.337 N1 #6 -0.513 C1 #7 0.280 C2 #8 0.257 C3 #9 0.086 C4 #10 -0.150 C5 #11 -0.150 C6 #12 -0.150 C7 #13 -0.150 C8 #14 -0.150 H1 #15 0.150 H2 #16 0.150 H3 #17 0.150 H4 #18 0.150 H5 #19 0.150 H7 #20 0.000 H8 #21 0.000 H9 #22 0.000 H6 #23 0.400 # fchar P1 #1 0.000 O1 #2 0.000 O2 #3 -0.500 O3 #4 -0.500 O4 #5 0.000 N1 #6 0.000 C1 #7 0.000 C2 #8 0.000 C3 #9 0.000 C4 #10 0.000 C5 #11 0.000 C6 #12 0.000 C7 #13 0.000 C8 #14 0.000 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H7 #20 0.000 H8 #21 0.000 H9 #22 0.000 H6 #23 0.000 model JAPFAH RING 1 HAS 2 SUBRINGS PI PAIR ON O OR S 1 PI PAIR ON SP2-N 6 SUBRING 1 has 4 PI electrons PI PAIR ON SP2-N 6 SUBRING 2 has 4 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty S1 #1 15 C1 #2 1 C2 #3 1 C3 #4 3 N1 #5 9 N2 #6 10 C4 #7 3 O1 #8 7 C5 #9 2 C6 #10 2 C7 #11 37 C8 #12 37 C9 #13 37 N3 #14 45 O2 #15 32 O3 #16 32 C10 #17 37 C11 #18 37 C12 #19 37 H1 #20 5 H2 #21 5 H3 #22 5 H4 #23 5 H5 #24 5 H6 #25 5 H7 #26 5 H8 #27 5 H9 #28 5 # symb S1 #1 S C1 #2 CR C2 #3 CR C3 #4 C=N N1 #5 N=C N2 #6 NC=O C4 #7 C=ON O1 #8 O=CN C5 #9 C=C C6 #10 C=C C7 #11 CB C8 #12 CB C9 #13 CB N3 #14 NO2 O2 #15 O2N O3 #16 O2N C10 #17 CB C11 #18 CB C12 #19 CB H1 #20 HC H2 #21 HC H3 #22 HC H4 #23 HC H5 #24 HC H6 #25 HC H7 #26 HC H8 #27 HC H9 #28 HC # char S1 #1 -0.371 C1 #2 0.300 C2 #3 0.230 C3 #4 0.651 N1 #5 -0.621 N2 #6 -0.420 C4 #7 0.616 O1 #8 -0.570 C5 #9 0.185 C6 #10 -0.178 C7 #11 0.028 C8 #12 -0.150 C9 #13 0.133 N3 #14 0.907 O2 #15 -0.520 O3 #16 -0.520 C10 #17 -0.150 C11 #18 -0.150 C12 #19 -0.150 H1 #20 0.000 H2 #21 0.000 H3 #22 0.000 H4 #23 0.000 H5 #24 0.150 H6 #25 0.150 H7 #26 0.150 H8 #27 0.150 H9 #28 0.150 # fchar S1 #1 0.000 C1 #2 0.000 C2 #3 0.000 C3 #4 0.000 N1 #5 0.000 N2 #6 0.000 C4 #7 0.000 O1 #8 0.000 C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000 C9 #13 0.000 N3 #14 0.000 O2 #15 0.000 O3 #16 0.000 C10 #17 0.000 C11 #18 0.000 C12 #19 0.000 H1 #20 0.000 H2 #21 0.000 H3 #22 0.000 H4 #23 0.000 H5 #24 0.000 H6 #25 0.000 H7 #26 0.000 H8 #27 0.000 H9 #28 0.000 model JATBIP # ty N1 #1 9 C1 #2 3 O1 #3 6 C2 #4 1 O2 #5 6 C3 #6 1 H1 #7 5 H2 #8 5 H3 #9 5 H4 #10 5 H5 #11 5 H6 #12 5 N1B #13 9 C1B #14 3 O1B #15 6 O2B #16 6 C2B #17 1 C3B #18 1 H1B #19 5 H2B #20 5 H3B #21 5 H4B #22 5 H5B #23 5 H6B #24 5 # symb N1 #1 N=C C1 #2 C=N O1 #3 OC=N C2 #4 CR O2 #5 OC=N C3 #6 CR H1 #7 HC H2 #8 HC H3 #9 HC H4 #10 HC H5 #11 HC H6 #12 HC N1B #13 N=C C1B #14 C=N O1B #15 OC=N O2B #16 OC=N C2B #17 CR C3B #18 CR H1B #19 HC H2B #20 HC H3B #21 HC H4B #22 HC H5B #23 HC H6B #24 HC # char N1 #1 -0.450 C1 #2 0.750 O1 #3 -0.430 C2 #4 0.280 O2 #5 -0.430 C3 #6 0.280 H1 #7 0.000 H2 #8 0.000 H3 #9 0.000 H4 #10 0.000 H5 #11 0.000 H6 #12 0.000 N1B #13 -0.450 C1B #14 0.750 O1B #15 -0.430 O2B #16 -0.430 C2B #17 0.280 C3B #18 0.280 H1B #19 0.000 H2B #20 0.000 H3B #21 0.000 H4B #22 0.000 H5B #23 0.000 H6B #24 0.000 # fchar N1 #1 0.000 C1 #2 0.000 O1 #3 0.000 C2 #4 0.000 O2 #5 0.000 C3 #6 0.000 H1 #7 0.000 H2 #8 0.000 H3 #9 0.000 H4 #10 0.000 H5 #11 0.000 H6 #12 0.000 N1B #13 0.000 C1B #14 0.000 O1B #15 0.000 O2B #16 0.000 C2B #17 0.000 C3B #18 0.000 H1B #19 0.000 H2B #20 0.000 H3B #21 0.000 H4B #22 0.000 H5B #23 0.000 H6B #24 0.000 model JATCOW RING 1 HAS 2 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 6 PI electrons SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 2 IS AROMATIC # ty S1 #1 44 C1 #2 63 N1 #3 66 N2 #4 38 C2 #5 37 N3 #6 38 C3 #7 37 C4 #8 63 C5 #9 64 CL1 #10 12 N4 #11 40 H1 #12 5 H2 #13 28 H3 #14 28 # symb S1 #1 STHI C1 #2 C5A N1 #3 N5B N2 #4 NPYD C2 #5 CB N3 #6 NPYD C3 #7 CB C4 #8 C5A C5 #9 C5B CL1 #10 CL N4 #11 NC=N H1 #12 HC H2 #13 HNCN H3 #14 HNCN # char S1 #1 -0.080 C1 #2 0.502 N1 #3 -0.565 N2 #4 -0.566 C2 #5 0.470 N3 #6 -0.620 C3 #7 0.410 C4 #8 0.040 C5 #9 0.483 CL1 #10 -0.124 N4 #11 -0.900 H1 #12 0.150 H2 #13 0.400 H3 #14 0.400 # fchar S1 #1 0.000 C1 #2 0.000 N1 #3 0.000 N2 #4 0.000 C2 #5 0.000 N3 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 CL1 #10 0.000 N4 #11 0.000 H1 #12 0.000 H2 #13 0.000 H3 #14 0.000 model JATLOF RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty S1 #1 44 C1 #2 63 N1 #3 66 C2 #4 64 C3 #5 63 N2 #6 56 C4 #7 57 N3 #8 56 N4 #9 56 C5 #10 1 S2 #11 15 C6 #12 1 C7 #13 1 C8 #14 3 N5 #15 40 N6 #16 9 S3 #17 18 N7 #18 43 O1 #19 32 O2 #20 32 H1 #21 5 H2 #22 36 H3 #23 36 H4 #24 36 H5 #25 36 H6 #26 36 H7 #27 5 H8 #28 5 H9 #29 5 H10 #30 5 H11 #31 5 H12 #32 5 H13 #33 28 H14 #34 28 H15 #35 28 H16 #36 28 # symb S1 #1 STHI C1 #2 C5A N1 #3 N5B C2 #4 C5B C3 #5 C5A N2 #6 NGD+ C4 #7 CGD+ N3 #8 NGD+ N4 #9 NGD+ C5 #10 CR S2 #11 S C6 #12 CR C7 #13 CR C8 #14 C=N N5 #15 NC=N N6 #16 N=C S3 #17 SO2N N7 #18 NSO2 O1 #19 O2S O2 #20 O2S H1 #21 HC H2 #22 HGD+ H3 #23 HGD+ H4 #24 HGD+ H5 #25 HGD+ H6 #26 HGD+ H7 #27 HC H8 #28 HC H9 #29 HC H10 #30 HC H11 #31 HC H12 #32 HC H13 #33 HNCN H14 #34 HNCN H15 #35 HNSO H16 #36 HNSO # char S1 #1 -0.080 C1 #2 0.636 N1 #3 -0.565 C2 #4 0.046 C3 #5 -0.110 N2 #6 -0.775 C4 #7 1.200 N3 #8 -0.967 N4 #9 -0.967 C5 #10 0.411 S2 #11 -0.460 C6 #12 0.230 C7 #13 0.061 C8 #14 0.439 N5 #15 -0.850 N6 #16 -0.638 S3 #17 1.626 N7 #18 -0.978 O1 #19 -0.650 O2 #20 -0.650 H1 #21 0.150 H2 #22 0.450 H3 #23 0.450 H4 #24 0.450 H5 #25 0.450 H6 #26 0.450 H7 #27 0.000 H8 #28 0.000 H9 #29 0.000 H10 #30 0.000 H11 #31 0.000 H12 #32 0.000 H13 #33 0.400 H14 #34 0.400 H15 #35 0.420 H16 #36 0.420 # fchar S1 #1 0.000 C1 #2 0.000 N1 #3 0.000 C2 #4 0.000 C3 #5 0.000 N2 #6 0.333 C4 #7 0.000 N3 #8 0.333 N4 #9 0.333 C5 #10 0.000 S2 #11 0.000 C6 #12 0.000 C7 #13 0.000 C8 #14 0.000 N5 #15 0.000 N6 #16 0.000 S3 #17 0.000 N7 #18 0.000 O1 #19 0.000 O2 #20 0.000 H1 #21 0.000 H2 #22 0.000 H3 #23 0.000 H4 #24 0.000 H5 #25 0.000 H6 #26 0.000 H7 #27 0.000 H8 #28 0.000 H9 #29 0.000 H10 #30 0.000 H11 #31 0.000 H12 #32 0.000 H13 #33 0.000 H14 #34 0.000 H15 #35 0.000 H16 #36 0.000 model JATMEW RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty S1 #1 44 C1 #2 63 N1 #3 66 C2 #4 64 C3 #5 63 N2 #6 40 N3 #7 8 C4 #8 1 C5 #9 1 C6 #10 1 S2 #11 15 C7 #12 1 C8 #13 1 C9 #14 3 N4 #15 40 N5 #16 9 S3 #17 18 N6 #18 43 O1 #19 32 O2 #20 32 H1 #21 5 H2 #22 28 H3 #23 5 H4 #24 5 H5 #25 5 H6 #26 5 H7 #27 5 H8 #28 5 H9 #29 5 H10 #30 5 H11 #31 5 H12 #32 5 H13 #33 5 H14 #34 5 H15 #35 28 H16 #36 28 H17 #37 28 H18 #38 28 # symb S1 #1 STHI C1 #2 C5A N1 #3 N5B C2 #4 C5B C3 #5 C5A N2 #6 NC=N N3 #7 NR C4 #8 CR C5 #9 CR C6 #10 CR S2 #11 S C7 #12 CR C8 #13 CR C9 #14 C=N N4 #15 NC=N N5 #16 N=C S3 #17 SO2N N6 #18 NSO2 O1 #19 O2S O2 #20 O2S H1 #21 HC H2 #22 HNCN H3 #23 HC H4 #24 HC H5 #25 HC H6 #26 HC H7 #27 HC H8 #28 HC H9 #29 HC H10 #30 HC H11 #31 HC H12 #32 HC H13 #33 HC H14 #34 HC H15 #35 HNCN H16 #36 HNCN H17 #37 HNSO H18 #38 HNSO # char S1 #1 -0.080 C1 #2 0.462 N1 #3 -0.565 C2 #4 0.046 C3 #5 -0.110 N2 #6 -0.495 N3 #7 -0.529 C4 #8 0.270 C5 #9 0.270 C6 #10 0.411 S2 #11 -0.460 C7 #12 0.230 C8 #13 0.061 C9 #14 0.439 N4 #15 -0.850 N5 #16 -0.638 S3 #17 1.626 N6 #18 -0.978 O1 #19 -0.650 O2 #20 -0.650 H1 #21 0.150 H2 #22 0.400 H3 #23 0.000 H4 #24 0.000 H5 #25 0.000 H6 #26 0.000 H7 #27 0.000 H8 #28 0.000 H9 #29 0.000 H10 #30 0.000 H11 #31 0.000 H12 #32 0.000 H13 #33 0.000 H14 #34 0.000 H15 #35 0.400 H16 #36 0.400 H17 #37 0.420 H18 #38 0.420 # fchar S1 #1 0.000 C1 #2 0.000 N1 #3 0.000 C2 #4 0.000 C3 #5 0.000 N2 #6 0.000 N3 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 S2 #11 0.000 C7 #12 0.000 C8 #13 0.000 C9 #14 0.000 N4 #15 0.000 N5 #16 0.000 S3 #17 0.000 N6 #18 0.000 O1 #19 0.000 O2 #20 0.000 H1 #21 0.000 H2 #22 0.000 H3 #23 0.000 H4 #24 0.000 H5 #25 0.000 H6 #26 0.000 H7 #27 0.000 H8 #28 0.000 H9 #29 0.000 H10 #30 0.000 H11 #31 0.000 H12 #32 0.000 H13 #33 0.000 H14 #34 0.000 H15 #35 0.000 H16 #36 0.000 H17 #37 0.000 H18 #38 0.000 model JAVGAO RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty S1 #1 15 O1 #2 32 O2 #3 32 N1 #4 8 N2 #5 45 C1 #6 37 C2 #7 37 C3 #8 37 C4 #9 37 C5 #10 37 C6 #11 37 C7 #12 1 H1 #13 5 H2 #14 5 H3 #15 5 H4 #16 5 H5 #17 5 H6 #18 5 H7 #19 5 C7C #20 1 H5C #21 5 H6C #22 5 H7C #23 5 # symb S1 #1 S O1 #2 O2N O2 #3 O2N N1 #4 NR N2 #5 NO2 C1 #6 CB C2 #7 CB C3 #8 CB C4 #9 CB C5 #10 CB C6 #11 CB C7 #12 CR H1 #13 HC H2 #14 HC H3 #15 HC H4 #16 HC H5 #17 HC H6 #18 HC H7 #19 HC C7C #20 CR H5C #21 HC H6C #22 HC H7C #23 HC # char S1 #1 -0.085 O1 #2 -0.520 O2 #3 -0.520 N1 #4 -0.557 N2 #5 0.907 C1 #6 0.102 C2 #7 0.133 C3 #8 -0.150 C4 #9 -0.150 C5 #10 -0.150 C6 #11 -0.150 C7 #12 0.270 H1 #13 0.150 H2 #14 0.150 H3 #15 0.150 H4 #16 0.150 H5 #17 0.000 H6 #18 0.000 H7 #19 0.000 C7C #20 0.270 H5C #21 0.000 H6C #22 0.000 H7C #23 0.000 # fchar S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 N1 #4 0.000 N2 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000 C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 C7 #12 0.000 H1 #13 0.000 H2 #14 0.000 H3 #15 0.000 H4 #16 0.000 H5 #17 0.000 H6 #18 0.000 H7 #19 0.000 C7C #20 0.000 H5C #21 0.000 H6C #22 0.000 H7C #23 0.000 model JAWJIA RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 1 SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 7 PI PAIR ON SP2-N 9 SUBRING 2 has 6 PI electrons RING 2 HAS 1 SUBRINGS PI PAIR ON O OR S 21 SUBRING 1 has 2 PI electrons # ty N1 #1 10 C1 #2 3 N2 #3 9 C2 #4 2 C3 #5 2 C4 #6 3 N3 #7 10 C5 #8 3 N4 #9 10 N5 #10 40 O1 #11 7 C6 #12 1 O2 #13 7 C7 #14 1 C8 #15 1 C9 #16 1 C10 #17 1 C11 #18 1 O3 #19 6 O4 #20 6 O5 #21 6 O6 #22 6 H1 #23 28 H2 #24 28 H3 #25 28 H4 #26 5 H5 #27 5 H6 #28 5 H7 #29 5 H8 #30 5 H9 #31 5 H10 #32 5 H11 #33 5 H12 #34 5 H13 #35 21 H14 #36 21 H15 #37 21 # symb N1 #1 NC=O C1 #2 CGD N2 #3 N=C C2 #4 C=C C3 #5 C=C C4 #6 C=ON N3 #7 NC=O C5 #8 CONN N4 #9 NC=O N5 #10 NC=N O1 #11 O=CN C6 #12 CR O2 #13 O=CN C7 #14 CR C8 #15 CR C9 #16 CR C10 #17 CR C11 #18 CR O3 #19 OR O4 #20 OR O5 #21 OR O6 #22 OR H1 #23 HNCO H2 #24 HNCN H3 #25 HNCN H4 #26 HC H5 #27 HC H6 #28 HC H7 #29 HC H8 #30 HC H9 #31 HC H10 #32 HC H11 #33 HC H12 #34 HC H13 #35 HOR H14 #36 HOR H15 #37 HOR # char N1 #1 -0.490 C1 #2 0.560 N2 #3 -0.621 C2 #4 0.280 C3 #5 0.123 C4 #6 0.616 N3 #7 -0.469 C5 #8 0.690 N4 #9 -0.469 N5 #10 -0.850 O1 #11 -0.570 C6 #12 0.300 O2 #13 -0.570 C7 #14 0.580 C8 #15 0.280 C9 #16 0.280 C10 #17 0.280 C11 #18 0.280 O3 #19 -0.680 O4 #20 -0.680 O5 #21 -0.560 O6 #22 -0.680 H1 #23 0.370 H2 #24 0.400 H3 #25 0.400 H4 #26 0.000 H5 #27 0.000 H6 #28 0.000 H7 #29 0.000 H8 #30 0.000 H9 #31 0.000 H10 #32 0.000 H11 #33 0.000 H12 #34 0.000 H13 #35 0.400 H14 #36 0.400 H15 #37 0.400 # fchar N1 #1 0.000 C1 #2 0.000 N2 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 N3 #7 0.000 C5 #8 0.000 N4 #9 0.000 N5 #10 0.000 O1 #11 0.000 C6 #12 0.000 O2 #13 0.000 C7 #14 0.000 C8 #15 0.000 C9 #16 0.000 C10 #17 0.000 C11 #18 0.000 O3 #19 0.000 O4 #20 0.000 O5 #21 0.000 O6 #22 0.000 H1 #23 0.000 H2 #24 0.000 H3 #25 0.000 H4 #26 0.000 H5 #27 0.000 H6 #28 0.000 H7 #29 0.000 H8 #30 0.000 H9 #31 0.000 H10 #32 0.000 H11 #33 0.000 H12 #34 0.000 H13 #35 0.000 H14 #36 0.000 H15 #37 0.000 model JAWMAV RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 4-MEMBERED RING # ty O1 #1 6 N1 #2 8 C1 #3 20 C2 #4 20 H1 #5 5 H2 #6 5 H3 #7 5 H4 #8 23 H5 #9 21 C2G #10 20 H2G #11 5 H3G #12 5 # symb O1 #1 OR N1 #2 NR C1 #3 CR4R C2 #4 CR4R H1 #5 HC H2 #6 HC H3 #7 HC H4 #8 HNR H5 #9 HOR C2G #10 CR4R H2G #11 HC H3G #12 HC # char O1 #1 -0.658 N1 #2 -0.779 C1 #3 0.258 C2 #4 0.210 H1 #5 0.000 H2 #6 0.000 H3 #7 0.000 H4 #8 0.360 H5 #9 0.400 C2G #10 0.210 H2G #11 0.000 H3G #12 0.000 # fchar O1 #1 0.000 N1 #2 0.000 C1 #3 0.000 C2 #4 0.000 H1 #5 0.000 H2 #6 0.000 H3 #7 0.000 H4 #8 0.000 H5 #9 0.000 C2G #10 0.000 H2G #11 0.000 H3G #12 0.000 model JAWVEI RING 1 HAS 2 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING SUBRING 2 has 0 PI electrons # ty O1 #1 6 O2 #2 6 O3 #3 6 C1 #4 2 C2 #5 1 C3 #6 22 C4 #7 22 C5 #8 1 C6 #9 1 C7 #10 4 C8 #11 2 C9 #12 2 C10 #13 2 C11 #14 1 H1 #15 21 H2 #16 21 H3 #17 5 H4 #18 5 H5 #19 5 H6 #20 5 H7 #21 5 H8 #22 5 H9 #23 5 H10 #24 5 H11 #25 5 H12 #26 5 H13 #27 5 H14 #28 5 # symb O1 #1 OR O2 #2 OR O3 #3 OR C1 #4 C=C C2 #5 CR C3 #6 CR3R C4 #7 CR3R C5 #8 CR C6 #9 CR C7 #10 =C= C8 #11 C=C C9 #12 C=C C10 #13 C=C C11 #14 CR H1 #15 HOR H2 #16 HOR H3 #17 HC H4 #18 HC H5 #19 HC H6 #20 HC H7 #21 HC H8 #22 HC H9 #23 HC H10 #24 HC H11 #25 HC H12 #26 HC H13 #27 HC H14 #28 HC # char O1 #1 -0.680 O2 #2 -0.296 O3 #3 -0.680 C1 #4 -0.211 C2 #5 0.513 C3 #6 -0.047 C4 #7 -0.047 C5 #8 0.375 C6 #9 0.138 C7 #10 -0.130 C8 #11 -0.085 C9 #12 -0.138 C10 #13 -0.300 C11 #14 0.138 H1 #15 0.400 H2 #16 0.400 H3 #17 0.000 H4 #18 0.100 H5 #19 0.100 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 H9 #23 0.150 H10 #24 0.150 H11 #25 0.150 H12 #26 0.000 H13 #27 0.000 H14 #28 0.000 # fchar O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 C1 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 C9 #12 0.000 C10 #13 0.000 C11 #14 0.000 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 H9 #23 0.000 H10 #24 0.000 H11 #25 0.000 H12 #26 0.000 H13 #27 0.000 H14 #28 0.000 model JAWZEM RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 6 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS PI PAIR ON SP2-N 4 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty P1 #1 25 O1 #2 32 O2 #3 32 N1 #4 39 N2 #5 66 N3 #6 39 N4 #7 66 C1 #8 63 C2 #9 63 C3 #10 64 C4 #11 63 C5 #12 64 C6 #13 63 H1 #14 5 H2 #15 5 H3 #16 23 H4 #17 5 H5 #18 5 H6 #19 23 # symb P1 #1 PO2 O1 #2 O2P O2 #3 O2P N1 #4 NPYL N2 #5 N5B N3 #6 NPYL N4 #7 N5B C1 #8 C5A C2 #9 C5A C3 #10 C5B C4 #11 C5A C5 #12 C5B C6 #13 C5A H1 #14 HC H2 #15 HC H3 #16 HPYL H4 #17 HC H5 #18 HC H6 #19 HPYL # char P1 #1 1.284 O1 #2 -0.950 O2 #3 -0.950 N1 #4 0.033 N2 #5 -0.565 N3 #6 0.033 N4 #7 -0.565 C1 #8 -0.006 C2 #9 -0.302 C3 #10 0.077 C4 #11 -0.006 C5 #12 0.077 C6 #13 -0.302 H1 #14 0.150 H2 #15 0.150 H3 #16 0.270 H4 #17 0.150 H5 #18 0.150 H6 #19 0.270 # fchar P1 #1 0.000 O1 #2 -0.500 O2 #3 -0.500 N1 #4 0.000 N2 #5 0.000 N3 #6 0.000 N4 #7 0.000 C1 #8 0.000 C2 #9 0.000 C3 #10 0.000 C4 #11 0.000 C5 #12 0.000 C6 #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000 H4 #17 0.000 H5 #18 0.000 H6 #19 0.000 model JAZGOG RING 1 HAS 4 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING PI PAIR ON SP2-N 7 SUBRING 2 has 2 PI electrons PI PAIR ON O OR S 6 SUBRING 3 has 2 PI electrons SUBRING 4 has 0 PI electrons # ty S1 #1 18 O1 #2 32 O2 #3 32 O3 #4 6 O4 #5 7 O5 #6 6 N1 #7 43 C1 #8 3 C2 #9 22 C3 #10 1 C4 #11 1 C5 #12 1 C6 #13 1 C7 #14 1 C8 #15 1 C9 #16 1 C10 #17 1 H1 #18 5 H2 #19 5 H3 #20 5 H4 #21 5 H5 #22 5 H6 #23 5 H7 #24 5 H8 #25 5 H9 #26 5 H10 #27 5 H11 #28 5 H12 #29 5 H13 #30 5 # symb S1 #1 SO2N O1 #2 O2S O2 #3 O2S O3 #4 OR O4 #5 O=CO O5 #6 OC=O N1 #7 NSO2 C1 #8 COO C2 #9 CR3R C3 #10 CR C4 #11 CR C5 #12 CR C6 #13 CR C7 #14 CR C8 #15 CR C9 #16 CR C10 #17 CR H1 #18 HC H2 #19 HC H3 #20 HC H4 #21 HC H5 #22 HC H6 #23 HC H7 #24 HC H8 #25 HC H9 #26 HC H10 #27 HC H11 #28 HC H12 #29 HC H13 #30 HC # char S1 #1 1.333 O1 #2 -0.650 O2 #3 -0.650 O3 #4 -0.065 O4 #5 -0.570 O5 #6 -0.430 N1 #7 -0.452 C1 #8 0.720 C2 #9 0.284 C3 #10 0.095 C4 #11 0.000 C5 #12 0.000 C6 #13 0.280 C7 #14 0.000 C8 #15 0.000 C9 #16 0.000 C10 #17 0.105 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000 H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000 H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 H11 #28 0.000 H12 #29 0.000 H13 #30 0.000 # fchar S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 O3 #4 0.000 O4 #5 0.000 O5 #6 0.000 N1 #7 0.000 C1 #8 0.000 C2 #9 0.000 C3 #10 0.000 C4 #11 0.000 C5 #12 0.000 C6 #13 0.000 C7 #14 0.000 C8 #15 0.000 C9 #16 0.000 C10 #17 0.000 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000 H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000 H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 H11 #28 0.000 H12 #29 0.000 H13 #30 0.000 model JAZVIP10 RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 1 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS PI PAIR ON O OR S 16 SUBRING 1 has 2 PI electrons # ty N1 #1 39 N2 #2 65 C1 #3 64 N3 #4 66 C2 #5 63 C3 #6 3 S1 #7 16 N4 #8 10 C4 #9 1 C5 #10 1 C6 #11 1 C7 #12 1 C8 #13 1 O1 #14 6 O2 #15 6 O3 #16 6 O4 #17 6 S2 #18 18 O5 #19 32 O6 #20 32 N5 #21 43 H1 #22 5 H2 #23 28 H3 #24 28 H4 #25 5 H5 #26 5 H6 #27 5 H7 #28 5 H8 #29 5 H9 #30 5 H10 #31 21 H11 #32 21 H12 #33 28 H13 #34 28 # symb N1 #1 NPYL N2 #2 N5A C1 #3 C5B N3 #4 N5B C2 #5 C5A C3 #6 C=SN S1 #7 S=C N4 #8 NC=S C4 #9 CR C5 #10 CR C6 #11 CR C7 #12 CR C8 #13 CR O1 #14 OR O2 #15 OR O3 #16 OR O4 #17 OSO2 S2 #18 SO3 O5 #19 O2S O6 #20 O2S N5 #21 NSO3 H1 #22 HC H2 #23 HNCS H3 #24 HNCS H4 #25 HC H5 #26 HC H6 #27 HC H7 #28 HC H8 #29 HC H9 #30 HC H10 #31 HOR H11 #32 HOR H12 #33 HNSO H13 #34 HNSO # char N1 #1 0.314 N2 #2 -0.707 C1 #3 0.430 N3 #4 -0.565 C2 #5 0.037 C3 #6 0.526 S1 #7 -0.380 N4 #8 -0.800 C4 #9 0.536 C5 #10 0.280 C6 #11 0.280 C7 #12 0.280 C8 #13 0.280 O1 #14 -0.680 O2 #15 -0.680 O3 #16 -0.560 O4 #17 -0.464 S2 #18 1.622 O5 #19 -0.650 O6 #20 -0.650 N5 #21 -0.978 H1 #22 0.150 H2 #23 0.370 H3 #24 0.370 H4 #25 0.000 H5 #26 0.000 H6 #27 0.000 H7 #28 0.000 H8 #29 0.000 H9 #30 0.000 H10 #31 0.400 H11 #32 0.400 H12 #33 0.420 H13 #34 0.420 # fchar N1 #1 0.000 N2 #2 0.000 C1 #3 0.000 N3 #4 0.000 C2 #5 0.000 C3 #6 0.000 S1 #7 0.000 N4 #8 0.000 C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 C7 #12 0.000 C8 #13 0.000 O1 #14 0.000 O2 #15 0.000 O3 #16 0.000 O4 #17 0.000 S2 #18 0.000 O5 #19 0.000 O6 #20 0.000 N5 #21 0.000 H1 #22 0.000 H2 #23 0.000 H3 #24 0.000 H4 #25 0.000 H5 #26 0.000 H6 #27 0.000 H7 #28 0.000 H8 #29 0.000 H9 #30 0.000 H10 #31 0.000 H11 #32 0.000 H12 #33 0.000 H13 #34 0.000 model JAZZOZ10 RING 1 HAS 2 SUBRINGS SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 9 SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 2 IS AROMATIC RING 2 HAS 1 SUBRINGS PI PAIR ON O OR S 22 SUBRING 1 has 2 PI electrons # ty N1 #1 38 C1 #2 37 N2 #3 38 C2 #4 63 C3 #5 64 C4 #6 37 N3 #7 66 C5 #8 63 N4 #9 39 N5 #10 40 S1 #11 18 O1 #12 32 O2 #13 32 N6 #14 43 C6 #15 1 C7 #16 1 C8 #17 1 C9 #18 1 C10 #19 1 O3 #20 6 O4 #21 6 O5 #22 6 O6 #23 6 H1 #24 5 H2 #25 28 H3 #26 28 H4 #27 28 H5 #28 28 H6 #29 5 H7 #30 5 H8 #31 5 H9 #32 5 H10 #33 5 H11 #34 5 H12 #35 21 H13 #36 21 H14 #37 21 # symb N1 #1 NPYD C1 #2 CB N2 #3 NPYD C2 #4 C5A C3 #5 C5B C4 #6 CB N3 #7 N5B C5 #8 C5A N4 #9 NPYL N5 #10 NC=N S1 #11 SO2N O1 #12 O2S O2 #13 O2S N6 #14 NSO2 C6 #15 CR C7 #16 CR C8 #17 CR C9 #18 CR C10 #19 CR O3 #20 OR O4 #21 OR O5 #22 OR O6 #23 OR H1 #24 HC H2 #25 HNCN H3 #26 HNCN H4 #27 HNSO H5 #28 HNSO H6 #29 HC H7 #30 HC H8 #31 HC H9 #32 HC H10 #33 HC H11 #34 HC H12 #35 HOR H13 #36 HOR H14 #37 HOR # char N1 #1 -0.620 C1 #2 0.720 N2 #3 -0.567 C2 #4 0.105 C3 #5 0.227 C4 #6 0.301 N3 #7 -0.565 C5 #8 0.037 N4 #9 0.048 N5 #10 -0.900 S1 #11 1.447 O1 #12 -0.650 O2 #13 -0.650 N6 #14 -0.978 C6 #15 0.536 C7 #16 0.280 C8 #17 0.280 C9 #18 0.280 C10 #19 0.280 O3 #20 -0.680 O4 #21 -0.680 O5 #22 -0.560 O6 #23 -0.680 H1 #24 0.150 H2 #25 0.400 H3 #26 0.400 H4 #27 0.420 H5 #28 0.420 H6 #29 0.000 H7 #30 0.000 H8 #31 0.000 H9 #32 0.000 H10 #33 0.000 H11 #34 0.000 H12 #35 0.400 H13 #36 0.400 H14 #37 0.400 # fchar N1 #1 0.000 C1 #2 0.000 N2 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 N3 #7 0.000 C5 #8 0.000 N4 #9 0.000 N5 #10 0.000 S1 #11 0.000 O1 #12 0.000 O2 #13 0.000 N6 #14 0.000 C6 #15 0.000 C7 #16 0.000 C8 #17 0.000 C9 #18 0.000 C10 #19 0.000 O3 #20 0.000 O4 #21 0.000 O5 #22 0.000 O6 #23 0.000 H1 #24 0.000 H2 #25 0.000 H3 #26 0.000 H4 #27 0.000 H5 #28 0.000 H6 #29 0.000 H7 #30 0.000 H8 #31 0.000 H9 #32 0.000 H10 #33 0.000 H11 #34 0.000 H12 #35 0.000 H13 #36 0.000 H14 #37 0.000 model JEBFEB01 RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 3 PI PAIR ON SP2-N 21 SUBRING 1 has 4 PI electrons SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty P1 #1 25 O1 #2 32 N1 #3 40 C1 #4 37 C2 #5 37 C3 #6 37 C4 #7 37 C5 #8 37 C6 #9 37 C7 #10 37 C8 #11 37 C9 #12 37 H1 #13 28 H2 #14 5 H3 #15 5 H4 #16 5 H5 #17 5 H6 #18 5 H7 #19 5 H8 #20 5 N1B #21 40 C7B #22 37 C9B #23 37 H1B #24 28 C8B #25 37 H8B #26 5 H7B #27 5 # symb P1 #1 PO O1 #2 OP N1 #3 NC=C C1 #4 CB C2 #5 CB C3 #6 CB C4 #7 CB C5 #8 CB C6 #9 CB C7 #10 CB C8 #11 CB C9 #12 CB H1 #13 HNCC H2 #14 HC H3 #15 HC H4 #16 HC H5 #17 HC H6 #18 HC H7 #19 HC H8 #20 HC N1B #21 NC=C C7B #22 CB C9B #23 CB H1B #24 HNCC C8B #25 CB H8B #26 HC H7B #27 HC # char P1 #1 1.391 O1 #2 -0.700 N1 #3 -0.776 C1 #4 -0.139 C2 #5 -0.150 C3 #6 -0.150 C4 #7 -0.150 C5 #8 -0.150 C6 #9 -0.150 C7 #10 0.100 C8 #11 -0.150 C9 #12 -0.150 H1 #13 0.400 H2 #14 0.150 H3 #15 0.150 H4 #16 0.150 H5 #17 0.150 H6 #18 0.150 H7 #19 0.150 H8 #20 0.150 N1B #21 -0.776 C7B #22 0.100 C9B #23 -0.150 H1B #24 0.400 C8B #25 -0.150 H8B #26 0.150 H7B #27 0.150 # fchar P1 #1 0.000 O1 #2 0.000 N1 #3 0.000 C1 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 C9 #12 0.000 H1 #13 0.000 H2 #14 0.000 H3 #15 0.000 H4 #16 0.000 H5 #17 0.000 H6 #18 0.000 H7 #19 0.000 H8 #20 0.000 N1B #21 0.000 C7B #22 0.000 C9B #23 0.000 H1B #24 0.000 C8B #25 0.000 H8B #26 0.000 H7B #27 0.000 model JECVES RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 1 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING # ty N1 #1 39 C1 #2 63 N2 #3 66 C2 #4 64 C3 #5 63 N3 #6 45 O1 #7 32 O2 #8 32 C4 #9 1 C5 #10 1 O3 #11 6 C6 #12 1 N4 #13 8 C7 #14 22 C8 #15 22 C9 #16 1 H1 #17 5 H2 #18 5 H3 #19 5 H4 #20 5 H5 #21 5 H6 #22 21 H7 #23 5 H8 #24 5 H9 #25 5 H10 #26 5 H11 #27 5 H12 #28 5 H13 #29 5 H14 #30 5 # symb N1 #1 NPYL C1 #2 C5A N2 #3 N5B C2 #4 C5B C3 #5 C5A N3 #6 NO2 O1 #7 O2N O2 #8 O2N C4 #9 CR C5 #10 CR O3 #11 OR C6 #12 CR N4 #13 NR C7 #14 CR3R C8 #15 CR3R C9 #16 CR H1 #17 HC H2 #18 HC H3 #19 HC H4 #20 HC H5 #21 HC H6 #22 HOR H7 #23 HC H8 #24 HC H9 #25 HC H10 #26 HC H11 #27 HC H12 #28 HC H13 #29 HC H14 #30 HC # char N1 #1 0.048 C1 #2 0.267 N2 #3 -0.565 C2 #4 0.077 C3 #5 -0.302 N3 #6 0.960 O1 #7 -0.520 O2 #8 -0.520 C4 #9 0.256 C5 #10 0.280 O3 #11 -0.680 C6 #12 0.270 N4 #13 -0.586 C7 #14 -0.042 C8 #15 -0.037 C9 #16 0.095 H1 #17 0.150 H2 #18 0.150 H3 #19 0.000 H4 #20 0.000 H5 #21 0.000 H6 #22 0.400 H7 #23 0.000 H8 #24 0.000 H9 #25 0.100 H10 #26 0.100 H11 #27 0.100 H12 #28 0.000 H13 #29 0.000 H14 #30 0.000 # fchar N1 #1 0.000 C1 #2 0.000 N2 #3 0.000 C2 #4 0.000 C3 #5 0.000 N3 #6 0.000 O1 #7 0.000 O2 #8 0.000 C4 #9 0.000 C5 #10 0.000 O3 #11 0.000 C6 #12 0.000 N4 #13 0.000 C7 #14 0.000 C8 #15 0.000 C9 #16 0.000 H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000 H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 H10 #26 0.000 H11 #27 0.000 H12 #28 0.000 H13 #29 0.000 H14 #30 0.000 model JECVUI # ty C1 #1 1 C2 #2 3 O1 #3 7 N1 #4 10 O2 #5 6 C3 #6 3 O3 #7 7 N2 #8 10 C4 #9 1 C5 #10 3 O4 #11 7 N3 #12 10 C6 #13 1 H1 #14 5 H2 #15 5 H3 #16 5 H4 #17 28 H5 #18 5 H6 #19 5 H7 #20 5 H8 #21 28 H9 #22 5 H10 #23 5 H11 #24 5 # symb C1 #1 CR C2 #2 C=ON O1 #3 O=CN N1 #4 NC=O O2 #5 OC=O C3 #6 C=ON O3 #7 O=CN N2 #8 NC=O C4 #9 CR C5 #10 CONN O4 #11 O=CN N3 #12 NC=O C6 #13 CR H1 #14 HC H2 #15 HC H3 #16 HC H4 #17 HNCO H5 #18 HC H6 #19 HC H7 #20 HC H8 #21 HNCO H9 #22 HC H10 #23 HC H11 #24 HC # char C1 #1 0.061 C2 #2 0.569 O1 #3 -0.570 N1 #4 -0.084 O2 #5 -0.185 C3 #6 0.780 O3 #7 -0.570 N2 #8 -0.730 C4 #9 0.300 C5 #10 0.690 O4 #11 -0.570 N3 #12 -0.730 C6 #13 0.300 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000 H4 #17 0.370 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000 H8 #21 0.370 H9 #22 0.000 H10 #23 0.000 H11 #24 0.000 # fchar C1 #1 0.000 C2 #2 0.000 O1 #3 0.000 N1 #4 0.000 O2 #5 0.000 C3 #6 0.000 O3 #7 0.000 N2 #8 0.000 C4 #9 0.000 C5 #10 0.000 O4 #11 0.000 N3 #12 0.000 C6 #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000 H4 #17 0.000 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000 H8 #21 0.000 H9 #22 0.000 H10 #23 0.000 H11 #24 0.000 model JECYIZ RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 3 PI PAIR ON SP2-N 4 SUBRING 1 has 4 PI electrons SUBRING 2 has 0 PI electrons # ty P1 #1 25 O1 #2 32 N1 #3 8 N2 #4 8 N3 #5 9 N4 #6 53 N5 #7 47 C1 #8 1 C2 #9 1 C3 #10 1 C4 #11 1 C5 #12 1 C6 #13 1 C7 #14 1 C8 #15 1 C9 #16 1 C10 #17 1 C11 #18 1 H1 #19 5 H2 #20 5 H3 #21 5 H4 #22 5 H5 #23 5 H6 #24 5 H7 #25 5 H8 #26 5 H9 #27 5 H10 #28 5 H11 #29 5 H12 #30 5 H13 #31 5 H14 #32 5 H15 #33 5 H16 #34 5 H17 #35 5 H18 #36 5 H19 #37 5 H20 #38 5 H21 #39 5 H22 #40 5 # symb P1 #1 PO O1 #2 OP N1 #3 NR N2 #4 NR N3 #5 N=N N4 #6 =N= N5 #7 NAZT C1 #8 CR C2 #9 CR C3 #10 CR C4 #11 CR C5 #12 CR C6 #13 CR C7 #14 CR C8 #15 CR C9 #16 CR C10 #17 CR C11 #18 CR H1 #19 HC H2 #20 HC H3 #21 HC H4 #22 HC H5 #23 HC H6 #24 HC H7 #25 HC H8 #26 HC H9 #27 HC H10 #28 HC H11 #29 HC H12 #30 HC H13 #31 HC H14 #32 HC H15 #33 HC H16 #34 HC H17 #35 HC H18 #36 HC H19 #37 HC H20 #38 HC H21 #39 HC H22 #40 HC # char P1 #1 1.236 O1 #2 -0.700 N1 #3 -0.808 N2 #4 -0.808 N3 #5 -0.564 N4 #6 0.688 N5 #7 -0.370 C1 #8 0.270 C2 #9 0.000 C3 #10 0.000 C4 #11 0.000 C5 #12 0.000 C6 #13 0.270 C7 #14 0.270 C8 #15 0.270 C9 #16 0.246 C10 #17 0.000 C11 #18 0.000 H1 #19 0.000 H2 #20 0.000 H3 #21 0.000 H4 #22 0.000 H5 #23 0.000 H6 #24 0.000 H7 #25 0.000 H8 #26 0.000 H9 #27 0.000 H10 #28 0.000 H11 #29 0.000 H12 #30 0.000 H13 #31 0.000 H14 #32 0.000 H15 #33 0.000 H16 #34 0.000 H17 #35 0.000 H18 #36 0.000 H19 #37 0.000 H20 #38 0.000 H21 #39 0.000 H22 #40 0.000 # fchar P1 #1 0.000 O1 #2 0.000 N1 #3 0.000 N2 #4 0.000 N3 #5 0.000 N4 #6 0.000 N5 #7 0.000 C1 #8 0.000 C2 #9 0.000 C3 #10 0.000 C4 #11 0.000 C5 #12 0.000 C6 #13 0.000 C7 #14 0.000 C8 #15 0.000 C9 #16 0.000 C10 #17 0.000 C11 #18 0.000 H1 #19 0.000 H2 #20 0.000 H3 #21 0.000 H4 #22 0.000 H5 #23 0.000 H6 #24 0.000 H7 #25 0.000 H8 #26 0.000 H9 #27 0.000 H10 #28 0.000 H11 #29 0.000 H12 #30 0.000 H13 #31 0.000 H14 #32 0.000 H15 #33 0.000 H16 #34 0.000 H17 #35 0.000 H18 #36 0.000 H19 #37 0.000 H20 #38 0.000 H21 #39 0.000 H22 #40 0.000 model JEFRAN RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 6 PI electrons # ty S1 #1 15 S2 #2 16 N1 #3 9 N2 #4 9 N3 #5 9 N4 #6 10 N5 #7 40 N6 #8 40 C1 #9 3 C2 #10 3 C3 #11 3 C4 #12 3 C5 #13 1 C6 #14 1 C7 #15 1 C8 #16 1 C9 #17 1 C10 #18 1 H1 #19 5 H2 #20 5 H3 #21 5 H4 #22 5 H5 #23 5 H6 #24 5 H7 #25 5 H8 #26 5 H9 #27 5 H10 #28 5 H11 #29 5 H12 #30 5 H13 #31 5 H14 #32 5 H15 #33 5 H16 #34 5 H17 #35 5 H18 #36 5 # symb S1 #1 S S2 #2 S=C N1 #3 N=C N2 #4 N=C N3 #5 N=C N4 #6 NC=S N5 #7 NC=N N6 #8 NC=N C1 #9 C=N C2 #10 C=N C3 #11 C=N C4 #12 C=SN C5 #13 CR C6 #14 CR C7 #15 CR C8 #16 CR C9 #17 CR C10 #18 CR H1 #19 HC H2 #20 HC H3 #21 HC H4 #22 HC H5 #23 HC H6 #24 HC H7 #25 HC H8 #26 HC H9 #27 HC H10 #28 HC H11 #29 HC H12 #30 HC H13 #31 HC H14 #32 HC H15 #33 HC H16 #34 HC H17 #35 HC H18 #36 HC # char S1 #1 -0.282 S2 #2 -0.380 N1 #3 -0.661 N2 #4 -0.661 N3 #5 -0.661 N4 #6 -0.660 N5 #7 -0.788 N6 #8 -0.788 C1 #9 0.641 C2 #10 0.641 C3 #11 0.872 C4 #12 0.651 C5 #13 0.300 C6 #14 0.300 C7 #15 0.369 C8 #16 0.369 C9 #17 0.369 C10 #18 0.369 H1 #19 0.000 H2 #20 0.000 H3 #21 0.000 H4 #22 0.000 H5 #23 0.000 H6 #24 0.000 H7 #25 0.000 H8 #26 0.000 H9 #27 0.000 H10 #28 0.000 H11 #29 0.000 H12 #30 0.000 H13 #31 0.000 H14 #32 0.000 H15 #33 0.000 H16 #34 0.000 H17 #35 0.000 H18 #36 0.000 # fchar S1 #1 0.000 S2 #2 0.000 N1 #3 0.000 N2 #4 0.000 N3 #5 0.000 N4 #6 0.000 N5 #7 0.000 N6 #8 0.000 C1 #9 0.000 C2 #10 0.000 C3 #11 0.000 C4 #12 0.000 C5 #13 0.000 C6 #14 0.000 C7 #15 0.000 C8 #16 0.000 C9 #17 0.000 C10 #18 0.000 H1 #19 0.000 H2 #20 0.000 H3 #21 0.000 H4 #22 0.000 H5 #23 0.000 H6 #24 0.000 H7 #25 0.000 H8 #26 0.000 H9 #27 0.000 H10 #28 0.000 H11 #29 0.000 H12 #30 0.000 H13 #31 0.000 H14 #32 0.000 H15 #33 0.000 H16 #34 0.000 H17 #35 0.000 H18 #36 0.000 model JEHCUU01 RING 1 HAS 2 SUBRINGS SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 9 SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 2 IS AROMATIC # ty N1 #1 38 C1 #2 37 N2 #3 38 C2 #4 63 C3 #5 64 C4 #6 37 N3 #7 66 C5 #8 63 N4 #9 39 N5 #10 40 O1 #11 6 C6 #12 1 C7 #13 1 H1 #14 28 H2 #15 28 H4 #16 5 H5 #17 5 H6 #18 5 H7 #19 5 H8 #20 5 H9 #21 5 H3 #22 5 # symb N1 #1 NPYD C1 #2 CB N2 #3 NPYD C2 #4 C5A C3 #5 C5B C4 #6 CB N3 #7 N5B C5 #8 C5A N4 #9 NPYL N5 #10 NC=N O1 #11 OC=N C6 #12 CR C7 #13 CR H1 #14 HNCN H2 #15 HNCN H4 #16 HC H5 #17 HC H6 #18 HC H7 #19 HC H8 #20 HC H9 #21 HC H3 #22 HC # char N1 #1 -0.620 C1 #2 0.720 N2 #3 -0.567 C2 #4 0.105 C3 #5 0.227 C4 #6 0.393 N3 #7 -0.565 C5 #8 0.037 N4 #9 0.048 N5 #10 -0.900 O1 #11 -0.363 C6 #12 0.280 C7 #13 0.256 H1 #14 0.400 H2 #15 0.400 H4 #16 0.000 H5 #17 0.000 H6 #18 0.150 H7 #19 0.000 H8 #20 0.000 H9 #21 0.000 H3 #22 0.000 # fchar N1 #1 0.000 C1 #2 0.000 N2 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 N3 #7 0.000 C5 #8 0.000 N4 #9 0.000 N5 #10 0.000 O1 #11 0.000 C6 #12 0.000 C7 #13 0.000 H1 #14 0.000 H2 #15 0.000 H4 #16 0.000 H5 #17 0.000 H6 #18 0.000 H7 #19 0.000 H8 #20 0.000 H9 #21 0.000 H3 #22 0.000 model JEHXOJ RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty S2 #1 18 O4 #2 32 O5 #3 32 N1 #4 43 N2 #5 34 C7 #6 37 C8 #7 37 C9 #8 37 C10 #9 37 C11 #10 37 C12 #11 37 H1 #12 28 H2 #13 36 H3 #14 36 H4 #15 36 H10 #16 5 H11 #17 5 H12 #18 5 H13 #19 5 H14 #20 5 # symb S2 #1 SO2N O4 #2 O2S O5 #3 O2S N1 #4 NSO2 N2 #5 NR+ C7 #6 CB C8 #7 CB C9 #8 CB C10 #9 CB C11 #10 CB C12 #11 CB H1 #12 HNSO H2 #13 HNR+ H3 #14 HNR+ H4 #15 HNR+ H10 #16 HC H11 #17 HC H12 #18 HC H13 #19 HC H14 #20 HC # char S2 #1 1.447 O4 #2 -0.650 O5 #3 -0.650 N1 #4 -0.393 N2 #5 -0.515 C7 #6 -0.009 C8 #7 -0.150 C9 #8 -0.150 C10 #9 -0.150 C11 #10 -0.150 C12 #11 -0.150 H1 #12 0.420 H2 #13 0.450 H3 #14 0.450 H4 #15 0.450 H10 #16 0.150 H11 #17 0.150 H12 #18 0.150 H13 #19 0.150 H14 #20 0.150 # fchar S2 #1 0.000 O4 #2 0.000 O5 #3 0.000 N1 #4 0.000 N2 #5 1.000 C7 #6 0.000 C8 #7 0.000 C9 #8 0.000 C10 #9 0.000 C11 #10 0.000 C12 #11 0.000 H1 #12 0.000 H2 #13 0.000 H3 #14 0.000 H4 #15 0.000 H10 #16 0.000 H11 #17 0.000 H12 #18 0.000 H13 #19 0.000 H14 #20 0.000 model JELKUG RING 1 HAS 1 SUBRINGS SUBRING 1 has 0 PI electrons # ty CL1 #1 12 CL2 #2 12 P1 #3 25 O1 #4 32 O2 #5 6 C1 #6 1 C2 #7 1 C3 #8 1 C4 #9 1 C5 #10 1 C6 #11 1 H1 #12 21 H2 #13 5 H3 #14 5 H4 #15 5 H5 #16 5 H6 #17 5 H7 #18 5 H8 #19 5 H9 #20 5 H10 #21 5 H11 #22 5 # symb CL1 #1 CL CL2 #2 CL P1 #3 PO O1 #4 OP O2 #5 OR C1 #6 CR C2 #7 CR C3 #8 CR C4 #9 CR C5 #10 CR C6 #11 CR H1 #12 HOR H2 #13 HC H3 #14 HC H4 #15 HC H5 #16 HC H6 #17 HC H7 #18 HC H8 #19 HC H9 #20 HC H10 #21 HC H11 #22 HC # char CL1 #1 -0.316 CL2 #2 -0.316 P1 #3 1.332 O1 #4 -0.700 O2 #5 -0.680 C1 #6 0.280 C2 #7 0.000 C3 #8 0.000 C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 H1 #12 0.400 H2 #13 0.000 H3 #14 0.000 H4 #15 0.000 H5 #16 0.000 H6 #17 0.000 H7 #18 0.000 H8 #19 0.000 H9 #20 0.000 H10 #21 0.000 H11 #22 0.000 # fchar CL1 #1 0.000 CL2 #2 0.000 P1 #3 0.000 O1 #4 0.000 O2 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000 C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 H1 #12 0.000 H2 #13 0.000 H3 #14 0.000 H4 #15 0.000 H5 #16 0.000 H6 #17 0.000 H7 #18 0.000 H8 #19 0.000 H9 #20 0.000 H10 #21 0.000 H11 #22 0.000 model JELREX RING 1 HAS 2 SUBRINGS SUBRING 1 has 4 PI electrons SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty O1 #1 32 N1 #2 67 C1 #3 3 C2 #4 3 O2 #5 7 C3 #6 37 C4 #7 37 C5 #8 37 C6 #9 37 C7 #10 37 C8 #11 37 N2 #12 38 C9 #13 37 N3 #14 38 C10 #15 37 C11 #16 37 C12 #17 37 H1 #18 5 H2 #19 5 H3 #20 5 H4 #21 5 H5 #22 5 H6 #23 5 H7 #24 5 # symb O1 #1 OXN N1 #2 N2OX C1 #3 C=N C2 #4 C=OR O2 #5 O=CR C3 #6 CB C4 #7 CB C5 #8 CB C6 #9 CB C7 #10 CB C8 #11 CB N2 #12 NPYD C9 #13 CB N3 #14 NPYD C10 #15 CB C11 #16 CB C12 #17 CB H1 #18 HC H2 #19 HC H3 #20 HC H4 #21 HC H5 #22 HC H6 #23 HC H7 #24 HC # char O1 #1 -0.633 N1 #2 0.657 C1 #3 -0.082 C2 #4 0.484 O2 #5 -0.570 C3 #6 -0.150 C4 #7 -0.150 C5 #8 -0.150 C6 #9 -0.150 C7 #10 -0.028 C8 #11 0.086 N2 #12 -0.620 C9 #13 0.706 N3 #14 -0.620 C10 #15 0.160 C11 #16 -0.150 C12 #17 0.160 H1 #18 0.150 H2 #19 0.150 H3 #20 0.150 H4 #21 0.150 H5 #22 0.150 H6 #23 0.150 H7 #24 0.150 # fchar O1 #1 0.000 N1 #2 0.000 C1 #3 0.000 C2 #4 0.000 O2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 N2 #12 0.000 C9 #13 0.000 N3 #14 0.000 C10 #15 0.000 C11 #16 0.000 C12 #17 0.000 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000 H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000 model JELRIB RING 1 HAS 2 SUBRINGS SUBRING 1 has 4 PI electrons SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC # ty N1 #1 67 O1 #2 32 C1 #3 3 C2 #4 3 O2 #5 7 C3 #6 37 C4 #7 37 C5 #8 37 C6 #9 37 C7 #10 37 C8 #11 37 C9 #12 3 O3 #13 7 O4 #14 6 C10 #15 1 H1 #16 5 H2 #17 5 H3 #18 5 H4 #19 5 H5 #20 5 H6 #21 5 H7 #22 5 # symb N1 #1 N2OX O1 #2 OXN C1 #3 C=N C2 #4 C=OR O2 #5 O=CR C3 #6 CB C4 #7 CB C5 #8 CB C6 #9 CB C7 #10 CB C8 #11 CB C9 #12 COO O3 #13 O=CO O4 #14 OC=O C10 #15 CR H1 #16 HC H2 #17 HC H3 #18 HC H4 #19 HC H5 #20 HC H6 #21 HC H7 #22 HC # char N1 #1 0.657 O1 #2 -0.633 C1 #3 0.004 C2 #4 0.484 O2 #5 -0.570 C3 #6 -0.150 C4 #7 -0.150 C5 #8 -0.150 C6 #9 -0.150 C7 #10 -0.028 C8 #11 0.086 C9 #12 0.720 O3 #13 -0.570 O4 #14 -0.430 C10 #15 0.280 H1 #16 0.150 H2 #17 0.150 H3 #18 0.150 H4 #19 0.150 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 # fchar N1 #1 0.000 O1 #2 0.000 C1 #3 0.000 C2 #4 0.000 O2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 C9 #12 0.000 O3 #13 0.000 O4 #14 0.000 C10 #15 0.000 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 model JEMHIS # ty P1 #1 25 O1 #2 6 O2 #3 32 O3 #4 32 F1 #5 11 C1 #6 1 F2 #7 11 N1 #8 34 C2 #9 1 H1 #10 24 H2 #11 36 H3 #12 36 H4 #13 36 H5 #14 5 H6 #15 5 # symb P1 #1 PO3 O1 #2 OPO2 O2 #3 O2P O3 #4 O2P F1 #5 F C1 #6 CR F2 #7 F N1 #8 NR+ C2 #9 CR H1 #10 HOP H2 #11 HNR+ H3 #12 HNR+ H4 #13 HNR+ H5 #14 HC H6 #15 HC # char P1 #1 1.171 O1 #2 -0.771 O2 #3 -0.950 O3 #4 -0.950 F1 #5 -0.340 C1 #6 0.680 F2 #7 -0.340 N1 #8 -0.853 C2 #9 0.503 H1 #10 0.500 H2 #11 0.450 H3 #12 0.450 H4 #13 0.450 H5 #14 0.000 H6 #15 0.000 # fchar P1 #1 0.000 O1 #2 0.000 O2 #3 -0.500 O3 #4 -0.500 F1 #5 0.000 C1 #6 0.000 F2 #7 0.000 N1 #8 1.000 C2 #9 0.000 H1 #10 0.000 H2 #11 0.000 H3 #12 0.000 H4 #13 0.000 H5 #14 0.000 H6 #15 0.000 model JEMWUT RING 1 HAS 1 SUBRINGS # ty O1 #1 6 C1 #2 1 C2 #3 1 O2 #4 6 C3 #5 2 C4 #6 2 C5 #7 1 C6 #8 1 C7 #9 1 C8 #10 1 F1 #11 11 F2 #12 11 F3 #13 11 F4 #14 11 F5 #15 11 F6 #16 11 F7 #17 11 F8 #18 11 F9 #19 11 F10 #20 11 H1 #21 5 H2 #22 5 H3 #23 5 H4 #24 5 # symb O1 #1 OR C1 #2 CR C2 #3 CR O2 #4 OC=C C3 #5 C=C C4 #6 C=C C5 #7 CR C6 #8 CR C7 #9 CR C8 #10 CR F1 #11 F F2 #12 F F3 #13 F F4 #14 F F5 #15 F F6 #16 F F7 #17 F F8 #18 F F9 #19 F F10 #20 F H1 #21 HC H2 #22 HC H3 #23 HC H4 #24 HC # char O1 #1 -0.560 C1 #2 0.280 C2 #3 0.280 O2 #4 -0.357 C3 #5 -0.061 C4 #6 -0.276 C5 #7 1.098 C6 #8 0.818 C7 #9 1.020 C8 #10 1.158 F1 #11 -0.340 F2 #12 -0.340 F3 #13 -0.340 F4 #14 -0.340 F5 #15 -0.340 F6 #16 -0.340 F7 #17 -0.340 F8 #18 -0.340 F9 #19 -0.340 F10 #20 -0.340 H1 #21 0.000 H2 #22 0.000 H3 #23 0.000 H4 #24 0.000 # fchar O1 #1 0.000 C1 #2 0.000 C2 #3 0.000 O2 #4 0.000 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000 C7 #9 0.000 C8 #10 0.000 F1 #11 0.000 F2 #12 0.000 F3 #13 0.000 F4 #14 0.000 F5 #15 0.000 F6 #16 0.000 F7 #17 0.000 F8 #18 0.000 F9 #19 0.000 F10 #20 0.000 H1 #21 0.000 H2 #22 0.000 H3 #23 0.000 H4 #24 0.000 model JESFES # ty SI1 #1 19 N1 #2 8 H1 #3 23 C1 #4 1 H2 #5 5 H3 #6 5 H4 #7 5 N1K #8 8 N1E #9 8 N1N #10 8 H1K #11 23 C1K #12 1 H1E #13 23 C1E #14 1 H1N #15 23 C1N #16 1 H2K #17 5 H3K #18 5 H4K #19 5 H2E #20 5 H3E #21 5 H4E #22 5 H2N #23 5 H3N #24 5 H4N #25 5 # symb SI1 #1 SI N1 #2 NR H1 #3 HNR C1 #4 CR H2 #5 HC H3 #6 HC H4 #7 HC N1K #8 NR N1E #9 NR N1N #10 NR H1K #11 HNR C1K #12 CR H1E #13 HNR C1E #14 CR H1N #15 HNR C1N #16 CR H2K #17 HC H3K #18 HC H4K #19 HC H2E #20 HC H3E #21 HC H4E #22 HC H2N #23 HC H3N #24 HC H4N #25 HC # char SI1 #1 1.388 N1 #2 -0.977 H1 #3 0.360 C1 #4 0.270 H2 #5 0.000 H3 #6 0.000 H4 #7 0.000 N1K #8 -0.977 N1E #9 -0.977 N1N #10 -0.977 H1K #11 0.360 C1K #12 0.270 H1E #13 0.360 C1E #14 0.270 H1N #15 0.360 C1N #16 0.270 H2K #17 0.000 H3K #18 0.000 H4K #19 0.000 H2E #20 0.000 H3E #21 0.000 H4E #22 0.000 H2N #23 0.000 H3N #24 0.000 H4N #25 0.000 # fchar SI1 #1 0.000 N1 #2 0.000 H1 #3 0.000 C1 #4 0.000 H2 #5 0.000 H3 #6 0.000 H4 #7 0.000 N1K #8 0.000 N1E #9 0.000 N1N #10 0.000 H1K #11 0.000 C1K #12 0.000 H1E #13 0.000 C1E #14 0.000 H1N #15 0.000 C1N #16 0.000 H2K #17 0.000 H3K #18 0.000 H4K #19 0.000 H2E #20 0.000 H3E #21 0.000 H4E #22 0.000 H2N #23 0.000 H3N #24 0.000 H4N #25 0.000 model JETJUN # ty P1 #1 25 P2 #2 25 C1 #3 1 C2 #4 1 O1 #5 6 O2 #6 6 O3 #7 32 O4 #8 6 O5 #9 32 O6 #10 6 O7 #11 32 H1 #12 5 H2 #13 5 H3 #14 5 H4 #15 24 H5 #16 24 H6 #17 24 H9 #18 21 # symb P1 #1 PO3 P2 #2 PO3 C1 #3 CR C2 #4 CR O1 #5 OR O2 #6 OPO2 O3 #7 OP O4 #8 OPO2 O5 #9 O2P O6 #10 OPO2 O7 #11 O2P H1 #12 HC H2 #13 HC H3 #14 HC H4 #15 HOP H5 #16 HOP H6 #17 HOP H9 #18 HOR # char P1 #1 1.242 P2 #2 1.171 C1 #3 0.280 C2 #4 0.000 O1 #5 -0.680 O2 #6 -0.771 O3 #7 -0.700 O4 #8 -0.771 O5 #9 -0.950 O6 #10 -0.771 O7 #11 -0.950 H1 #12 0.000 H2 #13 0.000 H3 #14 0.000 H4 #15 0.500 H5 #16 0.500 H6 #17 0.500 H9 #18 0.400 # fchar P1 #1 0.000 P2 #2 0.000 C1 #3 0.000 C2 #4 0.000 O1 #5 0.000 O2 #6 0.000 O3 #7 0.000 O4 #8 0.000 O5 #9 -0.500 O6 #10 0.000 O7 #11 -0.500 H1 #12 0.000 H2 #13 0.000 H3 #14 0.000 H4 #15 0.000 H5 #16 0.000 H6 #17 0.000 H9 #18 0.000 model JEVXIR RING 1 HAS 1 SUBRINGS SUBRING 1 has 0 PI electrons # ty O1 #1 6 O2 #2 7 O3 #3 7 N1 #4 40 C1 #5 2 C2 #6 3 C3 #7 1 C4 #8 1 C5 #9 1 C6 #10 3 C7 #11 2 C8 #12 1 C9 #13 1 H1 #14 5 H2 #15 5 H3 #16 5 H4 #17 5 H5 #18 5 H6 #19 5 H7 #20 21 H8 #21 5 H9 #22 5 H10 #23 5 H11 #24 5 H12 #25 5 H13 #26 28 # symb O1 #1 -O- O2 #2 O=CR O3 #3 O=CR N1 #4 NC=C C1 #5 C=C C2 #6 C=OR C3 #7 CR C4 #8 CR C5 #9 CR C6 #10 C=OR C7 #11 C=C C8 #12 CR C9 #13 CR H1 #14 HC H2 #15 HC H3 #16 HC H4 #17 HC H5 #18 HC H6 #19 HC H7 #20 HO H8 #21 HC H9 #22 HC H10 #23 HC H11 #24 HC H12 #25 HC H13 #26 HNCC # char O1 #1 -0.379 O2 #2 -0.570 O3 #3 -0.570 N1 #4 -0.521 C1 #5 0.029 C2 #6 0.495 C3 #7 0.061 C4 #8 0.000 C5 #9 0.061 C6 #10 0.495 C7 #11 -0.050 C8 #12 0.000 C9 #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.150 H4 #17 0.000 H5 #18 0.000 H6 #19 0.000 H7 #20 0.400 H8 #21 0.000 H9 #22 0.000 H10 #23 0.000 H11 #24 0.000 H12 #25 0.000 H13 #26 0.400 # fchar O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 N1 #4 0.000 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000 C9 #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000 H4 #17 0.000 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000 H8 #21 0.000 H9 #22 0.000 H10 #23 0.000 H11 #24 0.000 H12 #25 0.000 H13 #26 0.000 model JEWFAS RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 4 PI PAIR ON SP2-N 6 SUBRING 1 has 4 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty P1 #1 25 CL1 #2 12 CL2 #3 12 O1 #4 6 O2 #5 32 N1 #6 8 N2 #7 8 N3 #8 38 C1 #9 1 C2 #10 1 C3 #11 1 C4 #12 1 C5 #13 1 C6 #14 1 C7 #15 1 C8 #16 37 C9 #17 37 C10 #18 37 C11 #19 37 C12 #20 37 H1 #21 23 H2 #22 5 H3 #23 5 H4 #24 5 H5 #25 5 H6 #26 5 H7 #27 5 H8 #28 5 H9 #29 5 H10 #30 5 H11 #31 5 H12 #32 5 H13 #33 5 H14 #34 5 H15 #35 5 H16 #36 5 H17 #37 5 H18 #38 5 # symb P1 #1 PO2 CL1 #2 CL CL2 #3 CL O1 #4 OPO O2 #5 OP N1 #6 NR N2 #7 NR N3 #8 NPYD C1 #9 CR C2 #10 CR C3 #11 CR C4 #12 CR C5 #13 CR C6 #14 CR C7 #15 CR C8 #16 CB C9 #17 CB C10 #18 CB C11 #19 CB C12 #20 CB H1 #21 HNR H2 #22 HC H3 #23 HC H4 #24 HC H5 #25 HC H6 #26 HC H7 #27 HC H8 #28 HC H9 #29 HC H10 #30 HC H11 #31 HC H12 #32 HC H13 #33 HC H14 #34 HC H15 #35 HC H16 #36 HC H17 #37 HC H18 #38 HC # char P1 #1 1.507 CL1 #2 -0.290 CL2 #3 -0.290 O1 #4 -0.551 O2 #5 -0.700 N1 #6 -0.898 N2 #7 -0.808 N3 #8 -0.620 C1 #9 0.413 C2 #10 0.000 C3 #11 0.280 C4 #12 0.270 C5 #13 0.290 C6 #14 0.270 C7 #15 0.290 C8 #16 0.160 C9 #17 -0.143 C10 #18 -0.150 C11 #19 -0.150 C12 #20 0.160 H1 #21 0.360 H2 #22 0.000 H3 #23 0.000 H4 #24 0.000 H5 #25 0.000 H6 #26 0.000 H7 #27 0.000 H8 #28 0.000 H9 #29 0.000 H10 #30 0.000 H11 #31 0.000 H12 #32 0.000 H13 #33 0.000 H14 #34 0.000 H15 #35 0.150 H16 #36 0.150 H17 #37 0.150 H18 #38 0.150 # fchar P1 #1 0.000 CL1 #2 0.000 CL2 #3 0.000 O1 #4 0.000 O2 #5 0.000 N1 #6 0.000 N2 #7 0.000 N3 #8 0.000 C1 #9 0.000 C2 #10 0.000 C3 #11 0.000 C4 #12 0.000 C5 #13 0.000 C6 #14 0.000 C7 #15 0.000 C8 #16 0.000 C9 #17 0.000 C10 #18 0.000 C11 #19 0.000 C12 #20 0.000 H1 #21 0.000 H2 #22 0.000 H3 #23 0.000 H4 #24 0.000 H5 #25 0.000 H6 #26 0.000 H7 #27 0.000 H8 #28 0.000 H9 #29 0.000 H10 #30 0.000 H11 #31 0.000 H12 #32 0.000 H13 #33 0.000 H14 #34 0.000 H15 #35 0.000 H16 #36 0.000 H17 #37 0.000 H18 #38 0.000 model JEWPIK RING 1 HAS 3 SUBRINGS PI PAIR ON SP2-N 1 PI PAIR ON SP2-N 5 SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 1 PI PAIR ON SP2-N 5 SUBRING 2 has 6 PI electrons PI PAIR ON SP2-N 5 PI PAIR ON O OR S 15 SUBRING 3 has 4 PI electrons # ty N1 #1 10 C1 #2 3 C2 #3 2 C3 #4 2 N2 #5 40 C4 #6 2 C5 #7 2 C6 #8 3 O1 #9 7 O2 #10 7 CL1 #11 12 CL2 #12 12 C7 #13 1 C8 #14 1 S1 #15 15 H1 #16 5 H2 #17 5 H3 #18 5 H4 #19 5 # symb N1 #1 NC=O C1 #2 C=ON C2 #3 C=C C3 #4 C=C N2 #5 NC=C C4 #6 C=C C5 #7 C=C C6 #8 C=ON O1 #9 O=CN O2 #10 O=CN CL1 #11 CL CL2 #12 CL C7 #13 CR C8 #14 CR S1 #15 S H1 #16 HC H2 #17 HC H3 #18 HC H4 #19 HC # char N1 #1 -0.100 C1 #2 0.616 C2 #3 0.154 C3 #4 -0.038 N2 #5 -0.220 C4 #6 -0.038 C5 #7 0.154 C6 #8 0.616 O1 #9 -0.570 O2 #10 -0.570 CL1 #11 -0.140 CL2 #12 -0.140 C7 #13 0.368 C8 #14 0.368 S1 #15 -0.460 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 # fchar N1 #1 0.000 C1 #2 0.000 C2 #3 0.000 C3 #4 0.000 N2 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000 O1 #9 0.000 O2 #10 0.000 CL1 #11 0.000 CL2 #12 0.000 C7 #13 0.000 C8 #14 0.000 S1 #15 0.000 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 model JEXREJ RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty S1 #1 18 S2 #2 18 O1 #3 32 O2 #4 32 O3 #5 32 O4 #6 32 N1 #7 40 N2 #8 43 C1 #9 37 C2 #10 37 C3 #11 37 C4 #12 37 C5 #13 37 C6 #14 37 C7 #15 1 C8 #16 1 C9 #17 1 C10 #18 1 H1 #19 5 H2 #20 5 H3 #21 5 H4 #22 5 H5 #23 5 H6 #24 5 H7 #25 5 H8 #26 5 H9 #27 5 H10 #28 5 H11 #29 5 H12 #30 5 H13 #31 5 H14 #32 5 H15 #33 5 H16 #34 5 # symb S1 #1 SO2N S2 #2 SO2N O1 #3 O2S O2 #4 O2S O3 #5 O2S O4 #6 O2S N1 #7 NC=C N2 #8 NSO2 C1 #9 CB C2 #10 CB C3 #11 CB C4 #12 CB C5 #13 CB C6 #14 CB C7 #15 CR C8 #16 CR C9 #17 CR C10 #18 CR H1 #19 HC H2 #20 HC H3 #21 HC H4 #22 HC H5 #23 HC H6 #24 HC H7 #25 HC H8 #26 HC H9 #27 HC H10 #28 HC H11 #29 HC H12 #30 HC H13 #31 HC H14 #32 HC H15 #33 HC H16 #34 HC # char S1 #1 1.333 S2 #2 1.333 O1 #3 -0.650 O2 #4 -0.650 O3 #5 -0.650 O4 #6 -0.650 N1 #7 -0.838 N2 #8 -0.475 C1 #9 0.100 C2 #10 -0.150 C3 #11 -0.150 C4 #12 0.199 C5 #13 -0.150 C6 #14 -0.150 C7 #15 0.369 C8 #16 0.369 C9 #17 0.105 C10 #18 0.105 H1 #19 0.150 H2 #20 0.150 H3 #21 0.150 H4 #22 0.150 H5 #23 0.000 H6 #24 0.000 H7 #25 0.000 H8 #26 0.000 H9 #27 0.000 H10 #28 0.000 H11 #29 0.000 H12 #30 0.000 H13 #31 0.000 H14 #32 0.000 H15 #33 0.000 H16 #34 0.000 # fchar S1 #1 0.000 S2 #2 0.000 O1 #3 0.000 O2 #4 0.000 O3 #5 0.000 O4 #6 0.000 N1 #7 0.000 N2 #8 0.000 C1 #9 0.000 C2 #10 0.000 C3 #11 0.000 C4 #12 0.000 C5 #13 0.000 C6 #14 0.000 C7 #15 0.000 C8 #16 0.000 C9 #17 0.000 C10 #18 0.000 H1 #19 0.000 H2 #20 0.000 H3 #21 0.000 H4 #22 0.000 H5 #23 0.000 H6 #24 0.000 H7 #25 0.000 H8 #26 0.000 H9 #27 0.000 H10 #28 0.000 H11 #29 0.000 H12 #30 0.000 H13 #31 0.000 H14 #32 0.000 H15 #33 0.000 H16 #34 0.000 model JEYBUK RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 1 SUBRING 1 has 6 PI electrons SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 2 IS AROMATIC # ty N1 #1 39 C1 #2 63 C2 #3 64 C3 #4 37 C4 #5 37 O1 #6 6 C5 #7 37 C6 #8 37 C7 #9 63 C8 #10 64 C9 #11 1 C10 #12 3 O2 #13 7 O3 #14 6 H1 #15 23 H2 #16 5 H3 #17 5 H4 #18 29 H5 #19 5 H6 #20 5 H7 #21 5 H8 #22 5 H9 #23 24 # symb N1 #1 NPYL C1 #2 C5A C2 #3 C5B C3 #4 CB C4 #5 CB O1 #6 OC=C C5 #7 CB C6 #8 CB C7 #9 C5A C8 #10 C5B C9 #11 CR C10 #12 COO O2 #13 O=CO O3 #14 OC=O H1 #15 HPYL H2 #16 HC H3 #17 HC H4 #18 HOCC H5 #19 HC H6 #20 HC H7 #21 HC H8 #22 HC H9 #23 HOCO # char N1 #1 0.033 C1 #2 -0.302 C2 #3 -0.181 C3 #4 -0.150 C4 #5 0.083 O1 #6 -0.532 C5 #7 -0.150 C6 #8 -0.150 C7 #9 -0.152 C8 #10 0.000 C9 #11 0.242 C10 #12 0.659 O2 #13 -0.570 O3 #14 -0.650 H1 #15 0.270 H2 #16 0.150 H3 #17 0.150 H4 #18 0.450 H5 #19 0.150 H6 #20 0.150 H7 #21 0.000 H8 #22 0.000 H9 #23 0.500 # fchar N1 #1 0.000 C1 #2 0.000 C2 #3 0.000 C3 #4 0.000 C4 #5 0.000 O1 #6 0.000 C5 #7 0.000 C6 #8 0.000 C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 C10 #12 0.000 O2 #13 0.000 O3 #14 0.000 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 H9 #23 0.000 model JIDHIN RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty S1 #1 18 C1 #2 37 C2 #3 37 C3 #4 37 C4 #5 37 C5 #6 37 C6 #7 37 C7 #8 1 C8 #9 22 C9 #10 22 C10 #11 1 C11 #12 1 N1 #13 43 O1 #14 32 O2 #15 32 O3 #16 6 O4 #17 6 H1 #18 5 H2 #19 5 H3 #20 5 H4 #21 5 H5 #22 5 H6 #23 5 H7 #24 5 H8 #25 5 H9 #26 5 H10 #27 5 H11 #28 5 H12 #29 5 H13 #30 5 H14 #31 21 H15 #32 21 # symb S1 #1 SO2N C1 #2 CB C2 #3 CB C3 #4 CB C4 #5 CB C5 #6 CB C6 #7 CB C7 #8 CR C8 #9 CR3R C9 #10 CR3R C10 #11 CR C11 #12 CR N1 #13 NSO2 O1 #14 O2S O2 #15 O2S O3 #16 OR O4 #17 OR H1 #18 HC H2 #19 HC H3 #20 HC H4 #21 HC H5 #22 HC H6 #23 HC H7 #24 HC H8 #25 HC H9 #26 HC H10 #27 HC H11 #28 HC H12 #29 HC H13 #30 HC H14 #31 HOR H15 #32 HOR # char S1 #1 1.447 C1 #2 -0.143 C2 #3 -0.150 C3 #4 -0.150 C4 #5 -0.009 C5 #6 -0.150 C6 #7 -0.150 C7 #8 0.143 C8 #9 0.036 C9 #10 0.036 C10 #11 0.375 C11 #12 0.375 N1 #13 -0.600 O1 #14 -0.650 O2 #15 -0.650 O3 #16 -0.680 O4 #17 -0.680 H1 #18 0.150 H2 #19 0.150 H3 #20 0.150 H4 #21 0.150 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000 H8 #25 0.100 H9 #26 0.100 H10 #27 0.000 H11 #28 0.000 H12 #29 0.000 H13 #30 0.000 H14 #31 0.400 H15 #32 0.400 # fchar S1 #1 0.000 C1 #2 0.000 C2 #3 0.000 C3 #4 0.000 C4 #5 0.000 C5 #6 0.000 C6 #7 0.000 C7 #8 0.000 C8 #9 0.000 C9 #10 0.000 C10 #11 0.000 C11 #12 0.000 N1 #13 0.000 O1 #14 0.000 O2 #15 0.000 O3 #16 0.000 O4 #17 0.000 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000 H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000 H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 H11 #28 0.000 H12 #29 0.000 H13 #30 0.000 H14 #31 0.000 H15 #32 0.000 model JIFYUS RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 3 SUBRING 1 has 6 PI electrons SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC # ty S1 #1 18 O1 #2 32 N1 #3 55 N2 #4 8 N3 #5 55 C1 #6 57 C2 #7 37 C3 #8 37 C4 #9 37 C5 #10 37 C6 #11 37 C7 #12 37 C8 #13 1 H1 #14 5 H2 #15 5 H3 #16 5 H4 #17 5 H5 #18 5 H6 #19 36 H7 #20 23 H8 #21 36 O1B #22 32 H5B #23 5 H7B #24 23 # symb S1 #1 SO2N O1 #2 O2S N1 #3 NCN+ N2 #4 NR N3 #5 NCN+ C1 #6 CNN+ C2 #7 CB C3 #8 CB C4 #9 CB C5 #10 CB C6 #11 CB C7 #12 CB C8 #13 CR H1 #14 HC H2 #15 HC H3 #16 HC H4 #17 HC H5 #18 HC H6 #19 HNN+ H7 #20 HNR H8 #21 HNN+ O1B #22 O2S H5B #23 HC H7B #24 HNR # char S1 #1 1.667 O1 #2 -0.650 N1 #3 -0.662 N2 #4 -0.990 N3 #5 -0.653 C1 #6 0.604 C2 #7 -0.150 C3 #8 -0.150 C4 #9 -0.150 C5 #10 -0.150 C6 #11 0.349 C7 #12 -0.009 C8 #13 0.375 H1 #14 0.150 H2 #15 0.150 H3 #16 0.150 H4 #17 0.150 H5 #18 0.000 H6 #19 0.450 H7 #20 0.360 H8 #21 0.450 O1B #22 -0.650 H5B #23 0.000 H7B #24 0.360 # fchar S1 #1 0.000 O1 #2 0.000 N1 #3 0.500 N2 #4 0.000 N3 #5 0.500 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000 C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 C7 #12 0.000 C8 #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000 H4 #17 0.000 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000 H8 #21 0.000 O1B #22 0.000 H5B #23 0.000 H7B #24 0.000 model JIGCIL RING 1 HAS 2 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 6 PI electrons PI PAIR ON O OR S 2 SUBRING 2 has 4 PI electrons SUBRING 1 IS AROMATIC EXOCYCLIC MULT BOND 8 6 EXOCYCLIC MULT BOND 7 3 SUBRING 2 ALSO RECOGNIZED AS AROMATIC # ty S1 #1 44 O1 #2 59 N1 #3 65 N2 #4 65 N3 #5 40 C1 #6 63 C2 #7 78 C3 #8 64 C4 #9 64 C5 #10 1 H1 #11 28 H2 #12 28 H3 #13 5 H4 #14 5 H5 #15 5 # symb S1 #1 STHI O1 #2 OFUR N1 #3 N5A N2 #4 N5A N3 #5 NC=C C1 #6 C5A C2 #7 C5 C3 #8 C5B C4 #9 C5B C5 #10 CR H1 #11 HNCC H2 #12 HNCC H3 #13 HC H4 #14 HC H5 #15 HC # char S1 #1 0.181 O1 #2 -0.048 N1 #3 -0.528 N2 #4 -0.410 N3 #5 -0.884 C1 #6 0.124 C2 #7 0.489 C3 #8 -0.013 C4 #9 0.108 C5 #10 0.181 H1 #11 0.400 H2 #12 0.400 H3 #13 0.000 H4 #14 0.000 H5 #15 0.000 # fchar S1 #1 0.000 O1 #2 0.000 N1 #3 0.000 N2 #4 0.000 N3 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000 C4 #9 0.000 C5 #10 0.000 H1 #11 0.000 H2 #12 0.000 H3 #13 0.000 H4 #14 0.000 H5 #15 0.000 model JIGRAS RING 1 HAS 1 SUBRINGS SUBRING 1 has 4 PI electrons # ty CL1 #1 12 CL2 #2 12 CL3 #3 12 O1 #4 7 O2 #5 6 O3 #6 7 C1 #7 2 C2 #8 3 C3 #9 2 C4 #10 2 C5 #11 3 C6 #12 2 C7 #13 4 C8 #14 4 C9 #15 2 C10 #16 2 C11 #17 1 H1 #18 29 H2 #19 5 H3 #20 5 H4 #21 5 H5 #22 5 # symb CL1 #1 CL CL2 #2 CL CL3 #3 CL O1 #4 O=CR O2 #5 OC=C O3 #6 O=CR C1 #7 C=C C2 #8 C=OR C3 #9 C=C C4 #10 C=C C5 #11 C=OR C6 #12 C=C C7 #13 CSP C8 #14 CSP C9 #15 C=C C10 #16 C=C C11 #17 CR H1 #18 HOCC H2 #19 HC H3 #20 HC H4 #21 HC H5 #22 HC # char CL1 #1 -0.140 CL2 #2 -0.140 CL3 #3 -0.140 O1 #4 -0.570 O2 #5 -0.527 O3 #6 -0.570 C1 #7 0.154 C2 #8 0.541 C3 #9 0.091 C4 #10 0.154 C5 #11 0.541 C6 #12 0.079 C7 #13 -0.065 C8 #14 -0.065 C9 #15 -0.073 C10 #16 -0.010 C11 #17 0.138 H1 #18 0.450 H2 #19 0.150 H3 #20 0.000 H4 #21 0.000 H5 #22 0.000 # fchar CL1 #1 0.000 CL2 #2 0.000 CL3 #3 0.000 O1 #4 0.000 O2 #5 0.000 O3 #6 0.000 C1 #7 0.000 C2 #8 0.000 C3 #9 0.000 C4 #10 0.000 C5 #11 0.000 C6 #12 0.000 C7 #13 0.000 C8 #14 0.000 C9 #15 0.000 C10 #16 0.000 C11 #17 0.000 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000 H4 #21 0.000 H5 #22 0.000 model JIHVEB # ty O1 #1 32 N1 #2 45 O2 #3 32 C1 #4 3 N2 #5 9 C2 #6 1 O3 #7 6 H1 #8 5 H2 #9 5 H3 #10 5 H4 #11 21 # symb O1 #1 O2N N1 #2 NO2 O2 #3 O2N C1 #4 C=N N2 #5 N=C C2 #6 CR O3 #7 -O- H1 #8 HC H2 #9 HC H3 #10 HC H4 #11 HO # char O1 #1 -0.520 N1 #2 0.875 O2 #3 -0.520 C1 #4 0.554 N2 #5 -0.513 C2 #6 0.061 O3 #7 -0.337 H1 #8 0.000 H2 #9 0.000 H3 #10 0.000 H4 #11 0.400 # fchar O1 #1 0.000 N1 #2 0.000 O2 #3 0.000 C1 #4 0.000 N2 #5 0.000 C2 #6 0.000 O3 #7 0.000 H1 #8 0.000 H2 #9 0.000 H3 #10 0.000 H4 #11 0.000 model JIKHUG RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 1 PI PAIR ON SP2-N 4 SUBRING 1 has 6 PI electrons RING 2 HAS 1 SUBRINGS PI PAIR ON O OR S 17 SUBRING 1 has 2 PI electrons # ty N1 #1 10 C1 #2 3 O1 #3 7 N2 #4 10 C2 #5 3 O2 #6 7 C3 #7 2 I1 #8 14 C4 #9 2 C5 #10 1 C6 #11 1 C7 #12 1 O3 #13 6 C8 #14 1 O4 #15 6 C9 #16 1 O5 #17 6 H1 #18 28 H2 #19 5 H3 #20 5 H4 #21 5 H5 #22 5 H6 #23 5 H7 #24 21 H8 #25 5 H9 #26 21 H10 #27 5 H11 #28 5 # symb N1 #1 NC=O C1 #2 CONN O1 #3 O=CN N2 #4 NC=O C2 #5 C=ON O2 #6 O=CN C3 #7 C=C I1 #8 I C4 #9 C=C C5 #10 CR C6 #11 CR C7 #12 CR O3 #13 OR C8 #14 CR O4 #15 OR C9 #16 CR O5 #17 OR H1 #18 HNCO H2 #19 HC H3 #20 HC H4 #21 HC H5 #22 HC H6 #23 HC H7 #24 HOR H8 #25 HC H9 #26 HOR H10 #27 HC H11 #28 HC # char N1 #1 -0.469 C1 #2 0.690 O1 #3 -0.570 N2 #4 -0.490 C2 #5 0.616 O2 #6 -0.570 C3 #7 0.104 I1 #8 -0.090 C4 #9 -0.041 C5 #10 0.580 C6 #11 0.000 C7 #12 0.280 O3 #13 -0.680 C8 #14 0.280 O4 #15 -0.680 C9 #16 0.280 O5 #17 -0.560 H1 #18 0.370 H2 #19 0.150 H3 #20 0.000 H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.400 H8 #25 0.000 H9 #26 0.400 H10 #27 0.000 H11 #28 0.000 # fchar N1 #1 0.000 C1 #2 0.000 O1 #3 0.000 N2 #4 0.000 C2 #5 0.000 O2 #6 0.000 C3 #7 0.000 I1 #8 0.000 C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 C7 #12 0.000 O3 #13 0.000 C8 #14 0.000 O4 #15 0.000 C9 #16 0.000 O5 #17 0.000 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000 H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000 H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 H11 #28 0.000 model JILWUW RING 1 HAS 2 SUBRINGS PI PAIR ON DICOORD N 1 SUBRING 1 has 6 PI electrons SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 2 IS AROMATIC # ty N1 #1 76 N2 #2 76 C1 #3 78 C2 #4 37 C3 #5 37 C4 #6 37 C5 #7 37 C6 #8 78 C7 #9 78 N3 #10 45 O1 #11 32 O2 #12 32 N4 #13 45 O3 #14 32 O4 #15 32 H1 #16 5 H2 #17 5 H3 #18 5 # symb N1 #1 N5M N2 #2 N5M C1 #3 C5 C2 #4 CB C3 #5 CB C4 #6 CB C5 #7 CB C6 #8 C5 C7 #9 C5 N3 #10 NO2 O1 #11 O2N O2 #12 O2N N4 #13 NO2 O3 #14 O2N O4 #15 O2N H1 #16 HC H2 #17 HC H3 #18 HC # char N1 #1 -0.775 N2 #2 -0.775 C1 #3 0.367 C2 #4 -0.109 C3 #5 0.133 C4 #6 -0.150 C5 #7 -0.109 C6 #8 0.234 C7 #9 -0.041 N3 #10 0.948 O1 #11 -0.520 O2 #12 -0.520 N4 #13 0.907 O3 #14 -0.520 O4 #15 -0.520 H1 #16 0.150 H2 #17 0.150 H3 #18 0.150 # fchar N1 #1 -0.500 N2 #2 -0.500 C1 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000 C7 #9 0.000 N3 #10 0.000 O1 #11 0.000 O2 #12 0.000 N4 #13 0.000 O3 #14 0.000 O4 #15 0.000 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 model JINDAL RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty S1 #1 18 O1 #2 6 O2 #3 32 O3 #4 32 N1 #5 43 C1 #6 37 C2 #7 37 C3 #8 37 C4 #9 37 C5 #10 37 C6 #11 37 C7 #12 1 H1 #13 5 H2 #14 5 H3 #15 5 H4 #16 5 H5 #17 5 H6 #18 21 H7 #19 5 H8 #20 5 H9 #21 5 # symb S1 #1 SO2N O1 #2 -O- O2 #3 O2S O3 #4 O2S N1 #5 NSO2 C1 #6 CB C2 #7 CB C3 #8 CB C4 #9 CB C5 #10 CB C6 #11 CB C7 #12 CR H1 #13 HC H2 #14 HC H3 #15 HC H4 #16 HC H5 #17 HC H6 #18 HO H7 #19 HC H8 #20 HC H9 #21 HC # char S1 #1 1.333 O1 #2 -0.317 O2 #3 -0.650 O3 #4 -0.650 N1 #5 -0.420 C1 #6 -0.150 C2 #7 -0.150 C3 #8 -0.150 C4 #9 0.199 C5 #10 -0.150 C6 #11 -0.150 C7 #12 0.105 H1 #13 0.150 H2 #14 0.150 H3 #15 0.150 H4 #16 0.150 H5 #17 0.150 H6 #18 0.400 H7 #19 0.000 H8 #20 0.000 H9 #21 0.000 # fchar S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 O3 #4 0.000 N1 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000 C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 C7 #12 0.000 H1 #13 0.000 H2 #14 0.000 H3 #15 0.000 H4 #16 0.000 H5 #17 0.000 H6 #18 0.000 H7 #19 0.000 H8 #20 0.000 H9 #21 0.000 model JINDOZ RING 1 HAS 3 SUBRINGS PI PAIR ON SP2-N 6 SUBRING 1 has 6 PI electrons SUBRING 2 has 0 PI electrons SUBRING 3 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 3 IS AROMATIC # ty S1 #1 18 O1 #2 6 O2 #3 32 O3 #4 32 O4 #5 32 N1 #6 39 N2 #7 34 C1 #8 63 C2 #9 64 C3 #10 64 C4 #11 37 C5 #12 37 C6 #13 37 C7 #14 37 C8 #15 63 C9 #16 1 C10 #17 1 C11 #18 1 C12 #19 1 H1 #20 23 H2 #21 5 H3 #22 5 H4 #23 5 H5 #24 5 H6 #25 5 H7 #26 5 H8 #27 5 H9 #28 5 H10 #29 5 H11 #30 5 H12 #31 5 H13 #32 5 H14 #33 5 # symb S1 #1 SO4 O1 #2 OSO3 O2 #3 O3S O3 #4 O3S O4 #5 O3S N1 #6 NPYL N2 #7 NR+ C1 #8 C5A C2 #9 C5B C3 #10 C5B C4 #11 CB C5 #12 CB C6 #13 CB C7 #14 CB C8 #15 C5A C9 #16 CR C10 #17 CR C11 #18 CR C12 #19 CR H1 #20 HPYL H2 #21 HC H3 #22 HC H4 #23 HC H5 #24 HC H6 #25 HC H7 #26 HC H8 #27 HC H9 #28 HC H10 #29 HC H11 #30 HC H12 #31 HC H13 #32 HC H14 #33 HC # char S1 #1 1.634 O1 #2 -0.266 O2 #3 -0.817 O3 #4 -0.817 O4 #5 -0.817 N1 #6 0.033 N2 #7 -0.873 C1 #8 -0.302 C2 #9 -0.181 C3 #10 0.000 C4 #11 0.364 C5 #12 0.083 C6 #13 -0.150 C7 #14 -0.150 C8 #15 -0.152 C9 #16 0.181 C10 #17 0.503 C11 #18 0.503 C12 #19 0.503 H1 #20 0.270 H2 #21 0.150 H3 #22 0.150 H4 #23 0.150 H5 #24 0.000 H6 #25 0.000 H7 #26 0.000 H8 #27 0.000 H9 #28 0.000 H10 #29 0.000 H11 #30 0.000 H12 #31 0.000 H13 #32 0.000 H14 #33 0.000 # fchar S1 #1 0.000 O1 #2 0.000 O2 #3 -0.333 O3 #4 -0.333 O4 #5 -0.333 N1 #6 0.000 N2 #7 1.000 C1 #8 0.000 C2 #9 0.000 C3 #10 0.000 C4 #11 0.000 C5 #12 0.000 C6 #13 0.000 C7 #14 0.000 C8 #15 0.000 C9 #16 0.000 C10 #17 0.000 C11 #18 0.000 C12 #19 0.000 H1 #20 0.000 H2 #21 0.000 H3 #22 0.000 H4 #23 0.000 H5 #24 0.000 H6 #25 0.000 H7 #26 0.000 H8 #27 0.000 H9 #28 0.000 H10 #29 0.000 H11 #30 0.000 H12 #31 0.000 H13 #32 0.000 H14 #33 0.000 model JIRJID # ty S1 #1 18 O1 #2 32 O2 #3 32 C1 #4 1 C2 #5 2 C3 #6 2 C4 #7 4 N1 #8 42 H1 #9 5 H2 #10 5 H3 #11 5 H4 #12 5 H5 #13 5 # symb S1 #1 SO2 O1 #2 O2S O2 #3 O2S C1 #4 CR C2 #5 C=C C3 #6 C=C C4 #7 CSP N1 #8 NSP H1 #9 HC H2 #10 HC H3 #11 HC H4 #12 HC H5 #13 HC # char S1 #1 1.212 O1 #2 -0.650 O2 #3 -0.650 C1 #4 0.105 C2 #5 -0.167 C3 #6 -0.085 C4 #7 0.492 N1 #8 -0.557 H1 #9 0.000 H2 #10 0.000 H3 #11 0.000 H4 #12 0.150 H5 #13 0.150 # fchar S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 C1 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 N1 #8 0.000 H1 #9 0.000 H2 #10 0.000 H3 #11 0.000 H4 #12 0.000 H5 #13 0.000 model JISZAM RING 1 HAS 2 SUBRINGS SUBRING 1 has 0 PI electrons SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC # ty O1 #1 6 O2 #2 6 N1 #3 34 C1 #4 37 C2 #5 37 C3 #6 37 C4 #7 37 C5 #8 37 C6 #9 37 C7 #10 1 C8 #11 1 C9 #12 1 C10 #13 1 C11 #14 1 C12 #15 1 H1 #16 21 H2 #17 5 H3 #18 5 H4 #19 5 H5 #20 5 H6 #21 5 H7 #22 5 H8 #23 5 H9 #24 5 H10 #25 5 H11 #26 5 H12 #27 5 H13 #28 5 H14 #29 5 H15 #30 5 H16 #31 5 H17 #32 5 H18 #33 5 # symb O1 #1 OC=C O2 #2 OR N1 #3 NR+ C1 #4 CB C2 #5 CB C3 #6 CB C4 #7 CB C5 #8 CB C6 #9 CB C7 #10 CR C8 #11 CR C9 #12 CR C10 #13 CR C11 #14 CR C12 #15 CR H1 #16 HOR H2 #17 HC H3 #18 HC H4 #19 HC H5 #20 HC H6 #21 HC H7 #22 HC H8 #23 HC H9 #24 HC H10 #25 HC H11 #26 HC H12 #27 HC H13 #28 HC H14 #29 HC H15 #30 HC H16 #31 HC H17 #32 HC H18 #33 HC # char O1 #1 -0.363 O2 #2 -0.680 N1 #3 -1.012 C1 #4 -0.143 C2 #5 0.083 C3 #6 -0.150 C4 #7 -0.150 C5 #8 -0.150 C6 #9 -0.143 C7 #10 0.646 C8 #11 0.926 C9 #12 0.280 C10 #13 0.000 C11 #14 0.503 C12 #15 0.503 H1 #16 0.400 H2 #17 0.150 H3 #18 0.150 H4 #19 0.150 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000 H10 #25 0.000 H11 #26 0.000 H12 #27 0.000 H13 #28 0.000 H14 #29 0.000 H15 #30 0.000 H16 #31 0.000 H17 #32 0.000 H18 #33 0.000 # fchar O1 #1 0.000 O2 #2 0.000 N1 #3 1.000 C1 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 C9 #12 0.000 C10 #13 0.000 C11 #14 0.000 C12 #15 0.000 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000 H10 #25 0.000 H11 #26 0.000 H12 #27 0.000 H13 #28 0.000 H14 #29 0.000 H15 #30 0.000 H16 #31 0.000 H17 #32 0.000 H18 #33 0.000 model JITMII RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 2 SUBRING 1 has 4 PI electrons RING 2 HAS 1 SUBRINGS PI PAIR ON SP2-N 13 SUBRING 1 has 2 PI electrons # ty S1 #1 18 O1 #2 6 C1 #3 1 C2 #4 2 C3 #5 2 O2 #6 32 O3 #7 32 C4 #8 1 F1 #9 11 F2 #10 11 F3 #11 11 C5 #12 1 N1 #13 40 C6 #14 1 C7 #15 1 C8 #16 1 C9 #17 1 C10 #18 1 H1 #19 5 H2 #20 5 H3 #21 5 H4 #22 5 H5 #23 5 H6 #24 5 H7 #25 5 H8 #26 5 H9 #27 5 H10 #28 5 H11 #29 5 H12 #30 5 H13 #31 5 H14 #32 5 # symb S1 #1 SO3 O1 #2 OSO2 C1 #3 CR C2 #4 C=C C3 #5 C=C O2 #6 O2S O3 #7 O2S C4 #8 CR F1 #9 F F2 #10 F F3 #11 F C5 #12 CR N1 #13 NC=C C6 #14 CR C7 #15 CR C8 #16 CR C9 #17 CR C10 #18 CR H1 #19 HC H2 #20 HC H3 #21 HC H4 #22 HC H5 #23 HC H6 #24 HC H7 #25 HC H8 #26 HC H9 #27 HC H10 #28 HC H11 #29 HC H12 #30 HC H13 #31 HC H14 #32 HC # char S1 #1 1.501 O1 #2 -0.464 C1 #3 0.418 C2 #4 -0.038 C3 #5 -0.167 O2 #6 -0.650 O3 #7 -0.650 C4 #8 1.020 F1 #9 -0.340 F2 #10 -0.340 F3 #11 -0.340 C5 #12 0.000 N1 #13 -0.838 C6 #14 0.369 C7 #15 0.000 C8 #16 0.000 C9 #17 0.000 C10 #18 0.369 H1 #19 0.150 H2 #20 0.000 H3 #21 0.000 H4 #22 0.000 H5 #23 0.000 H6 #24 0.000 H7 #25 0.000 H8 #26 0.000 H9 #27 0.000 H10 #28 0.000 H11 #29 0.000 H12 #30 0.000 H13 #31 0.000 H14 #32 0.000 # fchar S1 #1 0.000 O1 #2 0.000 C1 #3 0.000 C2 #4 0.000 C3 #5 0.000 O2 #6 0.000 O3 #7 0.000 C4 #8 0.000 F1 #9 0.000 F2 #10 0.000 F3 #11 0.000 C5 #12 0.000 N1 #13 0.000 C6 #14 0.000 C7 #15 0.000 C8 #16 0.000 C9 #17 0.000 C10 #18 0.000 H1 #19 0.000 H2 #20 0.000 H3 #21 0.000 H4 #22 0.000 H5 #23 0.000 H6 #24 0.000 H7 #25 0.000 H8 #26 0.000 H9 #27 0.000 H10 #28 0.000 H11 #29 0.000 H12 #30 0.000 H13 #31 0.000 H14 #32 0.000 model JIWKOP RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty N1 #1 69 O1 #2 32 C1 #3 37 C2 #4 37 O2 #5 6 C3 #6 37 O3 #7 6 C4 #8 37 C5 #9 37 H1 #10 29 H2 #11 29 H3 #12 5 H4 #13 5 C1B #14 37 N1B #15 69 C2B #16 37 O1B #17 32 C5B #18 37 O2B #19 6 C3B #20 37 C4B #21 37 H4B #22 5 H1B #23 29 O3B #24 6 H3B #25 5 H2B #26 29 # symb N1 #1 NPOX O1 #2 OXN C1 #3 CB C2 #4 CB O2 #5 OC=C C3 #6 CB O3 #7 OC=C C4 #8 CB C5 #9 CB H1 #10 HOCC H2 #11 HOCC H3 #12 HC H4 #13 HC C1B #14 CB N1B #15 NPOX C2B #16 CB O1B #17 OXN C5B #18 CB O2B #19 OC=C C3B #20 CB C4B #21 CB H4B #22 HC H1B #23 HOCC O3B #24 OC=C H3B #25 HC H2B #26 HOCC # char N1 #1 0.571 O1 #2 -0.750 C1 #3 0.089 C2 #4 0.083 O2 #5 -0.532 C3 #6 0.083 O3 #7 -0.532 C4 #8 -0.150 C5 #9 -0.060 H1 #10 0.450 H2 #11 0.450 H3 #12 0.150 H4 #13 0.150 C1B #14 0.089 N1B #15 0.571 C2B #16 0.083 O1B #17 -0.750 C5B #18 -0.060 O2B #19 -0.532 C3B #20 0.083 C4B #21 -0.150 H4B #22 0.150 H1B #23 0.450 O3B #24 -0.532 H3B #25 0.150 H2B #26 0.450 # fchar N1 #1 0.000 O1 #2 0.000 C1 #3 0.000 C2 #4 0.000 O2 #5 0.000 C3 #6 0.000 O3 #7 0.000 C4 #8 0.000 C5 #9 0.000 H1 #10 0.000 H2 #11 0.000 H3 #12 0.000 H4 #13 0.000 C1B #14 0.000 N1B #15 0.000 C2B #16 0.000 O1B #17 0.000 C5B #18 0.000 O2B #19 0.000 C3B #20 0.000 C4B #21 0.000 H4B #22 0.000 H1B #23 0.000 O3B #24 0.000 H3B #25 0.000 H2B #26 0.000 model JIXBAT RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty C1 #1 2 C2 #2 3 C3 #3 37 C4 #4 37 C5 #5 37 C6 #6 37 C7 #7 37 C8 #8 37 C9 #9 2 C10 #10 4 C11 #11 1 N1 #12 9 N2 #13 40 N3 #14 42 O1 #15 6 O2 #16 6 H1 #17 5 H2 #18 5 H3 #19 5 H4 #20 5 H5 #21 5 H6 #22 5 H7 #23 5 H8 #24 5 H9 #25 29 H10 #26 28 H11 #27 28 # symb C1 #1 C=C C2 #2 C=N C3 #3 CB C4 #4 CB C5 #5 CB C6 #6 CB C7 #7 CB C8 #8 CB C9 #9 C=C C10 #10 CSP C11 #11 CR N1 #12 N=C N2 #13 NC=C N3 #14 NSP O1 #15 OC=C O2 #16 OC=C H1 #17 HC H2 #18 HC H3 #19 HC H4 #20 HC H5 #21 HC H6 #22 HC H7 #23 HC H8 #24 HC H9 #25 HOCC H10 #26 HNCC H11 #27 HNCC # char C1 #1 0.236 C2 #2 0.304 C3 #3 0.086 C4 #4 -0.150 C5 #5 -0.150 C6 #6 0.083 C7 #7 -0.150 C8 #8 -0.150 C9 #9 0.177 C10 #10 0.492 C11 #11 0.280 N1 #12 -0.621 N2 #13 -0.900 N3 #14 -0.557 O1 #15 -0.357 O2 #16 -0.532 H1 #17 0.060 H2 #18 0.150 H3 #19 0.150 H4 #20 0.150 H5 #21 0.150 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 H9 #25 0.450 H10 #26 0.400 H11 #27 0.400 # fchar C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 C10 #10 0.000 C11 #11 0.000 N1 #12 0.000 N2 #13 0.000 N3 #14 0.000 O1 #15 0.000 O2 #16 0.000 H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000 H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 H10 #26 0.000 H11 #27 0.000 model JIYJAC RING 1 HAS 2 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 4 PI electrons # ty O1 #1 6 O2 #2 7 O3 #3 6 F1 #4 11 F2 #5 11 F3 #6 11 F4 #7 11 C1 #8 2 C2 #9 2 C3 #10 2 C4 #11 2 C5 #12 2 C6 #13 2 C7 #14 2 C8 #15 2 C9 #16 3 C10 #17 1 H1 #18 5 H2 #19 5 H3 #20 5 H4 #21 5 # symb O1 #1 OC=O O2 #2 O=CO O3 #3 OC=C F1 #4 F F2 #5 F F3 #6 F F4 #7 F C1 #8 C=C C2 #9 C=C C3 #10 C=C C4 #11 C=C C5 #12 C=C C6 #13 C=C C7 #14 C=C C8 #15 C=C C9 #16 COO C10 #17 CR H1 #18 HC H2 #19 HC H3 #20 HC H4 #21 HC # char O1 #1 -0.227 O2 #2 -0.570 O3 #3 -0.357 F1 #4 -0.149 F2 #5 -0.149 F3 #6 -0.149 F4 #7 -0.149 C1 #8 0.000 C2 #9 0.077 C3 #10 0.077 C4 #11 0.149 C5 #12 0.149 C6 #13 0.149 C7 #14 0.149 C8 #15 -0.136 C9 #16 0.706 C10 #17 0.280 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000 H4 #21 0.150 # fchar O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 F1 #4 0.000 F2 #5 0.000 F3 #6 0.000 F4 #7 0.000 C1 #8 0.000 C2 #9 0.000 C3 #10 0.000 C4 #11 0.000 C5 #12 0.000 C6 #13 0.000 C7 #14 0.000 C8 #15 0.000 C9 #16 0.000 C10 #17 0.000 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000 H4 #21 0.000 model JIYREO RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 1 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty N1 #1 81 C1 #2 80 N2 #3 81 C2 #4 78 C3 #5 78 C4 #6 1 C5 #7 1 N3 #8 45 O1 #9 32 O2 #10 32 H1 #11 5 H2 #12 36 H3 #13 5 H4 #14 5 H5 #15 5 H6 #16 5 H7 #17 5 H8 #18 5 # symb N1 #1 NIM+ C1 #2 CIM+ N2 #3 NIM+ C2 #4 C5 C3 #5 C5 C4 #6 CR C5 #7 CR N3 #8 NO2 O1 #9 O2N O2 #10 O2N H1 #11 HC H2 #12 HIM+ H3 #13 HC H4 #14 HC H5 #15 HC H6 #16 HC H7 #17 HC H8 #18 HC # char N1 #1 -0.764 C1 #2 0.650 N2 #3 -0.700 C2 #4 0.200 C3 #5 0.442 C4 #6 0.514 C5 #7 0.000 N3 #8 0.948 O1 #9 -0.520 O2 #10 -0.520 H1 #11 0.150 H2 #12 0.450 H3 #13 0.150 H4 #14 0.000 H5 #15 0.000 H6 #16 0.000 H7 #17 0.000 H8 #18 0.000 # fchar N1 #1 0.500 C1 #2 0.000 N2 #3 0.500 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 N3 #8 0.000 O1 #9 0.000 O2 #10 0.000 H1 #11 0.000 H2 #12 0.000 H3 #13 0.000 H4 #14 0.000 H5 #15 0.000 H6 #16 0.000 H7 #17 0.000 H8 #18 0.000 model JIYTOA RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty N1 #1 38 C1 #2 37 O1 #3 35 C2 #4 37 C3 #5 37 C4 #6 37 C5 #7 37 H1 #8 5 H2 #9 5 H3 #10 5 H4 #11 5 # symb N1 #1 NPYD C1 #2 CB O1 #3 OM2 C2 #4 CB C3 #5 CB C4 #6 CB C5 #7 CB H1 #8 HC H2 #9 HC H3 #10 HC H4 #11 HC # char N1 #1 -0.620 C1 #2 0.139 O1 #3 -0.829 C2 #4 -0.150 C3 #5 -0.150 C4 #6 -0.150 C5 #7 0.160 H1 #8 0.150 H2 #9 0.150 H3 #10 0.150 H4 #11 0.150 # fchar N1 #1 0.000 C1 #2 0.000 O1 #3 -1.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 H1 #8 0.000 H2 #9 0.000 H3 #10 0.000 H4 #11 0.000 model JIZWUK # ty H1 #1 5 H2 #2 5 H3 #3 5 H4 #4 5 H5 #5 5 H6 #6 5 H7 #7 5 H8 #8 5 H9 #9 5 S1 #10 15 N1 #11 8 SI1 #12 19 CL1 #13 12 CL2 #14 12 CL3 #15 12 C1 #16 1 C2 #17 1 C3 #18 1 C4 #19 1 N1F #20 8 SI1F #21 19 C1F #22 1 CL1F #23 12 CL2F #24 12 CL3F #25 12 C2F #26 1 C3F #27 1 C4F #28 1 H1F #29 5 H2F #30 5 H3F #31 5 H4F #32 5 H5F #33 5 H6F #34 5 H7F #35 5 H8F #36 5 H9F #37 5 # symb H1 #1 HC H2 #2 HC H3 #3 HC H4 #4 HC H5 #5 HC H6 #6 HC H7 #7 HC H8 #8 HC H9 #9 HC S1 #10 S N1 #11 NR SI1 #12 SI CL1 #13 CL CL2 #14 CL CL3 #15 CL C1 #16 CR C2 #17 CR C3 #18 CR C4 #19 CR N1F #20 NR SI1F #21 SI C1F #22 CR CL1F #23 CL CL2F #24 CL CL3F #25 CL C2F #26 CR C3F #27 CR C4F #28 CR H1F #29 HC H2F #30 HC H3F #31 HC H4F #32 HC H5F #33 HC H6F #34 HC H7F #35 HC H8F #36 HC H9F #37 HC # char H1 #1 0.000 H2 #2 0.000 H3 #3 0.000 H4 #4 0.000 H5 #5 0.000 H6 #6 0.000 H7 #7 0.000 H8 #8 0.000 H9 #9 0.000 S1 #10 0.034 N1 #11 -0.634 SI1 #12 1.457 CL1 #13 -0.370 CL2 #14 -0.370 CL3 #15 -0.370 C1 #16 0.270 C2 #17 0.000 C3 #18 0.000 C4 #19 0.000 N1F #20 -0.634 SI1F #21 1.457 C1F #22 0.270 CL1F #23 -0.370 CL2F #24 -0.370 CL3F #25 -0.370 C2F #26 0.000 C3F #27 0.000 C4F #28 0.000 H1F #29 0.000 H2F #30 0.000 H3F #31 0.000 H4F #32 0.000 H5F #33 0.000 H6F #34 0.000 H7F #35 0.000 H8F #36 0.000 H9F #37 0.000 # fchar H1 #1 0.000 H2 #2 0.000 H3 #3 0.000 H4 #4 0.000 H5 #5 0.000 H6 #6 0.000 H7 #7 0.000 H8 #8 0.000 H9 #9 0.000 S1 #10 0.000 N1 #11 0.000 SI1 #12 0.000 CL1 #13 0.000 CL2 #14 0.000 CL3 #15 0.000 C1 #16 0.000 C2 #17 0.000 C3 #18 0.000 C4 #19 0.000 N1F #20 0.000 SI1F #21 0.000 C1F #22 0.000 CL1F #23 0.000 CL2F #24 0.000 CL3F #25 0.000 C2F #26 0.000 C3F #27 0.000 C4F #28 0.000 H1F #29 0.000 H2F #30 0.000 H3F #31 0.000 H4F #32 0.000 H5F #33 0.000 H6F #34 0.000 H7F #35 0.000 H8F #36 0.000 H9F #37 0.000 model JOFDUD # ty SI1 #1 19 CL1 #2 12 C1 #3 1 C2 #4 1 C3 #5 1 N1 #6 9 C4 #7 4 O1 #8 7 H1 #9 5 H2 #10 5 H3 #11 5 H4 #12 5 H5 #13 5 H6 #14 5 H7 #15 5 H8 #16 5 # symb SI1 #1 SI CL1 #2 CL C1 #3 CR C2 #4 CR C3 #5 CR N1 #6 N=C C4 #7 =C= O1 #8 O=C H1 #9 HC H2 #10 HC H3 #11 HC H4 #12 HC H5 #13 HC H6 #14 HC H7 #15 HC H8 #16 HC # char SI1 #1 0.641 CL1 #2 -0.290 C1 #3 0.209 C2 #4 -0.081 C3 #5 -0.081 N1 #6 -0.700 C4 #7 0.787 O1 #8 -0.487 H1 #9 0.000 H2 #10 0.000 H3 #11 0.000 H4 #12 0.000 H5 #13 0.000 H6 #14 0.000 H7 #15 0.000 H8 #16 0.000 # fchar SI1 #1 0.000 CL1 #2 0.000 C1 #3 0.000 C2 #4 0.000 C3 #5 0.000 N1 #6 0.000 C4 #7 0.000 O1 #8 0.000 H1 #9 0.000 H2 #10 0.000 H3 #11 0.000 H4 #12 0.000 H5 #13 0.000 H6 #14 0.000 H7 #15 0.000 H8 #16 0.000 model KAFXIY RING 1 HAS 2 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING SUBRING 2 IS A 4-MEMBERED RING RING 2 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING # ty CL1 #1 12 CL2 #2 12 O1 #3 7 C1 #4 22 C2 #5 22 C3 #6 22 C4 #7 3 C5 #8 20 C6 #9 20 C7 #10 22 C8 #11 22 C9 #12 22 C10 #13 1 H1 #14 5 H2 #15 5 H3 #16 5 H4 #17 5 H5 #18 5 H6 #19 5 H7 #20 5 H8 #21 5 H9 #22 5 H10 #23 5 H11 #24 5 H12 #25 5 # symb CL1 #1 CL CL2 #2 CL O1 #3 O=CR C1 #4 CR3R C2 #5 CR3R C3 #6 CR3R C4 #7 C=OR C5 #8 CR4R C6 #9 CR4R C7 #10 CR3R C8 #11 CR3R C9 #12 CR3R C10 #13 CR H1 #14 HC H2 #15 HC H3 #16 HC H4 #17 HC H5 #18 HC H6 #19 HC H7 #20 HC H8 #21 HC H9 #22 HC H10 #23 HC H11 #24 HC H12 #25 HC # char CL1 #1 -0.290 CL2 #2 -0.290 O1 #3 -0.570 C1 #4 -0.200 C2 #5 -0.200 C3 #6 -0.076 C4 #7 0.517 C5 #8 0.633 C6 #9 0.152 C7 #10 -0.176 C8 #11 -0.200 C9 #12 -0.200 C10 #13 0.000 H1 #14 0.100 H2 #15 0.100 H3 #16 0.100 H4 #17 0.100 H5 #18 0.100 H6 #19 0.100 H7 #20 0.100 H8 #21 0.100 H9 #22 0.100 H10 #23 0.000 H11 #24 0.000 H12 #25 0.000 # fchar CL1 #1 0.000 CL2 #2 0.000 O1 #3 0.000 C1 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 C9 #12 0.000 C10 #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000 H4 #17 0.000 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000 H8 #21 0.000 H9 #22 0.000 H10 #23 0.000 H11 #24 0.000 H12 #25 0.000 model KAGBOJ RING 1 HAS 2 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 6 PI electrons SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty O1 #1 6 C1 #2 2 C2 #3 2 C3 #4 3 C4 #5 37 C5 #6 37 C6 #7 37 C7 #8 37 C8 #9 37 C9 #10 37 O2 #11 7 C10 #12 37 C11 #13 37 C12 #14 37 C13 #15 37 C14 #16 37 C15 #17 37 O3 #18 6 C16 #19 1 O4 #20 6 C17 #21 1 H1 #22 5 H2 #23 5 H3 #24 5 H4 #25 5 H5 #26 5 H6 #27 5 H7 #28 5 H8 #29 5 H9 #30 5 H10 #31 5 H11 #32 5 H12 #33 5 H13 #34 5 H14 #35 5 # symb O1 #1 OC=C C1 #2 C=C C2 #3 C=C C3 #4 C=OR C4 #5 CB C5 #6 CB C6 #7 CB C7 #8 CB C8 #9 CB C9 #10 CB O2 #11 O=CR C10 #12 CB C11 #13 CB C12 #14 CB C13 #15 CB C14 #16 CB C15 #17 CB O3 #18 OC=C C16 #19 CR O4 #20 OC=C C17 #21 CR H1 #22 HC H2 #23 HC H3 #24 HC H4 #25 HC H5 #26 HC H6 #27 HC H7 #28 HC H8 #29 HC H9 #30 HC H10 #31 HC H11 #32 HC H12 #33 HC H13 #34 HC H14 #35 HC # char O1 #1 -0.159 C1 #2 0.048 C2 #3 -0.136 C3 #4 0.469 C4 #5 -0.150 C5 #6 -0.150 C6 #7 -0.150 C7 #8 -0.150 C8 #9 0.083 C9 #10 0.086 O2 #11 -0.570 C10 #12 0.028 C11 #13 0.083 C12 #14 -0.150 C13 #15 -0.150 C14 #16 -0.150 C15 #17 0.083 O3 #18 -0.363 C16 #19 0.280 O4 #20 -0.363 C17 #21 0.280 H1 #22 0.150 H2 #23 0.150 H3 #24 0.150 H4 #25 0.150 H5 #26 0.150 H6 #27 0.000 H7 #28 0.000 H8 #29 0.000 H9 #30 0.150 H10 #31 0.150 H11 #32 0.150 H12 #33 0.000 H13 #34 0.000 H14 #35 0.000 # fchar O1 #1 0.000 C1 #2 0.000 C2 #3 0.000 C3 #4 0.000 C4 #5 0.000 C5 #6 0.000 C6 #7 0.000 C7 #8 0.000 C8 #9 0.000 C9 #10 0.000 O2 #11 0.000 C10 #12 0.000 C11 #13 0.000 C12 #14 0.000 C13 #15 0.000 C14 #16 0.000 C15 #17 0.000 O3 #18 0.000 C16 #19 0.000 O4 #20 0.000 C17 #21 0.000 H1 #22 0.000 H2 #23 0.000 H3 #24 0.000 H4 #25 0.000 H5 #26 0.000 H6 #27 0.000 H7 #28 0.000 H8 #29 0.000 H9 #30 0.000 H10 #31 0.000 H11 #32 0.000 H12 #33 0.000 H13 #34 0.000 H14 #35 0.000 model KAKGOS RING 1 HAS 3 SUBRINGS SUBRING 3 IS A 4-MEMBERED RING PI PAIR ON O OR S 1 PI PAIR ON SP2-N 2 SUBRING 1 has 4 PI electrons SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC # ty S1 #1 15 N1 #2 10 O1 #3 7 C1 #4 37 C2 #5 37 C3 #6 37 C4 #7 37 C5 #8 37 C6 #9 37 C7 #10 3 C8 #11 20 C9 #12 20 C10 #13 1 C11 #14 1 C12 #15 1 H1 #16 5 H2 #17 5 H3 #18 5 H4 #19 5 H5 #20 5 H6 #21 5 H7 #22 5 H8 #23 5 H9 #24 5 H10 #25 5 H11 #26 5 H12 #27 5 H13 #28 5 # symb S1 #1 S N1 #2 NC=O O1 #3 O=CN C1 #4 CB C2 #5 CB C3 #6 CB C4 #7 CB C5 #8 CB C6 #9 CB C7 #10 C=ON C8 #11 CR4R C9 #12 CR4R C10 #13 CR C11 #14 CR C12 #15 CR H1 #16 HC H2 #17 HC H3 #18 HC H4 #19 HC H5 #20 HC H6 #21 HC H7 #22 HC H8 #23 HC H9 #24 HC H10 #25 HC H11 #26 HC H12 #27 HC H13 #28 HC # char S1 #1 -0.319 N1 #2 -0.402 O1 #3 -0.570 C1 #4 0.102 C2 #5 -0.150 C3 #6 -0.150 C4 #7 -0.150 C5 #8 -0.150 C6 #9 0.117 C7 #10 0.577 C8 #11 0.053 C9 #12 0.442 C10 #13 0.000 C11 #14 0.000 C12 #15 0.000 H1 #16 0.150 H2 #17 0.150 H3 #18 0.150 H4 #19 0.150 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000 H10 #25 0.000 H11 #26 0.000 H12 #27 0.000 H13 #28 0.000 # fchar S1 #1 0.000 N1 #2 0.000 O1 #3 0.000 C1 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 C9 #12 0.000 C10 #13 0.000 C11 #14 0.000 C12 #15 0.000 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000 H10 #25 0.000 H11 #26 0.000 H12 #27 0.000 H13 #28 0.000 model KAMCUW RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING RING 2 HAS 1 SUBRINGS PI PAIR ON SP2-N 10 PI PAIR ON SP2-N 13 SUBRING 1 has 6 PI electrons RING 3 HAS 1 SUBRINGS PI PAIR ON O OR S 17 SUBRING 1 has 2 PI electrons # ty BR1 #1 13 BR2 #2 13 C1 #3 22 C2 #4 22 C3 #5 22 C4 #6 2 C5 #7 2 C6 #8 3 O1 #9 7 N1 #10 10 C7 #11 3 O2 #12 7 N2 #13 10 C8 #14 1 O3 #15 6 C9 #16 1 O4 #17 6 C10 #18 1 O5 #19 6 C11 #20 1 C12 #21 1 H1 #22 5 H2 #23 5 H3 #24 5 H4 #25 28 H5 #26 5 H6 #27 5 H7 #28 5 H8 #29 5 H9 #30 21 H10 #31 5 H11 #32 5 H12 #33 5 H13 #34 5 H14 #35 21 # symb BR1 #1 BR BR2 #2 BR C1 #3 CR3R C2 #4 CR3R C3 #5 CR3R C4 #6 C=C C5 #7 C=C C6 #8 C=ON O1 #9 O=CN N1 #10 NC=O C7 #11 CONN O2 #12 O=CN N2 #13 NC=O C8 #14 CR O3 #15 OR C9 #16 CR O4 #17 OR C10 #18 CR O5 #19 OR C11 #20 CR C12 #21 CR H1 #22 HC H2 #23 HC H3 #24 HC H4 #25 HNCO H5 #26 HC H6 #27 HC H7 #28 HC H8 #29 HC H9 #30 HOR H10 #31 HC H11 #32 HC H12 #33 HC H13 #34 HC H14 #35 HOR # char BR1 #1 -0.143 BR2 #2 -0.143 C1 #3 0.286 C2 #4 -0.200 C3 #5 -0.060 C4 #6 -0.041 C5 #7 -0.026 C6 #8 0.616 O1 #9 -0.570 N1 #10 -0.490 C7 #11 0.690 O2 #12 -0.570 N2 #13 -0.469 C8 #14 0.280 O3 #15 -0.680 C9 #16 0.280 O4 #17 -0.560 C10 #18 0.280 O5 #19 -0.680 C11 #20 0.000 C12 #21 0.580 H1 #22 0.100 H2 #23 0.100 H3 #24 0.100 H4 #25 0.370 H5 #26 0.000 H6 #27 0.150 H7 #28 0.000 H8 #29 0.000 H9 #30 0.400 H10 #31 0.000 H11 #32 0.000 H12 #33 0.000 H13 #34 0.000 H14 #35 0.400 # fchar BR1 #1 0.000 BR2 #2 0.000 C1 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000 O1 #9 0.000 N1 #10 0.000 C7 #11 0.000 O2 #12 0.000 N2 #13 0.000 C8 #14 0.000 O3 #15 0.000 C9 #16 0.000 O4 #17 0.000 C10 #18 0.000 O5 #19 0.000 C11 #20 0.000 C12 #21 0.000 H1 #22 0.000 H2 #23 0.000 H3 #24 0.000 H4 #25 0.000 H5 #26 0.000 H6 #27 0.000 H7 #28 0.000 H8 #29 0.000 H9 #30 0.000 H10 #31 0.000 H11 #32 0.000 H12 #33 0.000 H13 #34 0.000 H14 #35 0.000 model KAMJAJ RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS PI PAIR ON SP2-N 14 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty CL1 #1 12 C1 #2 37 C2 #3 37 C3 #4 37 C4 #5 37 C5 #6 37 C6 #7 37 C7 #8 3 C8 #9 1 C9 #10 63 C10 #11 64 C11 #12 1 N1 #13 67 N2 #14 39 N3 #15 66 N4 #16 65 O1 #17 32 H1 #18 5 H2 #19 5 H3 #20 5 H4 #21 5 H5 #22 5 H6 #23 5 H7 #24 5 H8 #25 5 H9 #26 5 H10 #27 5 H11 #28 5 # symb CL1 #1 CL C1 #2 CB C2 #3 CB C3 #4 CB C4 #5 CB C5 #6 CB C6 #7 CB C7 #8 C=N C8 #9 CR C9 #10 C5A C10 #11 C5B C11 #12 CR N1 #13 N2OX N2 #14 NPYL N3 #15 N5B N4 #16 N5A O1 #17 OXN H1 #18 HC H2 #19 HC H3 #20 HC H4 #21 HC H5 #22 HC H6 #23 HC H7 #24 HC H8 #25 HC H9 #26 HC H10 #27 HC H11 #28 HC # char CL1 #1 -0.177 C1 #2 0.177 C2 #3 -0.150 C3 #4 -0.150 C4 #5 0.086 C5 #6 -0.150 C6 #7 -0.150 C7 #8 -0.143 C8 #9 0.317 C9 #10 0.037 C10 #11 0.366 C11 #12 0.099 N1 #13 0.530 N2 #14 0.314 N3 #15 -0.565 N4 #16 -0.707 O1 #17 -0.633 H1 #18 0.150 H2 #19 0.150 H3 #20 0.150 H4 #21 0.150 H5 #22 0.000 H6 #23 0.000 H7 #24 0.150 H8 #25 0.150 H9 #26 0.000 H10 #27 0.000 H11 #28 0.000 # fchar CL1 #1 0.000 C1 #2 0.000 C2 #3 0.000 C3 #4 0.000 C4 #5 0.000 C5 #6 0.000 C6 #7 0.000 C7 #8 0.000 C8 #9 0.000 C9 #10 0.000 C10 #11 0.000 C11 #12 0.000 N1 #13 0.000 N2 #14 0.000 N3 #15 0.000 N4 #16 0.000 O1 #17 0.000 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000 H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000 H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 H11 #28 0.000 model KANWEB RING 1 HAS 2 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 6 PI electrons SUBRING 2 has 2 PI electrons SUBRING 1 IS AROMATIC EXOCYCLIC MULT BOND 8 2 EXOCYCLIC MULT BOND 9 3 # ty S1 #1 44 N1 #2 65 N2 #3 65 N3 #4 42 N4 #5 42 N5 #6 42 N6 #7 42 C1 #8 64 C2 #9 64 C3 #10 2 C4 #11 2 C5 #12 2 C6 #13 2 C7 #14 2 C8 #15 2 C9 #16 4 C10 #17 4 C11 #18 4 C12 #19 4 H1 #20 5 H2 #21 5 # symb S1 #1 STHI N1 #2 N5A N2 #3 N5A N3 #4 NSP N4 #5 NSP N5 #6 NSP N6 #7 NSP C1 #8 C5B C2 #9 C5B C3 #10 C=C C4 #11 C=C C5 #12 C=C C6 #13 C=C C7 #14 C=C C8 #15 C=C C9 #16 CSP C10 #17 CSP C11 #18 CSP C12 #19 CSP H1 #20 HC H2 #21 HC # char S1 #1 0.441 N1 #2 -0.510 N2 #3 -0.510 N3 #4 -0.557 N4 #5 -0.557 N5 #6 -0.557 N6 #7 -0.557 C1 #8 0.243 C2 #9 0.243 C3 #10 0.046 C4 #11 0.046 C5 #12 -0.150 C6 #13 -0.150 C7 #14 0.130 C8 #15 0.130 C9 #16 0.492 C10 #17 0.492 C11 #18 0.492 C12 #19 0.492 H1 #20 0.150 H2 #21 0.150 # fchar S1 #1 0.000 N1 #2 0.000 N2 #3 0.000 N3 #4 0.000 N4 #5 0.000 N5 #6 0.000 N6 #7 0.000 C1 #8 0.000 C2 #9 0.000 C3 #10 0.000 C4 #11 0.000 C5 #12 0.000 C6 #13 0.000 C7 #14 0.000 C8 #15 0.000 C9 #16 0.000 C10 #17 0.000 C11 #18 0.000 C12 #19 0.000 H1 #20 0.000 H2 #21 0.000 model KANZOO RING 1 HAS 2 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 2 IS AROMATIC RING 2 HAS 2 SUBRINGS PI PAIR ON O OR S 25 SUBRING 1 has 2 PI electrons PI PAIR ON O OR S 24 PI PAIR ON O OR S 23 SUBRING 2 has 4 PI electrons # ty CL1 #1 12 CL2 #2 12 CL3 #3 12 N1 #4 38 C1 #5 37 N2 #6 38 C2 #7 37 N3 #8 38 C3 #9 37 N4 #10 38 C4 #11 37 C5 #12 37 C6 #13 37 N5 #14 40 C7 #15 1 C8 #16 1 C9 #17 1 C10 #18 1 C11 #19 1 C12 #20 1 C13 #21 1 C14 #22 1 O1 #23 6 O2 #24 6 O3 #25 6 O4 #26 6 H1 #27 28 H2 #28 5 H3 #29 5 H4 #30 5 H5 #31 5 H6 #32 5 H7 #33 5 H8 #34 5 H9 #35 5 H10 #36 5 H11 #37 5 H12 #38 5 H13 #39 5 H14 #40 21 # symb CL1 #1 CL CL2 #2 CL CL3 #3 CL N1 #4 NPYD C1 #5 CB N2 #6 NPYD C2 #7 CB N3 #8 NPYD C3 #9 CB N4 #10 NPYD C4 #11 CB C5 #12 CB C6 #13 CB N5 #14 NC=N C7 #15 CR C8 #16 CR C9 #17 CR C10 #18 CR C11 #19 CR C12 #20 CR C13 #21 CR C14 #22 CR O1 #23 OR O2 #24 OR O3 #25 OR O4 #26 OR H1 #27 HNCN H2 #28 HC H3 #29 HC H4 #30 HC H5 #31 HC H6 #32 HC H7 #33 HC H8 #34 HC H9 #35 HC H10 #36 HC H11 #37 HC H12 #38 HC H13 #39 HC H14 #40 HOR # char CL1 #1 -0.177 CL2 #2 -0.177 CL3 #3 -0.177 N1 #4 -0.620 C1 #5 0.797 N2 #6 -0.620 C2 #7 0.487 N3 #8 -0.620 C3 #9 0.797 N4 #10 -0.620 C4 #11 0.410 C5 #12 0.310 C6 #13 0.310 N5 #14 -0.869 C7 #15 0.649 C8 #16 0.280 C9 #17 0.280 C10 #18 0.280 C11 #19 0.280 C12 #20 0.560 C13 #21 0.000 C14 #22 0.000 O1 #23 -0.560 O2 #24 -0.560 O3 #25 -0.560 O4 #26 -0.680 H1 #27 0.400 H2 #28 0.000 H3 #29 0.000 H4 #30 0.000 H5 #31 0.000 H6 #32 0.000 H7 #33 0.000 H8 #34 0.000 H9 #35 0.000 H10 #36 0.000 H11 #37 0.000 H12 #38 0.000 H13 #39 0.000 H14 #40 0.400 # fchar CL1 #1 0.000 CL2 #2 0.000 CL3 #3 0.000 N1 #4 0.000 C1 #5 0.000 N2 #6 0.000 C2 #7 0.000 N3 #8 0.000 C3 #9 0.000 N4 #10 0.000 C4 #11 0.000 C5 #12 0.000 C6 #13 0.000 N5 #14 0.000 C7 #15 0.000 C8 #16 0.000 C9 #17 0.000 C10 #18 0.000 C11 #19 0.000 C12 #20 0.000 C13 #21 0.000 C14 #22 0.000 O1 #23 0.000 O2 #24 0.000 O3 #25 0.000 O4 #26 0.000 H1 #27 0.000 H2 #28 0.000 H3 #29 0.000 H4 #30 0.000 H5 #31 0.000 H6 #32 0.000 H7 #33 0.000 H8 #34 0.000 H9 #35 0.000 H10 #36 0.000 H11 #37 0.000 H12 #38 0.000 H13 #39 0.000 H14 #40 0.000 model KAPCUZ RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 3 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty S1 #1 72 S2 #2 72 N1 #3 81 N2 #4 81 C1 #5 41 C2 #6 78 C3 #7 78 C4 #8 80 C5 #9 1 C6 #10 1 H1 #11 5 H2 #12 5 H3 #13 5 H4 #14 5 H5 #15 5 H6 #16 5 H7 #17 5 H8 #18 5 # symb S1 #1 S2CM S2 #2 S2CM N1 #3 NIM+ N2 #4 NIM+ C1 #5 CS2M C2 #6 C5 C3 #7 C5 C4 #8 CIM+ C5 #9 CR C6 #10 CR H1 #11 HC H2 #12 HC H3 #13 HC H4 #14 HC H5 #15 HC H6 #16 HC H7 #17 HC H8 #18 HC # char S1 #1 -0.750 S2 #2 -0.750 N1 #3 -0.764 N2 #4 -0.764 C1 #5 0.696 C2 #6 0.200 C3 #7 0.200 C4 #8 0.604 C5 #9 0.514 C6 #10 0.514 H1 #11 0.150 H2 #12 0.150 H3 #13 0.000 H4 #14 0.000 H5 #15 0.000 H6 #16 0.000 H7 #17 0.000 H8 #18 0.000 # fchar S1 #1 -0.500 S2 #2 -0.500 N1 #3 0.500 N2 #4 0.500 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 H1 #11 0.000 H2 #12 0.000 H3 #13 0.000 H4 #14 0.000 H5 #15 0.000 H6 #16 0.000 H7 #17 0.000 H8 #18 0.000 model KARYAD RING 1 HAS 3 SUBRINGS SUBRING 1 has 0 PI electrons SUBRING 2 has 0 PI electrons SUBRING 3 has 0 PI electrons # ty S1 #1 18 O1 #2 32 O2 #3 32 N1 #4 42 C1 #5 1 C2 #6 1 C3 #7 1 C4 #8 1 C5 #9 1 C6 #10 1 C7 #11 1 C8 #12 1 C9 #13 4 C10 #14 1 C11 #15 1 H1 #16 5 H2 #17 5 H3 #18 5 H4 #19 5 H5 #20 5 H6 #21 5 H7 #22 5 H8 #23 5 H9 #24 5 H10 #25 5 H11 #26 5 H12 #27 5 H13 #28 5 H14 #29 5 H15 #30 5 # symb S1 #1 SO2 O1 #2 O2S O2 #3 O2S N1 #4 NSP C1 #5 CR C2 #6 CR C3 #7 CR C4 #8 CR C5 #9 CR C6 #10 CR C7 #11 CR C8 #12 CR C9 #13 CSP C10 #14 CR C11 #15 CR H1 #16 HC H2 #17 HC H3 #18 HC H4 #19 HC H5 #20 HC H6 #21 HC H7 #22 HC H8 #23 HC H9 #24 HC H10 #25 HC H11 #26 HC H12 #27 HC H13 #28 HC H14 #29 HC H15 #30 HC # char S1 #1 1.090 O1 #2 -0.650 O2 #3 -0.650 N1 #4 -0.557 C1 #5 0.305 C2 #6 0.105 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000 C9 #13 0.357 C10 #14 0.000 C11 #15 0.000 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000 H10 #25 0.000 H11 #26 0.000 H12 #27 0.000 H13 #28 0.000 H14 #29 0.000 H15 #30 0.000 # fchar S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 N1 #4 0.000 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000 C9 #13 0.000 C10 #14 0.000 C11 #15 0.000 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000 H10 #25 0.000 H11 #26 0.000 H12 #27 0.000 H13 #28 0.000 H14 #29 0.000 H15 #30 0.000 model KASBAH RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty C1 #1 37 C2 #2 37 C3 #3 37 C4 #4 37 C5 #5 37 C6 #6 37 C7 #7 1 N1 #8 43 N2 #9 45 C8 #10 4 N3 #11 42 O1 #12 32 O2 #13 32 H1 #14 5 H2 #15 5 H3 #16 5 H4 #17 5 H5 #18 5 H6 #19 5 H7 #20 5 # symb C1 #1 CB C2 #2 CB C3 #3 CB C4 #4 CB C5 #5 CB C6 #6 CB C7 #7 CR N1 #8 NC%N N2 #9 NO2 C8 #10 CSP N3 #11 NSP O1 #12 O2N O2 #13 O2N H1 #14 HC H2 #15 HC H3 #16 HC H4 #17 HC H5 #18 HC H6 #19 HC H7 #20 HC # char C1 #1 -0.143 C2 #2 -0.150 C3 #3 -0.150 C4 #4 -0.150 C5 #5 -0.150 C6 #6 -0.150 C7 #7 0.499 N1 #8 -0.548 N2 #9 1.106 C8 #10 0.683 N3 #11 -0.557 O1 #12 -0.520 O2 #13 -0.520 H1 #14 0.150 H2 #15 0.150 H3 #16 0.150 H4 #17 0.150 H5 #18 0.150 H6 #19 0.000 H7 #20 0.000 # fchar C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 N1 #8 0.000 N2 #9 0.000 C8 #10 0.000 N3 #11 0.000 O1 #12 0.000 O2 #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000 H4 #17 0.000 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000 model KASBOV RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty C1 #1 37 C2 #2 37 C3 #3 37 C4 #4 37 C5 #5 37 C6 #6 37 C7 #7 4 C8 #8 4 C9 #9 3 C10 #10 1 C11 #11 1 O1 #12 6 O2 #13 7 O3 #14 6 O4 #15 6 H1 #16 5 H2 #17 5 H3 #18 5 H4 #19 24 H5 #20 5 H6 #21 5 H7 #22 5 H8 #23 5 H9 #24 5 H10 #25 5 # symb C1 #1 CB C2 #2 CB C3 #3 CB C4 #4 CB C5 #5 CB C6 #6 CB C7 #7 CSP C8 #8 CSP C9 #9 COO C10 #10 CR C11 #11 CR O1 #12 OC=O O2 #13 O=CO O3 #14 OC=C O4 #15 OC=C H1 #16 HC H2 #17 HC H3 #18 HC H4 #19 HOCO H5 #20 HC H6 #21 HC H7 #22 HC H8 #23 HC H9 #24 HC H10 #25 HC # char C1 #1 0.073 C2 #2 -0.150 C3 #3 0.083 C4 #4 0.083 C5 #5 -0.150 C6 #6 -0.150 C7 #7 -0.073 C8 #8 -0.105 C9 #9 0.825 C10 #10 0.280 C11 #11 0.280 O1 #12 -0.650 O2 #13 -0.570 O3 #14 -0.363 O4 #15 -0.363 H1 #16 0.150 H2 #17 0.150 H3 #18 0.150 H4 #19 0.500 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000 H10 #25 0.000 # fchar C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 C10 #10 0.000 C11 #11 0.000 O1 #12 0.000 O2 #13 0.000 O3 #14 0.000 O4 #15 0.000 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000 H10 #25 0.000 model KATNAU RING 1 HAS 2 SUBRINGS SUBRING 1 has 4 PI electrons PI PAIR ON SP2-N 6 PI PAIR ON SP2-N 7 SUBRING 2 has 6 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty S1 #1 18 O1 #2 32 O2 #3 32 N1 #4 9 N2 #5 9 N3 #6 40 N4 #7 40 C1 #8 3 C2 #9 2 C3 #10 3 C4 #11 2 C5 #12 1 C6 #13 1 C7 #14 37 C8 #15 37 C9 #16 37 C10 #17 37 C11 #18 37 C12 #19 37 H3 #20 28 H4 #21 5 H5 #22 5 H6 #23 5 H7 #24 5 H8 #25 5 H9 #26 5 H10 #27 5 H11 #28 5 H12 #29 5 H13 #30 5 H14 #31 5 # symb S1 #1 SO2N O1 #2 O2S O2 #3 O2S N1 #4 N=C N2 #5 N=C N3 #6 NC=C N4 #7 NC=N C1 #8 C=N C2 #9 C=C C3 #10 C=N C4 #11 C=C C5 #12 CR C6 #13 CR C7 #14 CB C8 #15 CB C9 #16 CB C10 #17 CB C11 #18 CB C12 #19 CB H3 #20 HNCC H4 #21 HC H5 #22 HC H6 #23 HC H7 #24 HC H8 #25 HC H9 #26 HC H10 #27 HC H11 #28 HC H12 #29 HC H13 #30 HC H14 #31 HC # char S1 #1 1.465 O1 #2 -0.650 O2 #3 -0.650 N1 #4 -0.638 N2 #5 -0.621 N3 #6 -0.500 N4 #7 -0.419 C1 #8 0.387 C2 #9 0.185 C3 #10 0.486 C4 #11 -0.038 C5 #12 0.369 C6 #13 0.138 C7 #14 0.086 C8 #15 -0.150 C9 #16 -0.150 C10 #17 -0.150 C11 #18 -0.150 C12 #19 -0.150 H3 #20 0.400 H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000 H8 #25 0.000 H9 #26 0.000 H10 #27 0.150 H11 #28 0.150 H12 #29 0.150 H13 #30 0.150 H14 #31 0.150 # fchar S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 N1 #4 0.000 N2 #5 0.000 N3 #6 0.000 N4 #7 0.000 C1 #8 0.000 C2 #9 0.000 C3 #10 0.000 C4 #11 0.000 C5 #12 0.000 C6 #13 0.000 C7 #14 0.000 C8 #15 0.000 C9 #16 0.000 C10 #17 0.000 C11 #18 0.000 C12 #19 0.000 H3 #20 0.000 H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000 H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 H11 #28 0.000 H12 #29 0.000 H13 #30 0.000 H14 #31 0.000 model KAVFUI RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 1 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty N1 #1 39 N2 #2 45 O1 #3 32 O2 #4 32 C1 #5 63 H1 #6 5 N3 #7 66 C2 #8 64 N4 #9 45 O3 #10 32 O4 #11 32 C3 #12 63 H2 #13 5 # symb N1 #1 NPYL N2 #2 NO2 O1 #3 O2N O2 #4 O2N C1 #5 C5A H1 #6 HC N3 #7 N5B C2 #8 C5B N4 #9 NO2 O3 #10 O2N O4 #11 O2N C3 #12 C5A H2 #13 HC # char N1 #1 0.459 N2 #2 0.884 O1 #3 -0.520 O2 #4 -0.520 C1 #5 0.037 H1 #6 0.150 N3 #7 -0.565 C2 #8 0.306 N4 #9 0.961 O3 #10 -0.520 O4 #11 -0.520 C3 #12 -0.302 H2 #13 0.150 # fchar N1 #1 0.000 N2 #2 0.000 O1 #3 0.000 O2 #4 0.000 C1 #5 0.000 H1 #6 0.000 N3 #7 0.000 C2 #8 0.000 N4 #9 0.000 O3 #10 0.000 O4 #11 0.000 C3 #12 0.000 H2 #13 0.000 model KAVTEG RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 1 PI PAIR ON O OR S 3 SUBRING 1 has 4 PI electrons PI PAIR ON SP2-N 1 PI PAIR ON O OR S 10 SUBRING 2 has 4 PI electrons # ty N1 #1 8 C1 #2 1 O1 #3 6 C2 #4 1 C3 #5 1 C4 #6 1 C5 #7 1 C6 #8 3 O2 #9 7 O3 #10 6 C7 #11 1 O4 #12 6 C8 #13 3 O5 #14 7 C9 #15 1 H1 #16 5 H2 #17 5 H3 #18 5 H4 #19 5 H5 #20 5 H6 #21 5 H7 #22 5 H8 #23 5 H9 #24 5 H10 #25 5 H11 #26 5 H12 #27 5 H13 #28 5 # symb N1 #1 NR C1 #2 CR O1 #3 OR C2 #4 CR C3 #5 CR C4 #6 CR C5 #7 CR C6 #8 COO O2 #9 O=CO O3 #10 OC=O C7 #11 CR O4 #12 OC=O C8 #13 COO O5 #14 O=CO C9 #15 CR H1 #16 HC H2 #17 HC H3 #18 HC H4 #19 HC H5 #20 HC H6 #21 HC H7 #22 HC H8 #23 HC H9 #24 HC H10 #25 HC H11 #26 HC H12 #27 HC H13 #28 HC # char N1 #1 -0.640 C1 #2 0.550 O1 #3 -0.560 C2 #4 0.280 C3 #5 0.000 C4 #6 0.270 C5 #7 0.061 C6 #8 0.659 O2 #9 -0.570 O3 #10 -0.050 C7 #11 0.280 O4 #12 -0.430 C8 #13 0.659 O5 #14 -0.570 C9 #15 0.061 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000 H10 #25 0.000 H11 #26 0.000 H12 #27 0.000 H13 #28 0.000 # fchar N1 #1 0.000 C1 #2 0.000 O1 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000 O2 #9 0.000 O3 #10 0.000 C7 #11 0.000 O4 #12 0.000 C8 #13 0.000 O5 #14 0.000 C9 #15 0.000 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000 H10 #25 0.000 H11 #26 0.000 H12 #27 0.000 H13 #28 0.000 model KECSIU RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 6 PI electrons # ty S1 #1 15 S2 #2 16 F1 #3 11 F2 #4 11 F3 #5 11 F4 #6 11 F5 #7 11 F6 #8 11 F7 #9 11 F8 #10 11 C1 #11 2 C2 #12 2 C3 #13 2 C4 #14 2 C5 #15 2 C6 #16 1 C7 #17 2 C8 #18 3 C9 #19 1 C10 #20 1 C11 #21 1 C12 #22 1 H1 #23 5 H2 #24 5 H3 #25 5 H4 #26 5 H5 #27 5 H6 #28 5 H7 #29 5 H8 #30 5 # symb S1 #1 S S2 #2 S=C F1 #3 F F2 #4 F F3 #5 F F4 #6 F F5 #7 F F6 #8 F F7 #9 F F8 #10 F C1 #11 C=C C2 #12 C=C C3 #13 C=C C4 #14 C=C C5 #15 C=C C6 #16 CR C7 #17 C=C C8 #18 C=S C9 #19 CR C10 #20 CR C11 #21 CR C12 #22 CR H1 #23 HC H2 #24 HC H3 #25 HC H4 #26 HC H5 #27 HC H6 #28 HC H7 #29 HC H8 #30 HC # char S1 #1 -0.202 S2 #2 -0.380 F1 #3 -0.340 F2 #4 -0.340 F3 #5 -0.340 F4 #6 -0.340 F5 #7 -0.340 F6 #8 -0.340 F7 #9 -0.340 F8 #10 -0.340 C1 #11 0.101 C2 #12 -0.150 C3 #13 -0.138 C4 #14 -0.150 C5 #15 -0.037 C6 #16 0.138 C7 #17 -0.136 C8 #18 0.305 C9 #19 0.741 C10 #20 0.680 C11 #21 0.818 C12 #22 0.680 H1 #23 0.150 H2 #24 0.150 H3 #25 0.000 H4 #26 0.000 H5 #27 0.000 H6 #28 0.150 H7 #29 0.000 H8 #30 0.000 # fchar S1 #1 0.000 S2 #2 0.000 F1 #3 0.000 F2 #4 0.000 F3 #5 0.000 F4 #6 0.000 F5 #7 0.000 F6 #8 0.000 F7 #9 0.000 F8 #10 0.000 C1 #11 0.000 C2 #12 0.000 C3 #13 0.000 C4 #14 0.000 C5 #15 0.000 C6 #16 0.000 C7 #17 0.000 C8 #18 0.000 C9 #19 0.000 C10 #20 0.000 C11 #21 0.000 C12 #22 0.000 H1 #23 0.000 H2 #24 0.000 H3 #25 0.000 H4 #26 0.000 H5 #27 0.000 H6 #28 0.000 H7 #29 0.000 H8 #30 0.000 model KECSUG RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 1 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty N1 #1 39 N2 #2 65 C1 #3 64 N3 #4 66 C2 #5 63 C3 #6 1 C4 #7 1 C5 #8 1 CL1 #9 12 CL2 #10 12 CL3 #11 12 CL4 #12 12 CL5 #13 12 CL6 #14 12 CL7 #15 12 CL8 #16 12 CL9 #17 12 # symb N1 #1 NPYL N2 #2 N5A C1 #3 C5B N3 #4 N5B C2 #5 C5A C3 #6 CR C4 #7 CR C5 #8 CR CL1 #9 CL CL2 #10 CL CL3 #11 CL CL4 #12 CL CL5 #13 CL CL6 #14 CL CL7 #15 CL CL8 #16 CL CL9 #17 CL # char N1 #1 0.314 N2 #2 -0.707 C1 #3 0.335 N3 #4 -0.565 C2 #5 0.310 C3 #6 0.836 C4 #7 0.870 C5 #8 1.051 CL1 #9 -0.290 CL2 #10 -0.290 CL3 #11 -0.290 CL4 #12 -0.290 CL5 #13 -0.290 CL6 #14 -0.290 CL7 #15 -0.290 CL8 #16 -0.290 CL9 #17 -0.124 # fchar N1 #1 0.000 N2 #2 0.000 C1 #3 0.000 N3 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 CL1 #9 0.000 CL2 #10 0.000 CL3 #11 0.000 CL4 #12 0.000 CL5 #13 0.000 CL6 #14 0.000 CL7 #15 0.000 CL8 #16 0.000 CL9 #17 0.000 model KEDYAT RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS PI PAIR ON O OR S 14 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty S1 #1 44 C1 #2 63 C2 #3 64 C3 #4 64 C4 #5 63 O1 #6 6 C5 #7 1 H1 #8 5 H2 #9 5 H3 #10 5 H4 #11 5 H5 #12 5 C4A #13 63 S1A #14 44 C3A #15 64 C1A #16 63 C2A #17 64 H5A #18 5 H4A #19 5 O1A #20 6 C5A #21 1 H1A #22 5 H2A #23 5 H3A #24 5 # symb S1 #1 STHI C1 #2 C5A C2 #3 C5B C3 #4 C5B C4 #5 C5A O1 #6 OC=C C5 #7 CR H1 #8 HC H2 #9 HC H3 #10 HC H4 #11 HC H5 #12 HC C4A #13 C5A S1A #14 STHI C3A #15 C5B C1A #16 C5A C2A #17 C5B H5A #18 HC H4A #19 HC O1A #20 OC=C C5A #21 CR H1A #22 HC H2A #23 HC H3A #24 HC # char S1 #1 -0.080 C1 #2 -0.110 C2 #3 0.062 C3 #4 -0.150 C4 #5 0.040 O1 #6 -0.342 C5 #7 0.280 H1 #8 0.000 H2 #9 0.000 H3 #10 0.000 H4 #11 0.150 H5 #12 0.150 C4A #13 0.040 S1A #14 -0.080 C3A #15 -0.150 C1A #16 -0.110 C2A #17 0.062 H5A #18 0.150 H4A #19 0.150 O1A #20 -0.342 C5A #21 0.280 H1A #22 0.000 H2A #23 0.000 H3A #24 0.000 # fchar S1 #1 0.000 C1 #2 0.000 C2 #3 0.000 C3 #4 0.000 C4 #5 0.000 O1 #6 0.000 C5 #7 0.000 H1 #8 0.000 H2 #9 0.000 H3 #10 0.000 H4 #11 0.000 H5 #12 0.000 C4A #13 0.000 S1A #14 0.000 C3A #15 0.000 C1A #16 0.000 C2A #17 0.000 H5A #18 0.000 H4A #19 0.000 O1A #20 0.000 C5A #21 0.000 H1A #22 0.000 H2A #23 0.000 H3A #24 0.000 model KEFJEK RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 2 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty O1 #1 6 O2 #2 59 N1 #3 40 N2 #4 66 N3 #5 42 C1 #6 1 C2 #7 63 C3 #8 63 C4 #9 37 C5 #10 37 C6 #11 37 C7 #12 37 C8 #13 37 C9 #14 37 C10 #15 64 C11 #16 4 H1 #17 5 H2 #18 5 H3 #19 5 H4 #20 28 H5 #21 5 H6 #22 5 H7 #23 5 H8 #24 5 H9 #25 5 # symb O1 #1 OC=C O2 #2 OFUR N1 #3 NC=N N2 #4 N5B N3 #5 NSP C1 #6 CR C2 #7 C5A C3 #8 C5A C4 #9 CB C5 #10 CB C6 #11 CB C7 #12 CB C8 #13 CB C9 #14 CB C10 #15 C5B C11 #16 CSP H1 #17 HC H2 #18 HC H3 #19 HC H4 #20 HNCN H5 #21 HC H6 #22 HC H7 #23 HC H8 #24 HC H9 #25 HC # char O1 #1 -0.343 O2 #2 -0.280 N1 #3 -0.584 N2 #4 -0.565 N3 #5 -0.557 C1 #6 0.280 C2 #7 0.203 C3 #8 0.562 C4 #9 0.100 C5 #10 -0.150 C6 #11 -0.150 C7 #12 -0.150 C8 #13 -0.150 C9 #14 -0.150 C10 #15 0.246 C11 #16 0.538 H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.400 H5 #21 0.150 H6 #22 0.150 H7 #23 0.150 H8 #24 0.150 H9 #25 0.150 # fchar O1 #1 0.000 O2 #2 0.000 N1 #3 0.000 N2 #4 0.000 N3 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000 C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 C7 #12 0.000 C8 #13 0.000 C9 #14 0.000 C10 #15 0.000 C11 #16 0.000 H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000 H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 model KEJFOU RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 4 SUBRING 1 has 4 PI electrons # ty P1 #1 25 O1 #2 32 O2 #3 32 O3 #4 6 O4 #5 7 N1 #6 10 C1 #7 2 C2 #8 2 C3 #9 1 C4 #10 3 C5 #11 1 C6 #12 1 H1 #13 5 H2 #14 5 H3 #15 5 H4 #16 5 H5 #17 5 H6 #18 5 H7 #19 28 H8 #20 28 H9 #21 5 # symb P1 #1 PO3 O1 #2 O2P O2 #3 O2P O3 #4 OPO2 O4 #5 O=CN N1 #6 NC=O C1 #7 C=C C2 #8 C=C C3 #9 CR C4 #10 C=ON C5 #11 CR C6 #12 CR H1 #13 HC H2 #14 HC H3 #15 HC H4 #16 HC H5 #17 HC H6 #18 HC H7 #19 HNCO H8 #20 HNCO H9 #21 HC # char P1 #1 1.318 O1 #2 -0.950 O2 #3 -0.950 O3 #4 -0.551 O4 #5 -0.570 N1 #6 -0.800 C1 #7 -0.297 C2 #8 -0.124 C3 #9 0.418 C4 #10 0.616 C5 #11 0.000 C6 #12 0.000 H1 #13 0.000 H2 #14 0.000 H3 #15 0.000 H4 #16 0.000 H5 #17 0.000 H6 #18 0.000 H7 #19 0.370 H8 #20 0.370 H9 #21 0.150 # fchar P1 #1 0.000 O1 #2 -0.500 O2 #3 -0.500 O3 #4 0.000 O4 #5 0.000 N1 #6 0.000 C1 #7 0.000 C2 #8 0.000 C3 #9 0.000 C4 #10 0.000 C5 #11 0.000 C6 #12 0.000 H1 #13 0.000 H2 #14 0.000 H3 #15 0.000 H4 #16 0.000 H5 #17 0.000 H6 #18 0.000 H7 #19 0.000 H8 #20 0.000 H9 #21 0.000 model KEMFAJ RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty S1 #1 44 S2 #2 18 O3 #3 32 O4 #4 32 N1 #5 66 N2 #6 66 N3 #7 62 N4 #8 40 C1 #9 63 C2 #10 63 C3 #11 37 C4 #12 37 C5 #13 37 C6 #14 37 C7 #15 37 C8 #16 37 C9 #17 1 C10 #18 1 H1 #19 5 H2 #20 5 H3 #21 5 H4 #22 5 H9 #23 28 H10 #24 28 H11 #25 5 H12 #26 5 H13 #27 5 H14 #28 5 H15 #29 5 # symb S1 #1 STHI S2 #2 SO2N O3 #3 O2S O4 #4 O2S N1 #5 N5B N2 #6 N5B N3 #7 NM N4 #8 NC=C C1 #9 C5A C2 #10 C5A C3 #11 CB C4 #12 CB C5 #13 CB C6 #14 CB C7 #15 CB C8 #16 CB C9 #17 CR C10 #18 CR H1 #19 HC H2 #20 HC H3 #21 HC H4 #22 HC H9 #23 HNCC H10 #24 HNCC H11 #25 HC H12 #26 HC H13 #27 HC H14 #28 HC H15 #29 HC # char S1 #1 -0.080 S2 #2 0.849 O3 #3 -0.650 O4 #4 -0.650 N1 #5 -0.338 N2 #6 -0.338 N3 #7 -0.235 N4 #8 -0.900 C1 #9 0.198 C2 #10 0.073 C3 #11 -0.009 C4 #12 -0.150 C5 #13 -0.150 C6 #14 0.100 C7 #15 -0.150 C8 #16 -0.150 C9 #17 0.180 C10 #18 0.000 H1 #19 0.150 H2 #20 0.150 H3 #21 0.150 H4 #22 0.150 H9 #23 0.400 H10 #24 0.400 H11 #25 0.000 H12 #26 0.000 H13 #27 0.000 H14 #28 0.000 H15 #29 0.000 # fchar S1 #1 0.000 S2 #2 0.000 O3 #3 0.000 O4 #4 0.000 N1 #5 0.000 N2 #6 0.000 N3 #7 -1.000 N4 #8 0.000 C1 #9 0.000 C2 #10 0.000 C3 #11 0.000 C4 #12 0.000 C5 #13 0.000 C6 #14 0.000 C7 #15 0.000 C8 #16 0.000 C9 #17 0.000 C10 #18 0.000 H1 #19 0.000 H2 #20 0.000 H3 #21 0.000 H4 #22 0.000 H9 #23 0.000 H10 #24 0.000 H11 #25 0.000 H12 #26 0.000 H13 #27 0.000 H14 #28 0.000 H15 #29 0.000 model KENHOA RING 1 HAS 3 SUBRINGS SUBRING 2 IS A 3-MEMBERED RING PI PAIR ON O OR S 9 SUBRING 1 has 2 PI electrons SUBRING 3 has 2 PI electrons # ty S1 #1 18 CL1 #2 12 N1 #3 9 O1 #4 32 C1 #5 22 O2 #6 32 C2 #7 22 C3 #8 3 O3 #9 6 C4 #10 1 C5 #11 2 C6 #12 2 C7 #13 22 C8 #14 1 H1 #15 5 H2 #16 5 H3 #17 5 H4 #18 5 H5 #19 5 H6 #20 5 H7 #21 5 H8 #22 5 # symb S1 #1 SO2N CL1 #2 CL N1 #3 N=C O1 #4 O2S C1 #5 CR3R O2 #6 O2S C2 #7 CR3R C3 #8 C=N O3 #9 OC=N C4 #10 CR C5 #11 C=C C6 #12 C=C C7 #13 CR3R C8 #14 CR H1 #15 HC H2 #16 HC H3 #17 HC H4 #18 HC H5 #19 HC H6 #20 HC H7 #21 HC H8 #22 HC # char S1 #1 1.674 CL1 #2 -0.186 N1 #3 -0.638 O1 #4 -0.650 C1 #5 -0.195 O2 #6 -0.650 C2 #7 -0.100 C3 #8 0.600 O3 #9 -0.430 C4 #10 0.418 C5 #11 -0.288 C6 #12 -0.190 C7 #13 -0.060 C8 #14 0.095 H1 #15 0.100 H2 #16 0.100 H3 #17 0.000 H4 #18 0.150 H5 #19 0.150 H6 #20 0.100 H7 #21 0.000 H8 #22 0.000 # fchar S1 #1 0.000 CL1 #2 0.000 N1 #3 0.000 O1 #4 0.000 C1 #5 0.000 O2 #6 0.000 C2 #7 0.000 C3 #8 0.000 O3 #9 0.000 C4 #10 0.000 C5 #11 0.000 C6 #12 0.000 C7 #13 0.000 C8 #14 0.000 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 model KEPKIZ RING 1 HAS 3 SUBRINGS PI PAIR ON SP2-N 8 SUBRING 1 has 4 PI electrons PI PAIR ON O OR S 12 SUBRING 2 has 6 PI electrons PI PAIR ON SP2-N 8 SUBRING 3 has 6 PI electrons SUBRING 2 IS AROMATIC SUBRING 3 IS AROMATIC # ty C1 #1 64 C2 #2 64 C3 #3 2 C4 #4 2 C5 #5 63 N1 #6 65 N2 #7 82 N3 #8 39 N4 #9 65 N5 #10 66 N6 #11 66 O1 #12 59 O2 #13 32 H1 #14 5 H2 #15 5 # symb C1 #1 C5B C2 #2 C5B C3 #3 C=C C4 #4 C=C C5 #5 C5A N1 #6 N5A N2 #7 N5AX N3 #8 NPYL N4 #9 N5A N5 #10 N5B N6 #11 N5B O1 #12 OFUR O2 #13 OXN H1 #14 HC H2 #15 HC # char C1 #1 0.212 C2 #2 -0.128 C3 #3 -0.104 C4 #4 -0.105 C5 #5 0.142 N1 #6 -0.410 N2 #7 0.953 N3 #8 0.647 N4 #9 -0.418 N5 #10 0.000 N6 #11 -0.338 O1 #12 -0.117 O2 #13 -0.633 H1 #14 0.150 H2 #15 0.150 # fchar C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 N1 #6 0.000 N2 #7 0.000 N3 #8 0.000 N4 #9 0.000 N5 #10 0.000 N6 #11 0.000 O1 #12 0.000 O2 #13 0.000 H1 #14 0.000 H2 #15 0.000 model KESNEB RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty O1 #1 32 O2 #2 32 O3 #3 32 O4 #4 32 O5 #5 32 N1 #6 45 N2 #7 45 N3 #8 67 C1 #9 37 C2 #10 37 C3 #11 37 C4 #12 37 C5 #13 37 C6 #14 37 C7 #15 3 C8 #16 1 C9 #17 1 C10 #18 1 C11 #19 1 H1 #20 5 H2 #21 5 H3 #22 5 H4 #23 5 H5 #24 5 H6 #25 5 H7 #26 5 H8 #27 5 H9 #28 5 H10 #29 5 H11 #30 5 H12 #31 5 H13 #32 5 # symb O1 #1 O2N O2 #2 O2N O3 #3 O2N O4 #4 O2N O5 #5 OXN N1 #6 NO2 N2 #7 NO2 N3 #8 N2OX C1 #9 CB C2 #10 CB C3 #11 CB C4 #12 CB C5 #13 CB C6 #14 CB C7 #15 C=N C8 #16 CR C9 #17 CR C10 #18 CR C11 #19 CR H1 #20 HC H2 #21 HC H3 #22 HC H4 #23 HC H5 #24 HC H6 #25 HC H7 #26 HC H8 #27 HC H9 #28 HC H10 #29 HC H11 #30 HC H12 #31 HC H13 #32 HC # char O1 #1 -0.520 O2 #2 -0.520 O3 #3 -0.520 O4 #4 -0.520 O5 #5 -0.633 N1 #6 0.907 N2 #7 0.907 N3 #8 0.530 C1 #9 0.086 C2 #10 0.133 C3 #11 -0.150 C4 #12 0.133 C5 #13 -0.150 C6 #14 -0.150 C7 #15 -0.142 C8 #16 0.099 C9 #17 0.000 C10 #18 0.000 C11 #19 0.000 H1 #20 0.150 H2 #21 0.150 H3 #22 0.150 H4 #23 0.060 H5 #24 0.000 H6 #25 0.000 H7 #26 0.000 H8 #27 0.000 H9 #28 0.000 H10 #29 0.000 H11 #30 0.000 H12 #31 0.000 H13 #32 0.000 # fchar O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 O4 #4 0.000 O5 #5 0.000 N1 #6 0.000 N2 #7 0.000 N3 #8 0.000 C1 #9 0.000 C2 #10 0.000 C3 #11 0.000 C4 #12 0.000 C5 #13 0.000 C6 #14 0.000 C7 #15 0.000 C8 #16 0.000 C9 #17 0.000 C10 #18 0.000 C11 #19 0.000 H1 #20 0.000 H2 #21 0.000 H3 #22 0.000 H4 #23 0.000 H5 #24 0.000 H6 #25 0.000 H7 #26 0.000 H8 #27 0.000 H9 #28 0.000 H10 #29 0.000 H11 #30 0.000 H12 #31 0.000 H13 #32 0.000 model KEWJIF RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty S1 #1 44 N1 #2 65 C1 #3 64 C2 #4 64 N2 #5 65 N3 #6 40 N4 #7 9 N5 #8 53 N6 #9 47 H1 #10 28 H2 #11 28 # symb S1 #1 STHI N1 #2 N5A C1 #3 C5B C2 #4 C5B N2 #5 N5A N3 #6 NC=N N4 #7 N=N N5 #8 =N= N6 #9 NAZT H1 #10 HNCN H2 #11 HNCN # char S1 #1 0.441 N1 #2 -0.510 C1 #3 0.372 C2 #4 0.414 N2 #5 -0.510 N3 #6 -0.883 N4 #7 -0.443 N5 #8 0.688 N6 #9 -0.370 H1 #10 0.400 H2 #11 0.400 # fchar S1 #1 0.000 N1 #2 0.000 C1 #3 0.000 C2 #4 0.000 N2 #5 0.000 N3 #6 0.000 N4 #7 0.000 N5 #8 0.000 N6 #9 0.000 H1 #10 0.000 H2 #11 0.000 model KHDFRM11 # ty O3 #1 6 O4 #2 7 C2 #3 3 H2 #4 5 H3 #5 24 # symb O3 #1 OC=O O4 #2 O=CO C2 #3 COO H2 #4 HC H3 #5 HOCO # char O3 #1 -0.650 O4 #2 -0.570 C2 #3 0.660 H2 #4 0.060 H3 #5 0.500 # fchar O3 #1 0.000 O4 #2 0.000 C2 #3 0.000 H2 #4 0.000 H3 #5 0.000 model KIBDII RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 8 SUBRING 1 has 2 PI electrons # ty N1 #1 9 C1 #2 3 N2 #3 9 C2 #4 3 S1 #5 15 C3 #6 1 N3 #7 40 N4 #8 40 C4 #9 1 C5 #10 1 C6 #11 1 C7 #12 1 N5 #13 45 O1 #14 32 O2 #15 32 H1 #16 5 H2 #17 5 H3 #18 5 H4 #19 28 H5 #20 28 H6 #21 5 H7 #22 5 H8 #23 5 H9 #24 5 H10 #25 5 H11 #26 5 H12 #27 5 H13 #28 5 # symb N1 #1 N=C C1 #2 C=N N2 #3 N=C C2 #4 C=N S1 #5 S C3 #6 CR N3 #7 NC=N N4 #8 NC=N C4 #9 CR C5 #10 CR C6 #11 CR C7 #12 CR N5 #13 NO2 O1 #14 O2N O2 #15 O2N H1 #16 HC H2 #17 HC H3 #18 HC H4 #19 HNCN H5 #20 HNCN H6 #21 HC H7 #22 HC H8 #23 HC H9 #24 HC H10 #25 HC H11 #26 HC H12 #27 HC H13 #28 HC # char N1 #1 -0.496 C1 #2 0.711 N2 #3 -0.661 C2 #4 0.641 S1 #5 -0.371 C3 #6 0.230 N3 #7 -0.850 N4 #8 -0.788 C4 #9 0.369 C5 #10 0.000 C6 #11 0.000 C7 #12 0.369 N5 #13 1.086 O1 #14 -0.520 O2 #15 -0.520 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 H4 #19 0.400 H5 #20 0.400 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000 H10 #25 0.000 H11 #26 0.000 H12 #27 0.000 H13 #28 0.000 # fchar N1 #1 0.000 C1 #2 0.000 N2 #3 0.000 C2 #4 0.000 S1 #5 0.000 C3 #6 0.000 N3 #7 0.000 N4 #8 0.000 C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 C7 #12 0.000 N5 #13 0.000 O1 #14 0.000 O2 #15 0.000 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000 H10 #25 0.000 H11 #26 0.000 H12 #27 0.000 H13 #28 0.000 model KIBFAC RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty N1 #1 38 N2 #2 69 N3 #3 38 C1 #4 37 C2 #5 37 C3 #6 37 C4 #7 1 C5 #8 37 C6 #9 37 C7 #10 37 C8 #11 37 C9 #12 37 C10 #13 37 O1 #14 32 H1 #15 5 H2 #16 5 H3 #17 5 H4 #18 5 H5 #19 5 H6 #20 5 H7 #21 5 H8 #22 5 H9 #23 5 # symb N1 #1 NPYD N2 #2 NPOX N3 #3 NPYD C1 #4 CB C2 #5 CB C3 #6 CB C4 #7 CR C5 #8 CB C6 #9 CB C7 #10 CB C8 #11 CB C9 #12 CB C10 #13 CB O1 #14 OXN H1 #15 HC H2 #16 HC H3 #17 HC H4 #18 HC H5 #19 HC H6 #20 HC H7 #21 HC H8 #22 HC H9 #23 HC # char N1 #1 -0.648 N2 #2 1.426 N3 #3 -0.648 C1 #4 0.167 C2 #5 -0.150 C3 #6 0.310 C4 #7 0.143 C5 #8 0.000 C6 #9 -0.150 C7 #10 -0.150 C8 #11 -0.150 C9 #12 -0.150 C10 #13 -0.150 O1 #14 -0.750 H1 #15 0.150 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.150 H6 #20 0.150 H7 #21 0.150 H8 #22 0.150 H9 #23 0.150 # fchar N1 #1 0.000 N2 #2 0.000 N3 #3 0.000 C1 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 C9 #12 0.000 C10 #13 0.000 O1 #14 0.000 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 H9 #23 0.000 model KICCUU # ty P1 #1 26 F1 #2 11 F2 #3 11 O1 #4 6 C1 #5 1 H1 #6 5 H2 #7 5 C2 #8 1 H3 #9 5 H4 #10 5 C3 #11 4 N1 #12 42 # symb P1 #1 P F1 #2 F F2 #3 F O1 #4 -OP C1 #5 CR H1 #6 HC H2 #7 HC C2 #8 CR H3 #9 HC H4 #10 HC C3 #11 CSP N1 #12 NSP # char P1 #1 0.451 F1 #2 -0.175 F2 #3 -0.175 O1 #4 -0.381 C1 #5 0.280 H1 #6 0.000 H2 #7 0.000 C2 #8 0.200 H3 #9 0.000 H4 #10 0.000 C3 #11 0.357 N1 #12 -0.557 # fchar P1 #1 0.000 F1 #2 0.000 F2 #3 0.000 O1 #4 0.000 C1 #5 0.000 H1 #6 0.000 H2 #7 0.000 C2 #8 0.000 H3 #9 0.000 H4 #10 0.000 C3 #11 0.000 N1 #12 0.000 model KICGAE RING 1 HAS 4 SUBRINGS SUBRING 2 IS A 4-MEMBERED RING SUBRING 1 has 0 PI electrons SUBRING 3 has 0 PI electrons SUBRING 4 has 2 PI electrons # ty C1 #1 20 C2 #2 20 C3 #3 1 C4 #4 1 C5 #5 1 C6 #6 2 C7 #7 2 C8 #8 20 C9 #9 20 C10 #10 1 CL1 #11 12 CL2 #12 12 CL3 #13 12 CL4 #14 12 CL5 #15 12 CL6 #16 12 H1 #17 5 H2 #18 5 H3 #19 5 H4 #20 5 H5 #21 5 H6 #22 5 # symb C1 #1 CR4R C2 #2 CR4R C3 #3 CR C4 #4 CR C5 #5 CR C6 #6 C=C C7 #7 C=C C8 #8 CR4R C9 #9 CR4R C10 #10 CR CL1 #11 CL CL2 #12 CL CL3 #13 CL CL4 #14 CL CL5 #15 CL CL6 #16 CL H1 #17 HC H2 #18 HC H3 #19 HC H4 #20 HC H5 #21 HC H6 #22 HC # char C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.428 C6 #6 0.002 C7 #7 0.024 C8 #8 0.406 C9 #9 0.290 C10 #10 0.290 CL1 #11 -0.290 CL2 #12 -0.140 CL3 #13 -0.140 CL4 #14 -0.290 CL5 #15 -0.290 CL6 #16 -0.290 H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000 H5 #21 0.000 H6 #22 0.000 # fchar C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 C10 #10 0.000 CL1 #11 0.000 CL2 #12 0.000 CL3 #13 0.000 CL4 #14 0.000 CL5 #15 0.000 CL6 #16 0.000 H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000 H5 #21 0.000 H6 #22 0.000 model KICLAJ RING 1 HAS 2 SUBRINGS PI PAIR ON O OR S 3 PI PAIR ON O OR S 5 SUBRING 1 has 4 PI electrons PI PAIR ON O OR S 6 SUBRING 2 has 2 PI electrons # ty P1 #1 25 O1 #2 32 O2 #3 6 O3 #4 6 O4 #5 6 O5 #6 6 O6 #7 6 C1 #8 1 C2 #9 1 C3 #10 1 C4 #11 1 C5 #12 1 C6 #13 1 H1 #14 5 H2 #15 5 H3 #16 5 H4 #17 21 H5 #18 71 H6 #19 5 H7 #20 5 H8 #21 5 H9 #22 5 H10 #23 5 H11 #24 5 # symb P1 #1 PO3 O1 #2 OP O2 #3 OPO2 O3 #4 OR O4 #5 OPO2 O5 #6 OR O6 #7 OR C1 #8 CR C2 #9 CR C3 #10 CR C4 #11 CR C5 #12 CR C6 #13 CR H1 #14 HC H2 #15 HC H3 #16 HC H4 #17 HOR H5 #18 HP H6 #19 HC H7 #20 HC H8 #21 HC H9 #22 HC H10 #23 HC H11 #24 HC # char P1 #1 1.279 O1 #2 -0.700 O2 #3 -0.551 O3 #4 -0.680 O4 #5 -0.551 O5 #6 -0.560 O6 #7 -0.560 C1 #8 0.560 C2 #9 0.280 C3 #10 0.280 C4 #11 0.280 C5 #12 0.280 C6 #13 0.280 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000 H4 #17 0.400 H5 #18 -0.036 H6 #19 0.000 H7 #20 0.000 H8 #21 0.000 H9 #22 0.000 H10 #23 0.000 H11 #24 0.000 # fchar P1 #1 0.000 O1 #2 0.000 O2 #3 0.000 O3 #4 0.000 O4 #5 0.000 O5 #6 0.000 O6 #7 0.000 C1 #8 0.000 C2 #9 0.000 C3 #10 0.000 C4 #11 0.000 C5 #12 0.000 C6 #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000 H4 #17 0.000 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000 H8 #21 0.000 H9 #22 0.000 H10 #23 0.000 H11 #24 0.000 model KIGKIU RING 1 HAS 2 SUBRINGS PI PAIR ON O OR S 1 PI PAIR ON SP2-N 4 SUBRING 1 has 4 PI electrons SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC # ty S1 #1 15 P1 #2 26 CL1 #3 12 N1 #4 40 C1 #5 37 C2 #6 37 C3 #7 37 C4 #8 37 C5 #9 37 C6 #10 37 H1 #11 28 H2 #12 5 H3 #13 5 H4 #14 5 H5 #15 5 # symb S1 #1 S P1 #2 P CL1 #3 CL N1 #4 NC=C C1 #5 CB C2 #6 CB C3 #7 CB C4 #8 CB C5 #9 CB C6 #10 CB H1 #11 HNCC H2 #12 HC H3 #13 HC H4 #14 HC H5 #15 HC # char S1 #1 -0.196 P1 #2 0.427 CL1 #3 -0.211 N1 #4 -0.622 C1 #5 0.100 C2 #6 -0.150 C3 #7 -0.150 C4 #8 -0.150 C5 #9 -0.150 C6 #10 0.102 H1 #11 0.400 H2 #12 0.150 H3 #13 0.150 H4 #14 0.150 H5 #15 0.150 # fchar S1 #1 0.000 P1 #2 0.000 CL1 #3 0.000 N1 #4 0.000 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 H1 #11 0.000 H2 #12 0.000 H3 #13 0.000 H4 #14 0.000 H5 #15 0.000 model KIKVUV RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty C1 #1 37 C2 #2 37 C3 #3 37 N1 #4 38 C4 #5 37 C5 #6 37 N2 #7 67 O1 #8 32 F1 #9 11 F2 #10 11 F3 #11 11 F4 #12 11 N2B #13 67 C1B #14 37 O1B #15 32 C2B #16 37 C5B #17 37 C3B #18 37 F1B #19 11 C4B #20 37 F4B #21 11 N1B #22 38 F2B #23 11 F3B #24 11 # symb C1 #1 CB C2 #2 CB C3 #3 CB N1 #4 NPYD C4 #5 CB C5 #6 CB N2 #7 N2OX O1 #8 OXN F1 #9 F F2 #10 F F3 #11 F F4 #12 F N2B #13 N2OX C1B #14 CB O1B #15 OXN C2B #16 CB C5B #17 CB C3B #18 CB F1B #19 F C4B #20 CB F4B #21 F N1B #22 NPYD F2B #23 F F3B #24 F # char C1 #1 -0.028 C2 #2 0.190 C3 #3 0.500 N1 #4 -0.620 C4 #5 0.500 C5 #6 0.190 N2 #7 0.661 O1 #8 -0.633 F1 #9 -0.190 F2 #10 -0.190 F3 #11 -0.190 F4 #12 -0.190 N2B #13 0.661 C1B #14 -0.028 O1B #15 -0.633 C2B #16 0.190 C5B #17 0.190 C3B #18 0.500 F1B #19 -0.190 C4B #20 0.500 F4B #21 -0.190 N1B #22 -0.620 F2B #23 -0.190 F3B #24 -0.190 # fchar C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 N1 #4 0.000 C4 #5 0.000 C5 #6 0.000 N2 #7 0.000 O1 #8 0.000 F1 #9 0.000 F2 #10 0.000 F3 #11 0.000 F4 #12 0.000 N2B #13 0.000 C1B #14 0.000 O1B #15 0.000 C2B #16 0.000 C5B #17 0.000 C3B #18 0.000 F1B #19 0.000 C4B #20 0.000 F4B #21 0.000 N1B #22 0.000 F2B #23 0.000 F3B #24 0.000 model KIMLEX01 # ty C1 #1 1 O1 #2 35 F1 #3 11 F2 #4 11 F3 #5 11 # symb C1 #1 CR O1 #2 OM F1 #3 F F2 #4 F F3 #5 F # char C1 #1 0.947 O1 #2 -0.927 F1 #3 -0.340 F2 #4 -0.340 F3 #5 -0.340 # fchar C1 #1 0.000 O1 #2 -1.000 F1 #3 0.000 F2 #4 0.000 F3 #5 0.000 model KINKUN RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 1 PI PAIR ON SP2-N 2 SUBRING 1 has 6 PI electrons # ty O1 #1 6 N1 #2 40 C1 #3 1 C2 #4 2 C3 #5 2 C4 #6 1 C5 #7 2 C6 #8 2 C7 #9 4 N2 #10 42 S1 #11 15 C8 #12 1 C9 #13 1 C10 #14 1 C11 #15 1 H1 #16 5 H2 #17 5 H3 #18 5 H4 #19 5 H5 #20 5 H6 #21 5 H7 #22 5 H8 #23 5 H9 #24 5 H10 #25 5 H11 #26 5 H12 #27 5 H13 #28 5 H14 #29 5 H15 #30 5 H16 #31 5 # symb O1 #1 OR N1 #2 NC=C C1 #3 CR C2 #4 C=C C3 #5 C=C C4 #6 CR C5 #7 C=C C6 #8 C=C C7 #9 CSP N2 #10 NSP S1 #11 S C8 #12 CR C9 #13 CR C10 #14 CR C11 #15 CR H1 #16 HC H2 #17 HC H3 #18 HC H4 #19 HC H5 #20 HC H6 #21 HC H7 #22 HC H8 #23 HC H9 #24 HC H10 #25 HC H11 #26 HC H12 #27 HC H13 #28 HC H14 #29 HC H15 #30 HC H16 #31 HC # char O1 #1 -0.259 N1 #2 -0.490 C1 #3 0.507 C2 #4 -0.288 C3 #5 -0.288 C4 #6 0.418 C5 #7 -0.050 C6 #8 0.166 C7 #9 0.492 N2 #10 -0.557 S1 #11 -0.331 C8 #12 0.230 C9 #13 0.000 C10 #14 0.000 C11 #15 0.000 H1 #16 0.000 H2 #17 0.000 H3 #18 0.150 H4 #19 0.150 H5 #20 0.000 H6 #21 0.000 H7 #22 0.150 H8 #23 0.000 H9 #24 0.000 H10 #25 0.000 H11 #26 0.000 H12 #27 0.000 H13 #28 0.000 H14 #29 0.000 H15 #30 0.000 H16 #31 0.000 # fchar O1 #1 0.000 N1 #2 0.000 C1 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000 C7 #9 0.000 N2 #10 0.000 S1 #11 0.000 C8 #12 0.000 C9 #13 0.000 C10 #14 0.000 C11 #15 0.000 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000 H10 #25 0.000 H11 #26 0.000 H12 #27 0.000 H13 #28 0.000 H14 #29 0.000 H15 #30 0.000 H16 #31 0.000 model KINTUW # ty N1 #1 8 N2 #2 61 C1 #3 1 C2 #4 1 C3 #5 1 C4 #6 60 H1 #7 5 H2 #8 5 H3 #9 5 H4 #10 5 H5 #11 5 H6 #12 5 C1A #13 1 C1B #14 1 C2A #15 1 H1A #16 5 H2A #17 5 C2B #18 1 H1B #19 5 H2B #20 5 C3A #21 1 H3A #22 5 H4A #23 5 C3B #24 1 H3B #25 5 H4B #26 5 N2A #27 61 H5A #28 5 H6A #29 5 N2B #30 61 H5B #31 5 H6B #32 5 C4A #33 60 C4B #34 60 # symb N1 #1 NR N2 #2 NR% C1 #3 CR C2 #4 CR C3 #5 CR C4 #6 C% H1 #7 HC H2 #8 HC H3 #9 HC H4 #10 HC H5 #11 HC H6 #12 HC C1A #13 CR C1B #14 CR C2A #15 CR H1A #16 HC H2A #17 HC C2B #18 CR H1B #19 HC H2B #20 HC C3A #21 CR H3A #22 HC H4A #23 HC C3B #24 CR H3B #25 HC H4B #26 HC N2A #27 NR% H5A #28 HC H6A #29 HC N2B #30 NR% H5B #31 HC H6B #32 HC C4A #33 C% C4B #34 C% # char N1 #1 -0.810 N2 #2 0.104 C1 #3 0.270 C2 #4 0.000 C3 #5 0.266 C4 #6 -0.370 H1 #7 0.000 H2 #8 0.000 H3 #9 0.000 H4 #10 0.000 H5 #11 0.000 H6 #12 0.000 C1A #13 0.270 C1B #14 0.270 C2A #15 0.000 H1A #16 0.000 H2A #17 0.000 C2B #18 0.000 H1B #19 0.000 H2B #20 0.000 C3A #21 0.266 H3A #22 0.000 H4A #23 0.000 C3B #24 0.266 H3B #25 0.000 H4B #26 0.000 N2A #27 0.104 H5A #28 0.000 H6A #29 0.000 N2B #30 0.104 H5B #31 0.000 H6B #32 0.000 C4A #33 -0.370 C4B #34 -0.370 # fchar N1 #1 0.000 N2 #2 0.000 C1 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 H1 #7 0.000 H2 #8 0.000 H3 #9 0.000 H4 #10 0.000 H5 #11 0.000 H6 #12 0.000 C1A #13 0.000 C1B #14 0.000 C2A #15 0.000 H1A #16 0.000 H2A #17 0.000 C2B #18 0.000 H1B #19 0.000 H2B #20 0.000 C3A #21 0.000 H3A #22 0.000 H4A #23 0.000 C3B #24 0.000 H3B #25 0.000 H4B #26 0.000 N2A #27 0.000 H5A #28 0.000 H6A #29 0.000 N2B #30 0.000 H5B #31 0.000 H6B #32 0.000 C4A #33 0.000 C4B #34 0.000 model KINWEJ RING 1 HAS 5 SUBRINGS SUBRING 3 IS A 4-MEMBERED RING SUBRING 1 has 0 PI electrons SUBRING 2 has 6 PI electrons SUBRING 4 has 0 PI electrons PI PAIR ON SP2-N 14 SUBRING 5 has 4 PI electrons SUBRING 2 IS AROMATIC # ty C1 #1 1 C2 #2 20 C3 #3 37 C4 #4 37 C5 #5 37 C6 #6 37 C7 #7 37 C8 #8 37 C9 #9 20 C10 #10 1 C11 #11 1 C12 #12 3 O1 #13 7 N1 #14 10 N2 #15 9 C13 #16 3 C14 #17 1 C15 #18 1 O2 #19 6 C16 #20 1 C17 #21 1 H1 #22 5 H2 #23 5 H3 #24 5 H4 #25 5 H5 #26 5 H6 #27 5 H7 #28 5 H8 #29 5 H9 #30 5 H10 #31 28 H11 #32 5 H12 #33 5 H13 #34 5 H14 #35 5 H15 #36 5 H16 #37 5 H17 #38 5 H18 #39 5 # symb C1 #1 CR C2 #2 CR4R C3 #3 CB C4 #4 CB C5 #5 CB C6 #6 CB C7 #7 CB C8 #8 CB C9 #9 CR4R C10 #10 CR C11 #11 CR C12 #12 C=ON O1 #13 O=CN N1 #14 NC=O N2 #15 N=C C13 #16 C=N C14 #17 CR C15 #18 CR O2 #19 OC=N C16 #20 CR C17 #21 CR H1 #22 HC H2 #23 HC H3 #24 HC H4 #25 HC H5 #26 HC H6 #27 HC H7 #28 HC H8 #29 HC H9 #30 HC H10 #31 HNCO H11 #32 HC H12 #33 HC H13 #34 HC H14 #35 HC H15 #36 HC H16 #37 HC H17 #38 HC H18 #39 HC # char C1 #1 0.000 C2 #2 0.108 C3 #3 -0.108 C4 #4 -0.150 C5 #5 -0.150 C6 #6 -0.150 C7 #7 -0.150 C8 #8 -0.108 C9 #9 0.108 C10 #10 0.000 C11 #11 0.061 C12 #12 0.569 O1 #13 -0.570 N1 #14 -0.368 N2 #15 -0.512 C13 #16 0.539 C14 #17 0.061 C15 #18 0.000 O2 #19 -0.430 C16 #20 0.280 C17 #21 0.000 H1 #22 0.000 H2 #23 0.000 H3 #24 0.150 H4 #25 0.150 H5 #26 0.150 H6 #27 0.150 H7 #28 0.000 H8 #29 0.000 H9 #30 0.000 H10 #31 0.370 H11 #32 0.000 H12 #33 0.000 H13 #34 0.000 H14 #35 0.000 H15 #36 0.000 H16 #37 0.000 H17 #38 0.000 H18 #39 0.000 # fchar C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 C10 #10 0.000 C11 #11 0.000 C12 #12 0.000 O1 #13 0.000 N1 #14 0.000 N2 #15 0.000 C13 #16 0.000 C14 #17 0.000 C15 #18 0.000 O2 #19 0.000 C16 #20 0.000 C17 #21 0.000 H1 #22 0.000 H2 #23 0.000 H3 #24 0.000 H4 #25 0.000 H5 #26 0.000 H6 #27 0.000 H7 #28 0.000 H8 #29 0.000 H9 #30 0.000 H10 #31 0.000 H11 #32 0.000 H12 #33 0.000 H13 #34 0.000 H14 #35 0.000 H15 #36 0.000 H16 #37 0.000 H17 #38 0.000 H18 #39 0.000 model KINWIN # ty C1 #1 3 O1 #2 7 O2 #3 6 C2 #4 1 N1 #5 34 C3 #6 1 C4 #7 1 F1 #8 11 C5 #9 41 O3 #10 32 O4 #11 32 H1 #12 24 H2 #13 5 H3 #14 36 H4 #15 36 H5 #16 36 H6 #17 5 H7 #18 5 H8 #19 5 # symb C1 #1 COO O1 #2 O=CO O2 #3 OC=O C2 #4 CR N1 #5 NR+ C3 #6 CR C4 #7 CR F1 #8 F C5 #9 CO2M O3 #10 O2CM O4 #11 O2CM H1 #12 HOCO H2 #13 HC H3 #14 HNR+ H4 #15 HNR+ H5 #16 HNR+ H6 #17 HC H7 #18 HC H8 #19 HC # char C1 #1 0.659 O1 #2 -0.570 O2 #3 -0.650 C2 #4 0.564 N1 #5 -0.853 C3 #6 0.000 C4 #7 0.234 F1 #8 -0.340 C5 #9 0.906 O3 #10 -0.900 O4 #11 -0.900 H1 #12 0.500 H2 #13 0.000 H3 #14 0.450 H4 #15 0.450 H5 #16 0.450 H6 #17 0.000 H7 #18 0.000 H8 #19 0.000 # fchar C1 #1 0.000 O1 #2 0.000 O2 #3 0.000 C2 #4 0.000 N1 #5 1.000 C3 #6 0.000 C4 #7 0.000 F1 #8 0.000 C5 #9 0.000 O3 #10 -0.500 O4 #11 -0.500 H1 #12 0.000 H2 #13 0.000 H3 #14 0.000 H4 #15 0.000 H5 #16 0.000 H6 #17 0.000 H7 #18 0.000 H8 #19 0.000 model KIRCAP RING 1 HAS 3 SUBRINGS PI PAIR ON O OR S 11 PI PAIR ON SP2-N 17 PI PAIR ON O OR S 12 SUBRING 1 has 6 PI electrons SUBRING 3 has 6 PI electrons SUBRING 3 IS AROMATIC # ty O1 #1 32 O2 #2 32 O3 #3 32 O4 #4 32 O5 #5 32 O6 #6 32 O7 #7 32 O8 #8 32 O9 #9 7 O10 #10 6 O11 #11 6 O12 #12 6 N1 #13 45 N2 #14 45 N3 #15 45 N4 #16 45 N5 #17 8 C1 #18 1 C2 #19 37 C3 #20 37 C4 #21 37 C5 #22 37 C6 #23 37 C7 #24 37 C8 #25 1 C9 #26 1 C10 #27 3 C11 #28 1 H1 #29 5 H2 #30 5 H3 #31 5 H4 #32 5 H5 #33 5 H6 #34 5 H7 #35 5 # symb O1 #1 O2N O2 #2 O2N O3 #3 O2N O4 #4 O2N O5 #5 O2N O6 #6 O2N O7 #7 O2N O8 #8 O2N O9 #9 O=CO O10 #10 OC=O O11 #11 OR O12 #12 OR N1 #13 NO2 N2 #14 NO2 N3 #15 NO2 N4 #16 NO2 N5 #17 NR C1 #18 CR C2 #19 CB C3 #20 CB C4 #21 CB C5 #22 CB C6 #23 CB C7 #24 CB C8 #25 CR C9 #26 CR C10 #27 COO C11 #28 CR H1 #29 HC H2 #30 HC H3 #31 HC H4 #32 HC H5 #33 HC H6 #34 HC H7 #35 HC # char O1 #1 -0.520 O2 #2 -0.520 O3 #3 -0.520 O4 #4 -0.520 O5 #5 -0.520 O6 #6 -0.520 O7 #7 -0.520 O8 #8 -0.520 O9 #9 -0.570 O10 #10 -0.430 O11 #11 -0.180 O12 #12 -0.180 N1 #13 0.907 N2 #14 0.907 N3 #15 0.800 N4 #16 0.800 N5 #17 -0.470 C1 #18 0.894 C2 #19 -0.143 C3 #20 0.133 C4 #21 -0.150 C5 #22 0.133 C6 #23 -0.150 C7 #24 -0.143 C8 #25 0.423 C9 #26 0.341 C10 #27 0.659 C11 #28 0.280 H1 #29 0.150 H2 #30 0.150 H3 #31 0.000 H4 #32 0.000 H5 #33 0.000 H6 #34 0.000 H7 #35 0.000 # fchar O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 O4 #4 0.000 O5 #5 0.000 O6 #6 0.000 O7 #7 0.000 O8 #8 0.000 O9 #9 0.000 O10 #10 0.000 O11 #11 0.000 O12 #12 0.000 N1 #13 0.000 N2 #14 0.000 N3 #15 0.000 N4 #16 0.000 N5 #17 0.000 C1 #18 0.000 C2 #19 0.000 C3 #20 0.000 C4 #21 0.000 C5 #22 0.000 C6 #23 0.000 C7 #24 0.000 C8 #25 0.000 C9 #26 0.000 C10 #27 0.000 C11 #28 0.000 H1 #29 0.000 H2 #30 0.000 H3 #31 0.000 H4 #32 0.000 H5 #33 0.000 H6 #34 0.000 H7 #35 0.000 model KIRCOD RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING # ty CL1 #1 12 N1 #2 8 C1 #3 22 C2 #4 22 C3 #5 3 O1 #6 7 O2 #7 6 C4 #8 1 C5 #9 3 O3 #10 7 N2 #11 10 C6 #12 1 H1 #13 5 H2 #14 5 H3 #15 5 H4 #16 5 H5 #17 5 H6 #18 28 H7 #19 5 H8 #20 5 H9 #21 5 # symb CL1 #1 CL N1 #2 NR C1 #3 CR3R C2 #4 CR3R C3 #5 COO O1 #6 O=CO O2 #7 OC=O C4 #8 CR C5 #9 C=ON O3 #10 O=CN N2 #11 NC=O C6 #12 CR H1 #13 HC H2 #14 HC H3 #15 HC H4 #16 HC H5 #17 HC H6 #18 HNCO H7 #19 HC H8 #20 HC H9 #21 HC # char CL1 #1 -0.051 N1 #2 -0.265 C1 #3 -0.042 C2 #4 0.158 C3 #5 0.720 O1 #6 -0.570 O2 #7 -0.430 C4 #8 0.280 C5 #9 0.630 O3 #10 -0.570 N2 #11 -0.730 C6 #12 0.300 H1 #13 0.100 H2 #14 0.100 H3 #15 0.000 H4 #16 0.000 H5 #17 0.000 H6 #18 0.370 H7 #19 0.000 H8 #20 0.000 H9 #21 0.000 # fchar CL1 #1 0.000 N1 #2 0.000 C1 #3 0.000 C2 #4 0.000 C3 #5 0.000 O1 #6 0.000 O2 #7 0.000 C4 #8 0.000 C5 #9 0.000 O3 #10 0.000 N2 #11 0.000 C6 #12 0.000 H1 #13 0.000 H2 #14 0.000 H3 #15 0.000 H4 #16 0.000 H5 #17 0.000 H6 #18 0.000 H7 #19 0.000 H8 #20 0.000 H9 #21 0.000 model KITREK RING 1 HAS 2 SUBRINGS SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 10 SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 2 IS AROMATIC RING 1 HAS 2 SUBRINGS SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 10 SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 2 IS AROMATIC # ty N1 #1 58 C1 #2 37 N2 #3 38 C2 #4 63 C3 #5 64 C4 #6 37 N3 #7 40 N4 #8 66 C5 #9 63 N5 #10 39 C6 #11 1 C7 #12 1 O1 #13 6 C8 #14 1 P1 #15 25 O2 #16 32 O3 #17 32 O4 #18 6 H1 #19 36 H2 #20 5 H3 #21 28 H4 #22 28 H5 #23 5 H6 #24 5 H7 #25 5 H8 #26 5 H9 #27 5 H10 #28 5 H11 #29 5 H12 #30 24 # symb N1 #1 NPD+ C1 #2 CB N2 #3 NPYD C2 #4 C5A C3 #5 C5B C4 #6 CB N3 #7 NC=N N4 #8 N5B C5 #9 C5A N5 #10 NPYL C6 #11 CR C7 #12 CR O1 #13 OR C8 #14 CR P1 #15 PO3 O2 #16 O2P O3 #17 O2P O4 #18 OPO2 H1 #19 HPD+ H2 #20 HC H3 #21 HNCN H4 #22 HNCN H5 #23 HC H6 #24 HC H7 #25 HC H8 #26 HC H9 #27 HC H10 #28 HC H11 #29 HC H12 #30 HOP # char N1 #1 -0.179 C1 #2 0.521 N2 #3 -0.567 C2 #4 0.105 C3 #5 0.227 C4 #6 0.461 N3 #7 -0.900 N4 #8 -0.565 C5 #9 0.037 N5 #10 0.048 C6 #11 0.256 C7 #12 0.280 O1 #13 -0.560 C8 #14 0.280 P1 #15 1.171 O2 #16 -0.950 O3 #17 -0.950 O4 #18 -0.771 H1 #19 0.457 H2 #20 0.150 H3 #21 0.400 H4 #22 0.400 H5 #23 0.150 H6 #24 0.000 H7 #25 0.000 H8 #26 0.000 H9 #27 0.000 H10 #28 0.000 H11 #29 0.000 H12 #30 0.500 # fchar N1 #1 1.000 C1 #2 0.000 N2 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 N3 #7 0.000 N4 #8 0.000 C5 #9 0.000 N5 #10 0.000 C6 #11 0.000 C7 #12 0.000 O1 #13 0.000 C8 #14 0.000 P1 #15 0.000 O2 #16 -0.500 O3 #17 -0.500 O4 #18 0.000 H1 #19 0.000 H2 #20 0.000 H3 #21 0.000 H4 #22 0.000 H5 #23 0.000 H6 #24 0.000 H7 #25 0.000 H8 #26 0.000 H9 #27 0.000 H10 #28 0.000 H11 #29 0.000 H12 #30 0.000 model KIYGAA # ty C1 #1 1 C2 #2 1 F1 #3 11 F2 #4 11 F3 #5 11 C3 #6 1 F4 #7 11 F5 #8 11 F6 #9 11 S1 #10 15 S2 #11 15 C4 #12 3 N1 #13 9 C5 #14 3 N2 #15 10 S3 #16 16 H1 #17 5 H2 #18 27 H3 #19 28 H4 #20 28 # symb C1 #1 CR C2 #2 CR F1 #3 F F2 #4 F F3 #5 F C3 #6 CR F4 #7 F F5 #8 F F6 #9 F S1 #10 S S2 #11 S C4 #12 C=N N1 #13 N=C C5 #14 C=SN N2 #15 NC=S S3 #16 S=C H1 #17 HC H2 #18 HN=C H3 #19 HNCS H4 #20 HNCS # char C1 #1 0.230 C2 #2 1.020 F1 #3 -0.340 F2 #4 -0.340 F3 #5 -0.340 C3 #6 1.020 F4 #7 -0.340 F5 #8 -0.340 F6 #9 -0.340 S1 #10 -0.230 S2 #11 -0.141 C4 #12 0.591 N1 #13 -0.850 C5 #14 0.440 N2 #15 -0.800 S3 #16 -0.380 H1 #17 0.000 H2 #18 0.400 H3 #19 0.370 H4 #20 0.370 # fchar C1 #1 0.000 C2 #2 0.000 F1 #3 0.000 F2 #4 0.000 F3 #5 0.000 C3 #6 0.000 F4 #7 0.000 F5 #8 0.000 F6 #9 0.000 S1 #10 0.000 S2 #11 0.000 C4 #12 0.000 N1 #13 0.000 C5 #14 0.000 N2 #15 0.000 S3 #16 0.000 H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000 model KOBXOO RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 4 PI PAIR ON SP2-N 5 SUBRING 1 has 6 PI electrons # ty O1 #1 7 O2 #2 32 O3 #3 32 N1 #4 10 N2 #5 40 N3 #6 40 N4 #7 45 C1 #8 2 C2 #9 2 C3 #10 3 H1 #11 28 H2 #12 28 H3 #13 28 H4 #14 28 # symb O1 #1 O=CN O2 #2 O2N O3 #3 O2N N1 #4 NC=O N2 #5 NC=C N3 #6 NC=C N4 #7 NO2 C1 #8 C=C C2 #9 C=C C3 #10 C=ON H1 #11 HNCO H2 #12 HNCC H3 #13 HNCC H4 #14 HNCC # char O1 #1 -0.570 O2 #2 -0.520 O3 #3 -0.520 N1 #4 -0.410 N2 #5 -0.520 N3 #6 -0.900 N4 #7 0.836 C1 #8 0.200 C2 #9 0.219 C3 #10 0.616 H1 #11 0.370 H2 #12 0.400 H3 #13 0.400 H4 #14 0.400 # fchar O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 N1 #4 0.000 N2 #5 0.000 N3 #6 0.000 N4 #7 0.000 C1 #8 0.000 C2 #9 0.000 C3 #10 0.000 H1 #11 0.000 H2 #12 0.000 H3 #13 0.000 H4 #14 0.000 model KOBYOP RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 1 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS PI PAIR ON SP2-N 9 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty N1 #1 39 N2 #2 65 C1 #3 64 N3 #4 66 C2 #5 63 N4 #6 66 N5 #7 66 C3 #8 63 N6 #9 39 C4 #10 63 H1 #11 23 H2 #12 5 H3 #13 5 H4 #14 5 # symb N1 #1 NPYL N2 #2 N5A C1 #3 C5B N3 #4 N5B C2 #5 C5A N4 #6 N5B N5 #7 N5B C3 #8 C5A N6 #9 NPYL C4 #10 C5A H1 #11 HPYL H2 #12 HC H3 #13 HC H4 #14 HC # char N1 #1 0.300 N2 #2 -0.707 C1 #3 0.439 N3 #4 -0.565 C2 #5 0.037 N4 #6 -0.338 N5 #7 -0.338 C3 #8 0.037 N6 #9 0.380 C4 #10 0.037 H1 #11 0.270 H2 #12 0.150 H3 #13 0.150 H4 #14 0.150 # fchar N1 #1 0.000 N2 #2 0.000 C1 #3 0.000 N3 #4 0.000 C2 #5 0.000 N4 #6 0.000 N5 #7 0.000 C3 #8 0.000 N6 #9 0.000 C4 #10 0.000 H1 #11 0.000 H2 #12 0.000 H3 #13 0.000 H4 #14 0.000 model KOBZEG RING 1 HAS 1 SUBRINGS SUBRING 1 has 4 PI electrons RING 2 HAS 1 SUBRINGS PI PAIR ON SP2-N 14 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 3 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 4 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty CL1 #1 12 CL2 #2 12 C1 #3 2 C2 #4 2 C3 #5 3 O1 #6 7 C4 #7 2 C5 #8 2 C6 #9 3 O2 #10 7 N1 #11 40 C7 #12 4 N2 #13 42 N3 #14 39 N4 #15 66 N5 #16 66 C8 #17 63 C9 #18 37 N6 #19 38 C10 #20 37 C11 #21 37 C12 #22 37 C13 #23 37 C14 #24 63 C15 #25 37 N7 #26 38 C16 #27 37 C17 #28 37 C18 #29 37 C19 #30 37 H1 #31 5 H2 #32 5 H3 #33 5 H4 #34 5 H5 #35 5 H6 #36 5 H7 #37 5 H8 #38 5 H12 #39 28 # symb CL1 #1 CL CL2 #2 CL C1 #3 C=C C2 #4 C=C C3 #5 C=OR O1 #6 O=CR C4 #7 C=C C5 #8 C=C C6 #9 C=OR O2 #10 O=CR N1 #11 NC=C C7 #12 CSP N2 #13 NSP N3 #14 NPYL N4 #15 N5B N5 #16 N5B C8 #17 C5A C9 #18 CB N6 #19 NPYD C10 #20 CB C11 #21 CB C12 #22 CB C13 #23 CB C14 #24 C5A C15 #25 CB N7 #26 NPYD C16 #27 CB C17 #28 CB C18 #29 CB C19 #30 CB H1 #31 HC H2 #32 HC H3 #33 HC H4 #34 HC H5 #35 HC H6 #36 HC H7 #37 HC H8 #38 HC H12 #39 HNCC # char CL1 #1 -0.140 CL2 #2 -0.140 C1 #3 0.154 C2 #4 0.154 C3 #5 0.541 O1 #6 -0.570 C4 #7 0.114 C5 #8 0.079 C6 #9 0.541 O2 #10 -0.570 N1 #11 -0.660 C7 #12 0.492 N2 #13 -0.557 N3 #14 0.463 N4 #15 -0.338 N5 #16 -0.338 C8 #17 0.134 C9 #18 0.363 N6 #19 -0.620 C10 #20 0.160 C11 #21 -0.150 C12 #22 -0.150 C13 #23 -0.150 C14 #24 0.134 C15 #25 0.363 N7 #26 -0.620 C16 #27 0.160 C17 #28 -0.150 C18 #29 -0.150 C19 #30 -0.150 H1 #31 0.150 H2 #32 0.150 H3 #33 0.150 H4 #34 0.150 H5 #35 0.150 H6 #36 0.150 H7 #37 0.150 H8 #38 0.150 H12 #39 0.400 # fchar CL1 #1 0.000 CL2 #2 0.000 C1 #3 0.000 C2 #4 0.000 C3 #5 0.000 O1 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 O2 #10 0.000 N1 #11 0.000 C7 #12 0.000 N2 #13 0.000 N3 #14 0.000 N4 #15 0.000 N5 #16 0.000 C8 #17 0.000 C9 #18 0.000 N6 #19 0.000 C10 #20 0.000 C11 #21 0.000 C12 #22 0.000 C13 #23 0.000 C14 #24 0.000 C15 #25 0.000 N7 #26 0.000 C16 #27 0.000 C17 #28 0.000 C18 #29 0.000 C19 #30 0.000 H1 #31 0.000 H2 #32 0.000 H3 #33 0.000 H4 #34 0.000 H5 #35 0.000 H6 #36 0.000 H7 #37 0.000 H8 #38 0.000 H12 #39 0.000 model KOCWUU RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS PI PAIR ON SP2-N 6 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty S1 #1 44 C1 #2 63 C2 #3 64 C3 #4 64 C4 #5 63 N1 #6 39 C5 #7 63 C6 #8 64 C7 #9 64 C8 #10 63 C9 #11 4 N2 #12 42 O1 #13 7 C10 #14 3 H1 #15 5 H2 #16 5 H3 #17 5 H4 #18 5 H5 #19 5 H6 #20 5 # symb S1 #1 STHI C1 #2 C5A C2 #3 C5B C3 #4 C5B C4 #5 C5A N1 #6 NPYL C5 #7 C5A C6 #8 C5B C7 #9 C5B C8 #10 C5A C9 #11 CSP N2 #12 NSP O1 #13 O=CR C10 #14 C=OR H1 #15 HC H2 #16 HC H3 #17 HC H4 #18 HC H5 #19 HC H6 #20 HC # char S1 #1 -0.080 C1 #2 -0.036 C2 #3 0.019 C3 #4 -0.150 C4 #5 -0.110 N1 #6 0.379 C5 #7 -0.237 C6 #8 -0.150 C7 #9 -0.150 C8 #10 -0.302 C9 #11 0.538 N2 #12 -0.557 O1 #13 -0.570 C10 #14 0.595 H1 #15 0.150 H2 #16 0.150 H3 #17 0.060 H4 #18 0.150 H5 #19 0.150 H6 #20 0.150 # fchar S1 #1 0.000 C1 #2 0.000 C2 #3 0.000 C3 #4 0.000 C4 #5 0.000 N1 #6 0.000 C5 #7 0.000 C6 #8 0.000 C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 N2 #12 0.000 O1 #13 0.000 C10 #14 0.000 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 model KODFUE RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 1 SUBRING 1 has 2 PI electrons # ty N1 #1 10 C1 #2 1 C2 #3 1 C3 #4 1 C4 #5 1 C5 #6 1 C6 #7 1 C7 #8 3 O1 #9 7 C8 #10 1 C9 #11 1 C10 #12 1 I1 #13 14 H1 #14 5 H2 #15 5 H3 #16 5 H4 #17 5 H5 #18 5 H6 #19 5 H7 #20 5 H8 #21 5 H9 #22 5 H10 #23 5 H11 #24 5 H12 #25 5 H13 #26 5 H14 #27 5 H15 #28 5 H16 #29 5 H17 #30 5 H18 #31 5 # symb N1 #1 NC=O C1 #2 CR C2 #3 CR C3 #4 CR C4 #5 CR C5 #6 CR C6 #7 CR C7 #8 C=ON O1 #9 O=CN C8 #10 CR C9 #11 CR C10 #12 CR I1 #13 I H1 #14 HC H2 #15 HC H3 #16 HC H4 #17 HC H5 #18 HC H6 #19 HC H7 #20 HC H8 #21 HC H9 #22 HC H10 #23 HC H11 #24 HC H12 #25 HC H13 #26 HC H14 #27 HC H15 #28 HC H16 #29 HC H17 #30 HC H18 #31 HC # char N1 #1 -0.660 C1 #2 0.300 C2 #3 0.000 C3 #4 0.000 C4 #5 0.300 C5 #6 0.000 C6 #7 0.000 C7 #8 0.569 O1 #9 -0.570 C8 #10 0.251 C9 #11 0.000 C10 #12 0.000 I1 #13 -0.190 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000 H4 #17 0.000 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000 H8 #21 0.000 H9 #22 0.000 H10 #23 0.000 H11 #24 0.000 H12 #25 0.000 H13 #26 0.000 H14 #27 0.000 H15 #28 0.000 H16 #29 0.000 H17 #30 0.000 H18 #31 0.000 # fchar N1 #1 0.000 C1 #2 0.000 C2 #3 0.000 C3 #4 0.000 C4 #5 0.000 C5 #6 0.000 C6 #7 0.000 C7 #8 0.000 O1 #9 0.000 C8 #10 0.000 C9 #11 0.000 C10 #12 0.000 I1 #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000 H4 #17 0.000 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000 H8 #21 0.000 H9 #22 0.000 H10 #23 0.000 H11 #24 0.000 H12 #25 0.000 H13 #26 0.000 H14 #27 0.000 H15 #28 0.000 H16 #29 0.000 H17 #30 0.000 H18 #31 0.000 model KOFKIZ RING 1 HAS 1 SUBRINGS # ty C1 #1 1 C2 #2 1 C3 #3 1 C4 #4 1 N1 #5 8 N2 #6 8 N3 #7 8 N4 #8 45 O1 #9 32 O2 #10 32 N5 #11 46 O3 #12 7 N6 #13 45 O4 #14 32 O5 #15 32 H1 #16 5 H2 #17 5 H3 #18 5 H4 #19 5 H5 #20 5 H6 #21 5 H7 #22 5 H8 #23 5 # symb C1 #1 CR C2 #2 CR C3 #3 CR C4 #4 CR N1 #5 NR N2 #6 NR N3 #7 NR N4 #8 NO2 O1 #9 O2N O2 #10 O2N N5 #11 N=O O3 #12 O=N N6 #13 NO2 O4 #14 O2N O5 #15 O2N H1 #16 HC H2 #17 HC H3 #18 HC H4 #19 HC H5 #20 HC H6 #21 HC H7 #22 HC H8 #23 HC # char C1 #1 0.540 C2 #2 0.540 C3 #3 0.270 C4 #4 0.270 N1 #5 -0.533 N2 #6 -0.364 N3 #7 -0.533 N4 #8 1.033 O1 #9 -0.520 O2 #10 -0.520 N5 #11 -0.014 O3 #12 -0.162 N6 #13 1.033 O4 #14 -0.520 O5 #15 -0.520 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 # fchar C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 N1 #5 0.000 N2 #6 0.000 N3 #7 0.000 N4 #8 0.000 O1 #9 0.000 O2 #10 0.000 N5 #11 0.000 O3 #12 0.000 N6 #13 0.000 O4 #14 0.000 O5 #15 0.000 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 model KOFMEX RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty O1 #1 59 C1 #2 63 N1 #3 66 C2 #4 64 C3 #5 63 N2 #6 10 C4 #7 3 O2 #8 7 O3 #9 6 C5 #10 1 C6 #11 1 C7 #12 37 C8 #13 37 C9 #14 37 C10 #15 37 C11 #16 37 C12 #17 37 H1 #18 5 H2 #19 28 H3 #20 5 H4 #21 5 H5 #22 5 H6 #23 5 H7 #24 5 H8 #25 5 H9 #26 5 H10 #27 5 H11 #28 5 H12 #29 5 # symb O1 #1 OFUR C1 #2 C5A N1 #3 N5B C2 #4 C5B C3 #5 C5A N2 #6 NC=O C4 #7 C=ON O2 #8 O=CN O3 #9 OC=O C5 #10 CR C6 #11 CR C7 #12 CB C8 #13 CB C9 #14 CB C10 #15 CB C11 #16 CB C12 #17 CB H1 #18 HC H2 #19 HNCO H3 #20 HC H4 #21 HC H5 #22 HC H6 #23 HC H7 #24 HC H8 #25 HC H9 #26 HC H10 #27 HC H11 #28 HC H12 #29 HC # char O1 #1 -0.280 C1 #2 0.542 N1 #3 -0.565 C2 #4 0.077 C3 #5 0.087 N2 #6 -0.494 C4 #7 0.780 O2 #8 -0.570 O3 #9 -0.430 C5 #10 0.280 C6 #11 0.000 C7 #12 0.053 C8 #13 -0.150 C9 #14 -0.150 C10 #15 -0.150 C11 #16 -0.150 C12 #17 -0.150 H1 #18 0.150 H2 #19 0.370 H3 #20 0.000 H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000 H8 #25 0.150 H9 #26 0.150 H10 #27 0.150 H11 #28 0.150 H12 #29 0.150 # fchar O1 #1 0.000 C1 #2 0.000 N1 #3 0.000 C2 #4 0.000 C3 #5 0.000 N2 #6 0.000 C4 #7 0.000 O2 #8 0.000 O3 #9 0.000 C5 #10 0.000 C6 #11 0.000 C7 #12 0.000 C8 #13 0.000 C9 #14 0.000 C10 #15 0.000 C11 #16 0.000 C12 #17 0.000 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000 H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000 H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 H11 #28 0.000 H12 #29 0.000 model KOFNIC RING 1 HAS 2 SUBRINGS SUBRING 2 IS A 4-MEMBERED RING PI PAIR ON SP2-N 23 SUBRING 1 has 2 PI electrons RING 2 HAS 1 SUBRINGS PI PAIR ON SP2-N 24 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty S1 #1 18 C1 #2 1 C2 #3 1 H1 #4 5 C3 #5 20 H2 #6 5 C4 #7 20 H3 #8 5 H4 #9 5 C5 #10 3 C6 #11 3 C7 #12 1 H5 #13 5 H6 #14 5 H7 #15 5 C8 #16 1 H8 #17 5 H9 #18 5 C9 #19 64 H10 #20 5 C10 #21 63 H11 #22 5 N1 #23 10 N2 #24 39 N3 #25 65 N4 #26 66 O1 #27 32 O2 #28 32 O3 #29 7 O4 #30 7 O5 #31 6 H12 #32 24 # symb S1 #1 SO2 C1 #2 CR C2 #3 CR H1 #4 HC C3 #5 CR4R H2 #6 HC C4 #7 CR4R H3 #8 HC H4 #9 HC C5 #10 C=ON C6 #11 COO C7 #12 CR H5 #13 HC H6 #14 HC H7 #15 HC C8 #16 CR H8 #17 HC H9 #18 HC C9 #19 C5B H10 #20 HC C10 #21 C5A H11 #22 HC N1 #23 NC=O N2 #24 NPYL N3 #25 N5A N4 #26 N5B O1 #27 O2S O2 #28 O2S O3 #29 O=CN O4 #30 O=CO O5 #31 OC=O H12 #32 HOCO # char S1 #1 1.096 C1 #2 0.105 C2 #3 0.361 H1 #4 0.000 C3 #5 0.324 H2 #6 0.000 C4 #7 0.053 H3 #8 0.000 H4 #9 0.000 C5 #10 0.577 C6 #11 0.659 C7 #12 0.000 H5 #13 0.000 H6 #14 0.000 H7 #15 0.000 C8 #16 0.256 H8 #17 0.000 H9 #18 0.000 C9 #19 0.077 H10 #20 0.150 C10 #21 -0.302 H11 #22 0.150 N1 #23 -0.585 N2 #24 0.314 N3 #25 -0.418 N4 #26 -0.227 O1 #27 -0.650 O2 #28 -0.650 O3 #29 -0.570 O4 #30 -0.570 O5 #31 -0.650 H12 #32 0.500 # fchar S1 #1 0.000 C1 #2 0.000 C2 #3 0.000 H1 #4 0.000 C3 #5 0.000 H2 #6 0.000 C4 #7 0.000 H3 #8 0.000 H4 #9 0.000 C5 #10 0.000 C6 #11 0.000 C7 #12 0.000 H5 #13 0.000 H6 #14 0.000 H7 #15 0.000 C8 #16 0.000 H8 #17 0.000 H9 #18 0.000 C9 #19 0.000 H10 #20 0.000 C10 #21 0.000 H11 #22 0.000 N1 #23 0.000 N2 #24 0.000 N3 #25 0.000 N4 #26 0.000 O1 #27 0.000 O2 #28 0.000 O3 #29 0.000 O4 #30 0.000 O5 #31 0.000 H12 #32 0.000 model KOHVEI RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty S1 #1 18 O1 #2 6 O2 #3 32 O3 #4 32 C1 #5 1 C2 #6 4 C3 #7 4 C4 #8 1 C5 #9 37 C6 #10 37 C7 #11 37 C8 #12 37 C9 #13 37 C10 #14 37 H1 #15 5 H2 #16 5 H3 #17 5 H4 #18 5 H5 #19 5 H6 #20 5 H7 #21 5 H8 #22 5 H9 #23 5 H10 #24 5 # symb S1 #1 SO3 O1 #2 OSO2 O2 #3 O2S O3 #4 O2S C1 #5 CR C2 #6 CSP C3 #7 CSP C4 #8 CR C5 #9 CB C6 #10 CB C7 #11 CB C8 #12 CB C9 #13 CB C10 #14 CB H1 #15 HC H2 #16 HC H3 #17 HC H4 #18 HC H5 #19 HC H6 #20 HC H7 #21 HC H8 #22 HC H9 #23 HC H10 #24 HC # char S1 #1 1.493 O1 #2 -0.227 O2 #3 -0.650 O3 #4 -0.650 C1 #5 0.200 C2 #6 -0.200 C3 #7 0.043 C4 #8 0.143 C5 #9 -0.009 C6 #10 -0.150 C7 #11 -0.150 C8 #12 -0.143 C9 #13 -0.150 C10 #14 -0.150 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.150 H5 #19 0.150 H6 #20 0.150 H7 #21 0.150 H8 #22 0.000 H9 #23 0.000 H10 #24 0.000 # fchar S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 O3 #4 0.000 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000 C9 #13 0.000 C10 #14 0.000 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 H9 #23 0.000 H10 #24 0.000 model KOHVIM RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty O1 #1 6 O2 #2 7 C1 #3 4 C2 #4 4 C3 #5 3 C4 #6 37 C5 #7 37 C6 #8 37 C7 #9 37 C8 #10 37 C9 #11 37 H1 #12 5 H2 #13 5 H3 #14 5 H4 #15 5 H5 #16 5 H6 #17 5 # symb O1 #1 OC=O O2 #2 O=CO C1 #3 CSP C2 #4 CSP C3 #5 COO C4 #6 CB C5 #7 CB C6 #8 CB C7 #9 CB C8 #10 CB C9 #11 CB H1 #12 HC H2 #13 HC H3 #14 HC H4 #15 HC H5 #16 HC H6 #17 HC # char O1 #1 -0.193 O2 #2 -0.570 C1 #3 -0.177 C2 #4 0.043 C3 #5 0.634 C4 #6 0.086 C5 #7 -0.150 C6 #8 -0.150 C7 #9 -0.150 C8 #10 -0.150 C9 #11 -0.150 H1 #12 0.177 H2 #13 0.150 H3 #14 0.150 H4 #15 0.150 H5 #16 0.150 H6 #17 0.150 # fchar O1 #1 0.000 O2 #2 0.000 C1 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000 C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 H1 #12 0.000 H2 #13 0.000 H3 #14 0.000 H4 #15 0.000 H5 #16 0.000 H6 #17 0.000 model KOJGOF RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 2 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS PI PAIR ON SP2-N 17 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty S1 #1 16 N1 #2 39 N2 #3 65 C1 #4 3 C2 #5 64 C3 #6 64 C4 #7 63 C5 #8 1 C6 #9 1 H1 #10 5 H2 #11 5 H3 #12 5 H4 #13 5 H5 #14 5 H6 #15 5 H7 #16 5 N1C #17 39 N2C #18 65 C4C #19 63 C2C #20 64 C3C #21 64 C6C #22 1 C5C #23 1 H1C #24 5 H5C #25 5 H6C #26 5 H7C #27 5 H2C #28 5 H3C #29 5 H4C #30 5 # symb S1 #1 S=C N1 #2 NPYL N2 #3 N5A C1 #4 C=SN C2 #5 C5B C3 #6 C5B C4 #7 C5A C5 #8 CR C6 #9 CR H1 #10 HC H2 #11 HC H3 #12 HC H4 #13 HC H5 #14 HC H6 #15 HC H7 #16 HC N1C #17 NPYL N2C #18 N5A C4C #19 C5A C2C #20 C5B C3C #21 C5B C6C #22 CR C5C #23 CR H1C #24 HC H5C #25 HC H6C #26 HC H7C #27 HC H2C #28 HC H3C #29 HC H4C #30 HC # char S1 #1 -0.380 N1 #2 0.561 N2 #3 -0.707 C1 #4 0.398 C2 #5 0.108 C3 #6 -0.150 C4 #7 -0.332 C5 #8 0.181 C6 #9 0.180 H1 #10 0.150 H2 #11 0.000 H3 #12 0.000 H4 #13 0.000 H5 #14 0.000 H6 #15 0.000 H7 #16 0.000 N1C #17 0.561 N2C #18 -0.707 C4C #19 -0.332 C2C #20 0.108 C3C #21 -0.150 C6C #22 0.180 C5C #23 0.181 H1C #24 0.150 H5C #25 0.000 H6C #26 0.000 H7C #27 0.000 H2C #28 0.000 H3C #29 0.000 H4C #30 0.000 # fchar S1 #1 0.000 N1 #2 0.000 N2 #3 0.000 C1 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 H1 #10 0.000 H2 #11 0.000 H3 #12 0.000 H4 #13 0.000 H5 #14 0.000 H6 #15 0.000 H7 #16 0.000 N1C #17 0.000 N2C #18 0.000 C4C #19 0.000 C2C #20 0.000 C3C #21 0.000 C6C #22 0.000 C5C #23 0.000 H1C #24 0.000 H5C #25 0.000 H6C #26 0.000 H7C #27 0.000 H2C #28 0.000 H3C #29 0.000 H4C #30 0.000 model KOJKID RING 1 HAS 1 SUBRINGS # ty N1 #1 8 C1 #2 1 C2 #3 4 C3 #4 4 C4 #5 1 C5 #6 1 H1 #7 5 H2 #8 5 H3 #9 5 H4 #10 5 H5 #11 5 H6 #12 5 H7 #13 5 C4B #14 1 C3B #15 4 N1B #16 8 H3B #17 5 H4B #18 5 C2B #19 4 C1B #20 1 C5B #21 1 H1B #22 5 H2B #23 5 H5B #24 5 H6B #25 5 H7B #26 5 # symb N1 #1 NR C1 #2 CR C2 #3 CSP C3 #4 CSP C4 #5 CR C5 #6 CR H1 #7 HC H2 #8 HC H3 #9 HC H4 #10 HC H5 #11 HC H6 #12 HC H7 #13 HC C4B #14 CR C3B #15 CSP N1B #16 NR H3B #17 HC H4B #18 HC C2B #19 CSP C1B #20 CR C5B #21 CR H1B #22 HC H2B #23 HC H5B #24 HC H6B #25 HC H7B #26 HC # char N1 #1 -0.810 C1 #2 0.470 C2 #3 -0.200 C3 #4 -0.200 C4 #5 0.470 C5 #6 0.270 H1 #7 0.000 H2 #8 0.000 H3 #9 0.000 H4 #10 0.000 H5 #11 0.000 H6 #12 0.000 H7 #13 0.000 C4B #14 0.470 C3B #15 -0.200 N1B #16 -0.810 H3B #17 0.000 H4B #18 0.000 C2B #19 -0.200 C1B #20 0.470 C5B #21 0.270 H1B #22 0.000 H2B #23 0.000 H5B #24 0.000 H6B #25 0.000 H7B #26 0.000 # fchar N1 #1 0.000 C1 #2 0.000 C2 #3 0.000 C3 #4 0.000 C4 #5 0.000 C5 #6 0.000 H1 #7 0.000 H2 #8 0.000 H3 #9 0.000 H4 #10 0.000 H5 #11 0.000 H6 #12 0.000 H7 #13 0.000 C4B #14 0.000 C3B #15 0.000 N1B #16 0.000 H3B #17 0.000 H4B #18 0.000 C2B #19 0.000 C1B #20 0.000 C5B #21 0.000 H1B #22 0.000 H2B #23 0.000 H5B #24 0.000 H6B #25 0.000 H7B #26 0.000 model KOJZOY RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 1 PI PAIR ON SP2-N 5 SUBRING 1 has 6 PI electrons # ty N1 #1 10 C1 #2 1 C2 #3 3 O1 #4 7 N2 #5 10 C3 #6 1 C4 #7 3 O2 #8 7 C5 #9 2 N3 #10 46 O3 #11 7 C6 #12 2 N4 #13 40 H1 #14 5 H2 #15 5 H3 #16 5 H4 #17 5 H5 #18 28 H6 #19 28 H2G #20 5 H4G #21 5 # symb N1 #1 NC=O C1 #2 CR C2 #3 CONN O1 #4 O=CN N2 #5 NC=O C3 #6 CR C4 #7 C=ON O2 #8 O=CN C5 #9 C=C N3 #10 N=O O3 #11 O=N C6 #12 C=C N4 #13 NC=C H1 #14 HC H2 #15 HC H3 #16 HC H4 #17 HC H5 #18 HNCC H6 #19 HNCC H2G #20 HC H4G #21 HC # char N1 #1 -0.469 C1 #2 0.300 C2 #3 0.690 O1 #4 -0.570 N2 #5 -0.420 C3 #6 0.300 C4 #7 0.616 O2 #8 -0.570 C5 #9 0.308 N3 #10 -0.132 O3 #11 -0.162 C6 #12 0.209 N4 #13 -0.900 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000 H4 #17 0.000 H5 #18 0.400 H6 #19 0.400 H2G #20 0.000 H4G #21 0.000 # fchar N1 #1 0.000 C1 #2 0.000 C2 #3 0.000 O1 #4 0.000 N2 #5 0.000 C3 #6 0.000 C4 #7 0.000 O2 #8 0.000 C5 #9 0.000 N3 #10 0.000 O3 #11 0.000 C6 #12 0.000 N4 #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000 H4 #17 0.000 H5 #18 0.000 H6 #19 0.000 H2G #20 0.000 H4G #21 0.000 model KOKMIG RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 4 PI PAIR ON SP2-N 7 SUBRING 1 has 4 PI electrons # ty P1 #1 25 O1 #2 32 O2 #3 6 N1 #4 40 N2 #5 9 N3 #6 42 N4 #7 40 C1 #8 1 C2 #9 1 C3 #10 1 C4 #11 1 C5 #12 3 C6 #13 4 C7 #14 1 C8 #15 1 H1 #16 28 H2 #17 5 H3 #18 5 H4 #19 5 H5 #20 5 H6 #21 5 H7 #22 5 H8 #23 5 H9 #24 5 H10 #25 5 H11 #26 5 H12 #27 5 H13 #28 5 H14 #29 5 H15 #30 5 # symb P1 #1 PO2 O1 #2 OP O2 #3 OPO N1 #4 NC=N N2 #5 N=C N3 #6 NSP N4 #7 NC=N C1 #8 CR C2 #9 CR C3 #10 CR C4 #11 CR C5 #12 CGD C6 #13 CSP C7 #14 CR C8 #15 CR H1 #16 HNCN H2 #17 HC H3 #18 HC H4 #19 HC H5 #20 HC H6 #21 HC H7 #22 HC H8 #23 HC H9 #24 HC H10 #25 HC H11 #26 HC H12 #27 HC H13 #28 HC H14 #29 HC H15 #30 HC # char P1 #1 1.247 O1 #2 -0.700 O2 #3 -0.551 N1 #4 -0.726 N2 #5 -0.556 N3 #6 -0.557 N4 #7 -0.788 C1 #8 0.000 C2 #9 0.000 C3 #10 0.369 C4 #11 0.369 C5 #12 0.550 C6 #13 0.663 C7 #14 0.280 C8 #15 0.000 H1 #16 0.400 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000 H10 #25 0.000 H11 #26 0.000 H12 #27 0.000 H13 #28 0.000 H14 #29 0.000 H15 #30 0.000 # fchar P1 #1 0.000 O1 #2 0.000 O2 #3 0.000 N1 #4 0.000 N2 #5 0.000 N3 #6 0.000 N4 #7 0.000 C1 #8 0.000 C2 #9 0.000 C3 #10 0.000 C4 #11 0.000 C5 #12 0.000 C6 #13 0.000 C7 #14 0.000 C8 #15 0.000 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000 H10 #25 0.000 H11 #26 0.000 H12 #27 0.000 H13 #28 0.000 H14 #29 0.000 H15 #30 0.000 model KOLCUJ RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty S1 #1 15 S2 #2 15 S3 #3 15 CL1 #4 12 CL2 #5 12 CL3 #6 12 CL4 #7 12 CL5 #8 12 CL6 #9 12 CL7 #10 12 CL8 #11 12 CL9 #12 12 N1 #13 9 N2 #14 40 C1 #15 3 C2 #16 1 C3 #17 1 C4 #18 1 C5 #19 37 C6 #20 37 C7 #21 37 C8 #22 37 C9 #23 37 C10 #24 37 H1 #25 5 H2 #26 5 H3 #27 5 H4 #28 5 H5 #29 5 # symb S1 #1 S S2 #2 S S3 #3 S CL1 #4 CL CL2 #5 CL CL3 #6 CL CL4 #7 CL CL5 #8 CL CL6 #9 CL CL7 #10 CL CL8 #11 CL CL9 #12 CL N1 #13 N=C N2 #14 NC=N C1 #15 C=N C2 #16 CR C3 #17 CR C4 #18 CR C5 #19 CB C6 #20 CB C7 #21 CB C8 #22 CB C9 #23 CB C10 #24 CB H1 #25 HC H2 #26 HC H3 #27 HC H4 #28 HC H5 #29 HC # char S1 #1 -0.160 S2 #2 -0.202 S3 #3 -0.202 CL1 #4 -0.290 CL2 #5 -0.290 CL3 #6 -0.290 CL4 #7 -0.290 CL5 #8 -0.290 CL6 #9 -0.290 CL7 #10 -0.290 CL8 #11 -0.290 CL9 #12 -0.290 N1 #13 -0.520 N2 #14 -0.106 C1 #15 0.414 C2 #16 1.100 C3 #17 1.100 C4 #18 1.100 C5 #19 0.086 C6 #20 -0.150 C7 #21 -0.150 C8 #22 -0.150 C9 #23 -0.150 C10 #24 -0.150 H1 #25 0.150 H2 #26 0.150 H3 #27 0.150 H4 #28 0.150 H5 #29 0.150 # fchar S1 #1 0.000 S2 #2 0.000 S3 #3 0.000 CL1 #4 0.000 CL2 #5 0.000 CL3 #6 0.000 CL4 #7 0.000 CL5 #8 0.000 CL6 #9 0.000 CL7 #10 0.000 CL8 #11 0.000 CL9 #12 0.000 N1 #13 0.000 N2 #14 0.000 C1 #15 0.000 C2 #16 0.000 C3 #17 0.000 C4 #18 0.000 C5 #19 0.000 C6 #20 0.000 C7 #21 0.000 C8 #22 0.000 C9 #23 0.000 C10 #24 0.000 H1 #25 0.000 H2 #26 0.000 H3 #27 0.000 H4 #28 0.000 H5 #29 0.000 model MAPMIP03 # ty N6 #1 40 N7 #2 54 C1 #3 2 C2 #4 2 C3 #5 2 C4 #6 2 C5 #7 3 C8 #8 1 C9 #9 1 C10 #10 1 C11 #11 1 H1 #12 5 H2 #13 5 H3 #14 5 H4 #15 5 H5 #16 5 H81 #17 5 H82 #18 5 H83 #19 5 H91 #20 5 H92 #21 5 H93 #22 5 H101 #23 5 H102 #24 5 H103 #25 5 H111 #26 5 H112 #27 5 H113 #28 5 # symb N6 #1 NC=C N7 #2 N+=C C1 #3 C=C C2 #4 C=C C3 #5 C=C C4 #6 C=C C5 #7 C=N C8 #8 CR C9 #9 CR C10 #10 CR C11 #11 CR H1 #12 HC H2 #13 HC H3 #14 HC H4 #15 HC H5 #16 HC H81 #17 HC H82 #18 HC H83 #19 HC H91 #20 HC H92 #21 HC H93 #22 HC H101 #23 HC H102 #24 HC H103 #25 HC H111 #26 HC H112 #27 HC H113 #28 HC # char N6 #1 -0.838 N7 #2 -0.092 C1 #3 -0.050 C2 #4 -0.150 C3 #5 -0.150 C4 #6 -0.136 C5 #7 0.326 C8 #8 0.369 C9 #9 0.369 C10 #10 0.346 C11 #11 0.346 H1 #12 0.150 H2 #13 0.150 H3 #14 0.150 H4 #15 0.150 H5 #16 0.060 H81 #17 0.000 H82 #18 0.000 H83 #19 0.000 H91 #20 0.000 H92 #21 0.000 H93 #22 0.000 H101 #23 0.000 H102 #24 0.000 H103 #25 0.000 H111 #26 0.000 H112 #27 0.000 H113 #28 0.000 # fchar N6 #1 0.000 N7 #2 1.000 C1 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C8 #8 0.000 C9 #9 0.000 C10 #10 0.000 C11 #11 0.000 H1 #12 0.000 H2 #13 0.000 H3 #14 0.000 H4 #15 0.000 H5 #16 0.000 H81 #17 0.000 H82 #18 0.000 H83 #19 0.000 H91 #20 0.000 H92 #21 0.000 H93 #22 0.000 H101 #23 0.000 H102 #24 0.000 H103 #25 0.000 H111 #26 0.000 H112 #27 0.000 H113 #28 0.000 model MENBZS01 RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty S1 #1 15 O1 #2 32 O2 #3 32 O3 #4 6 N1 #5 45 C1 #6 37 C2 #7 37 C3 #8 37 C4 #9 37 C5 #10 37 C6 #11 37 C7 #12 1 H1 #13 5 H2 #14 5 H3 #15 5 H4 #16 5 H5 #17 5 H6 #18 5 H7 #19 5 # symb S1 #1 S O1 #2 O2N O2 #3 O2N O3 #4 -OS N1 #5 NO2 C1 #6 CB C2 #7 CB C3 #8 CB C4 #9 CB C5 #10 CB C6 #11 CB C7 #12 CR H1 #13 HC H2 #14 HC H3 #15 HC H4 #16 HC H5 #17 HC H6 #18 HC H7 #19 HC # char S1 #1 -0.095 O1 #2 -0.520 O2 #3 -0.520 O3 #4 -0.287 N1 #5 0.907 C1 #6 0.102 C2 #7 0.133 C3 #8 -0.150 C4 #9 -0.150 C5 #10 -0.150 C6 #11 -0.150 C7 #12 0.280 H1 #13 0.150 H2 #14 0.150 H3 #15 0.150 H4 #16 0.150 H5 #17 0.000 H6 #18 0.000 H7 #19 0.000 # fchar S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 O3 #4 0.000 N1 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000 C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 C7 #12 0.000 H1 #13 0.000 H2 #14 0.000 H3 #15 0.000 H4 #16 0.000 H5 #17 0.000 H6 #18 0.000 H7 #19 0.000 model METBZC10 RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty S1 #1 17 O1 #2 7 O2 #3 7 O3 #4 6 C1 #5 37 C2 #6 37 C3 #7 37 C4 #8 37 C5 #9 37 C6 #10 37 C7 #11 3 C8 #12 1 C9 #13 1 H3 #14 5 H4 #15 5 H5 #16 5 H6 #17 5 H81 #18 5 H82 #19 5 H83 #20 5 H91 #21 5 H92 #22 5 H93 #23 5 # symb S1 #1 S=O O1 #2 O=S O2 #3 O=CO O3 #4 OC=O C1 #5 CB C2 #6 CB C3 #7 CB C4 #8 CB C5 #9 CB C6 #10 CB C7 #11 COO C8 #12 CR C9 #13 CR H3 #14 HC H4 #15 HC H5 #16 HC H6 #17 HC H81 #18 HC H82 #19 HC H83 #20 HC H91 #21 HC H92 #22 HC H93 #23 HC # char S1 #1 0.242 O1 #2 -0.500 O2 #3 -0.570 O3 #4 -0.430 C1 #5 0.064 C2 #6 0.086 C3 #7 -0.150 C4 #8 -0.150 C5 #9 -0.150 C6 #10 -0.150 C7 #11 0.634 C8 #12 0.280 C9 #13 0.194 H3 #14 0.150 H4 #15 0.150 H5 #16 0.150 H6 #17 0.150 H81 #18 0.000 H82 #19 0.000 H83 #20 0.000 H91 #21 0.000 H92 #22 0.000 H93 #23 0.000 # fchar S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 O3 #4 0.000 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000 C9 #13 0.000 H3 #14 0.000 H4 #15 0.000 H5 #16 0.000 H6 #17 0.000 H81 #18 0.000 H82 #19 0.000 H83 #20 0.000 H91 #21 0.000 H92 #22 0.000 H93 #23 0.000 model NAESCB01 # ty S1 #1 72 S2 #2 72 C1 #3 41 N1 #4 10 C2 #5 1 C3 #6 1 C4 #7 1 C5 #8 1 H1 #9 5 H2 #10 5 H3 #11 5 H4 #12 5 H5 #13 5 H6 #14 5 H7 #15 5 H8 #16 5 H9 #17 5 H10 #18 5 # symb S1 #1 S2CM S2 #2 S2CM C1 #3 CS2M N1 #4 NC=S C2 #5 CR C3 #6 CR C4 #7 CR C5 #8 CR H1 #9 HC H2 #10 HC H3 #11 HC H4 #12 HC H5 #13 HC H6 #14 HC H7 #15 HC H8 #16 HC H9 #17 HC H10 #18 HC # char S1 #1 -0.750 S2 #2 -0.750 C1 #3 0.796 N1 #4 -0.896 C2 #5 0.300 C3 #6 0.300 C4 #7 0.000 C5 #8 0.000 H1 #9 0.000 H2 #10 0.000 H3 #11 0.000 H4 #12 0.000 H5 #13 0.000 H6 #14 0.000 H7 #15 0.000 H8 #16 0.000 H9 #17 0.000 H10 #18 0.000 # fchar S1 #1 -0.500 S2 #2 -0.500 C1 #3 0.000 N1 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 H1 #9 0.000 H2 #10 0.000 H3 #11 0.000 H4 #12 0.000 H5 #13 0.000 H6 #14 0.000 H7 #15 0.000 H8 #16 0.000 H9 #17 0.000 H10 #18 0.000 model NHOXAL06 # ty C1 #1 3 C2 #2 41 O1 #3 7 O2 #4 6 O3 #5 32 O4 #6 32 H1 #7 24 # symb C1 #1 COO C2 #2 CO2M O1 #3 O=CO O2 #4 OC=O O3 #5 O2CM O4 #6 O2CM H1 #7 HOCO # char C1 #1 0.573 C2 #2 0.947 O1 #3 -0.570 O2 #4 -0.650 O3 #5 -0.900 O4 #6 -0.900 H1 #7 0.500 # fchar C1 #1 0.000 C2 #2 0.000 O1 #3 0.000 O2 #4 0.000 O3 #5 -0.500 O4 #6 -0.500 H1 #7 0.000 model PHOSLA10 RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 4 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS PI PAIR ON O OR S 2 PI PAIR ON O OR S 16 SUBRING 1 has 6 PI electrons # ty P1 #1 25 O1 #2 6 O2 #3 32 N1 #4 39 N2 #5 65 N3 #6 66 C1 #7 2 C2 #8 1 C3 #9 64 C4 #10 63 H11 #11 5 H12 #12 5 H13 #13 5 H3 #14 5 H4 #15 5 O1B #16 6 C1B #17 2 C2B #18 1 H11B #19 5 H12B #20 5 H13B #21 5 # symb P1 #1 PO3 O1 #2 OPO2 O2 #3 OP N1 #4 NPYL N2 #5 N5A N3 #6 N5B C1 #7 C=C C2 #8 CR C3 #9 C5B C4 #10 C5A H11 #11 HC H12 #12 HC H13 #13 HC H3 #14 HC H4 #15 HC O1B #16 OPO2 C1B #17 C=C C2B #18 CR H11B #19 HC H12B #20 HC H13B #21 HC # char P1 #1 1.358 O1 #2 -0.348 O2 #3 -0.700 N1 #4 0.454 N2 #5 -0.707 N3 #6 -0.565 C1 #7 -0.061 C2 #8 0.138 C3 #9 0.366 C4 #10 0.037 H11 #11 0.000 H12 #12 0.000 H13 #13 0.000 H3 #14 0.150 H4 #15 0.150 O1B #16 -0.348 C1B #17 -0.061 C2B #18 0.138 H11B #19 0.000 H12B #20 0.000 H13B #21 0.000 # fchar P1 #1 0.000 O1 #2 0.000 O2 #3 0.000 N1 #4 0.000 N2 #5 0.000 N3 #6 0.000 C1 #7 0.000 C2 #8 0.000 C3 #9 0.000 C4 #10 0.000 H11 #11 0.000 H12 #12 0.000 H13 #13 0.000 H3 #14 0.000 H4 #15 0.000 O1B #16 0.000 C1B #17 0.000 C2B #18 0.000 H11B #19 0.000 H12B #20 0.000 H13B #21 0.000 model PHOSLB10 RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 2 PI PAIR ON O OR S 3 SUBRING 1 has 6 PI electrons # ty P1 #1 25 O1 #2 6 O2 #3 6 O3 #4 32 N1 #5 9 N2 #6 40 N3 #7 40 C1 #8 2 C2 #9 2 C3 #10 1 C4 #11 1 C5 #12 3 C6 #13 1 C7 #14 1 C8 #15 1 C9 #16 1 H31 #17 5 H32 #18 5 H33 #19 5 H41 #20 5 H42 #21 5 H43 #22 5 H62 #23 5 H63 #24 5 H71 #25 5 H72 #26 5 H73 #27 5 H81 #28 5 H82 #29 5 H83 #30 5 H91 #31 5 H92 #32 5 H93 #33 5 H2 #34 5 # symb P1 #1 PO3 O1 #2 OPO2 O2 #3 OPO2 O3 #4 OP N1 #5 N=C N2 #6 NC=N N3 #7 NC=N C1 #8 C=C C2 #9 C=C C3 #10 CR C4 #11 CR C5 #12 CGD C6 #13 CR C7 #14 CR C8 #15 CR C9 #16 CR H31 #17 HC H32 #18 HC H33 #19 HC H41 #20 HC H42 #21 HC H43 #22 HC H62 #23 HC H63 #24 HC H71 #25 HC H72 #26 HC H73 #27 HC H81 #28 HC H82 #29 HC H83 #30 HC H91 #31 HC H92 #32 HC H93 #33 HC H2 #34 HC # char P1 #1 1.560 O1 #2 -0.348 O2 #3 -0.348 O3 #4 -0.700 N1 #5 -0.768 N2 #6 -0.788 N3 #7 -0.788 C1 #8 -0.061 C2 #9 -0.061 C3 #10 0.138 C4 #11 0.138 C5 #12 0.550 C6 #13 0.369 C7 #14 0.369 C8 #15 0.369 C9 #16 0.369 H31 #17 0.000 H32 #18 0.000 H33 #19 0.000 H41 #20 0.000 H42 #21 0.000 H43 #22 0.000 H62 #23 0.000 H63 #24 0.000 H71 #25 0.000 H72 #26 0.000 H73 #27 0.000 H81 #28 0.000 H82 #29 0.000 H83 #30 0.000 H91 #31 0.000 H92 #32 0.000 H93 #33 0.000 H2 #34 0.000 # fchar P1 #1 0.000 O1 #2 0.000 O2 #3 0.000 O3 #4 0.000 N1 #5 0.000 N2 #6 0.000 N3 #7 0.000 C1 #8 0.000 C2 #9 0.000 C3 #10 0.000 C4 #11 0.000 C5 #12 0.000 C6 #13 0.000 C7 #14 0.000 C8 #15 0.000 C9 #16 0.000 H31 #17 0.000 H32 #18 0.000 H33 #19 0.000 H41 #20 0.000 H42 #21 0.000 H43 #22 0.000 H62 #23 0.000 H63 #24 0.000 H71 #25 0.000 H72 #26 0.000 H73 #27 0.000 H81 #28 0.000 H82 #29 0.000 H83 #30 0.000 H91 #31 0.000 H92 #32 0.000 H93 #33 0.000 H2 #34 0.000 model PIMTAZ01 RING 1 HAS 2 SUBRINGS PI PAIR ON O OR S 1 PI PAIR ON SP2-N 2 SUBRING 1 has 4 PI electrons PI PAIR ON SP2-N 2 SUBRING 2 has 4 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty S1 #1 15 N1 #2 40 N2 #3 9 C1 #4 1 C2 #5 1 C3 #6 1 C4 #7 1 C5 #8 3 C6 #9 37 C7 #10 37 C8 #11 37 C9 #12 37 C10 #13 37 C11 #14 37 H1 #15 5 H2 #16 5 H3 #17 5 H4 #18 5 H5 #19 5 H6 #20 5 H7 #21 5 H8 #22 5 H9 #23 5 H10 #24 5 H11 #25 5 H12 #26 5 # symb S1 #1 S N1 #2 NC=N N2 #3 N=C C1 #4 CR C2 #5 CR C3 #6 CR C4 #7 CR C5 #8 C=N C6 #9 CB C7 #10 CB C8 #11 CB C9 #12 CB C10 #13 CB C11 #14 CB H1 #15 HC H2 #16 HC H3 #17 HC H4 #18 HC H5 #19 HC H6 #20 HC H7 #21 HC H8 #22 HC H9 #23 HC H10 #24 HC H11 #25 HC H12 #26 HC # char S1 #1 -0.371 N1 #2 -0.788 N2 #3 -0.696 C1 #4 0.230 C2 #5 0.369 C3 #6 0.369 C4 #7 0.389 C5 #8 0.641 C6 #9 -0.143 C7 #10 -0.150 C8 #11 -0.150 C9 #12 -0.150 C10 #13 -0.150 C11 #14 -0.150 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.150 H9 #23 0.150 H10 #24 0.150 H11 #25 0.150 H12 #26 0.150 # fchar S1 #1 0.000 N1 #2 0.000 N2 #3 0.000 C1 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 C9 #12 0.000 C10 #13 0.000 C11 #14 0.000 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 H9 #23 0.000 H10 #24 0.000 H11 #25 0.000 H12 #26 0.000 model QUICNA01 RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty C2 #1 37 C3 #2 37 C4 #3 37 C5 #4 37 C6 #5 37 C7 #6 41 C8 #7 41 H1 #8 5 H2 #9 5 H3 #10 5 H4 #11 36 N1 #12 58 O1 #13 32 O2 #14 32 O3 #15 32 O4 #16 32 # symb C2 #1 CB C3 #2 CB C4 #3 CB C5 #4 CB C6 #5 CB C7 #6 CO2M C8 #7 CO2M H1 #8 HC H2 #9 HC H3 #10 HC H4 #11 HPD+ N1 #12 NPD+ O1 #13 O2CM O2 #14 O2CM O3 #15 O2CM O4 #16 O2CM # char C2 #1 0.182 C3 #2 -0.179 C4 #3 -0.150 C5 #4 -0.150 C6 #5 0.211 C7 #6 0.979 C8 #7 0.979 H1 #8 0.150 H2 #9 0.150 H3 #10 0.150 H4 #11 0.457 N1 #12 -0.179 O1 #13 -0.900 O2 #14 -0.900 O3 #15 -0.900 O4 #16 -0.900 # fchar C2 #1 0.000 C3 #2 0.000 C4 #3 0.000 C5 #4 0.000 C6 #5 0.000 C7 #6 0.000 C8 #7 0.000 H1 #8 0.000 H2 #9 0.000 H3 #10 0.000 H4 #11 0.000 N1 #12 1.000 O1 #13 -0.500 O2 #14 -0.500 O3 #15 -0.500 O4 #16 -0.500 model SABNOY RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 1 PI PAIR ON SP2-N 3 SUBRING 1 has 6 PI electrons # ty N1 #1 10 C1 #2 3 N2 #3 10 C2 #4 3 C3 #5 2 C4 #6 2 N3 #7 40 C5 #8 3 N4 #9 9 C6 #10 3 O1 #11 6 C7 #12 1 O2 #13 7 C8 #14 1 C9 #15 1 O3 #16 7 O4 #17 7 O5 #18 6 H1 #19 28 H2 #20 28 H3 #21 5 H4 #22 28 H5 #23 5 H6 #24 5 H7 #25 5 H8 #26 5 H9 #27 5 H10 #28 5 H11 #29 5 H12 #30 5 # symb N1 #1 NC=O C1 #2 CONN N2 #3 NC=O C2 #4 C=ON C3 #5 C=C C4 #6 C=C N3 #7 NC=N C5 #8 C=N N4 #9 N=C C6 #10 C=ON O1 #11 OC=O C7 #12 CR O2 #13 O=CN C8 #14 CR C9 #15 CR O3 #16 O=CN O4 #17 O=CN O5 #18 OC=N H1 #19 HNCO H2 #20 HNCO H3 #21 HC H4 #22 HNCN H5 #23 HC H6 #24 HC H7 #25 HC H8 #26 HC H9 #27 HC H10 #28 HC H11 #29 HC H12 #30 HC # char N1 #1 -0.539 C1 #2 0.690 N2 #3 -0.490 C2 #4 0.616 C3 #5 0.114 C4 #6 -0.041 N3 #7 -0.550 C5 #8 0.650 N4 #9 -0.661 C6 #10 0.931 O1 #11 -0.430 C7 #12 0.280 O2 #13 -0.570 C8 #14 0.280 C9 #15 0.000 O3 #16 -0.570 O4 #17 -0.570 O5 #18 -0.430 H1 #19 0.370 H2 #20 0.370 H3 #21 0.150 H4 #22 0.400 H5 #23 0.000 H6 #24 0.000 H7 #25 0.000 H8 #26 0.000 H9 #27 0.000 H10 #28 0.000 H11 #29 0.000 H12 #30 0.000 # fchar N1 #1 0.000 C1 #2 0.000 N2 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 N3 #7 0.000 C5 #8 0.000 N4 #9 0.000 C6 #10 0.000 O1 #11 0.000 C7 #12 0.000 O2 #13 0.000 C8 #14 0.000 C9 #15 0.000 O3 #16 0.000 O4 #17 0.000 O5 #18 0.000 H1 #19 0.000 H2 #20 0.000 H3 #21 0.000 H4 #22 0.000 H5 #23 0.000 H6 #24 0.000 H7 #25 0.000 H8 #26 0.000 H9 #27 0.000 H10 #28 0.000 H11 #29 0.000 H12 #30 0.000 model SACXAV RING 1 HAS 2 SUBRINGS SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 5 SUBRING 2 has 4 PI electrons SUBRING 1 IS AROMATIC EXOCYCLIC MULT BOND 8 9 EXOCYCLIC MULT BOND 7 3 SUBRING 2 ALSO RECOGNIZED AS AROMATIC # ty S1 #1 15 N1 #2 38 N2 #3 38 N3 #4 66 N4 #5 39 C1 #6 37 C2 #7 63 C3 #8 64 C4 #9 37 C5 #10 63 C6 #11 1 C7 #12 1 C8 #13 1 C9 #14 1 C10 #15 1 C11 #16 1 C12 #17 1 H1 #18 5 H2 #19 5 H3 #20 23 H4 #21 5 H5 #22 5 H6 #23 5 H7 #24 5 H8 #25 5 H9 #26 5 H10 #27 5 H11 #28 5 H12 #29 5 H13 #30 5 H14 #31 5 H15 #32 5 H16 #33 5 H17 #34 5 H18 #35 5 # symb S1 #1 S N1 #2 NPYD N2 #3 NPYD N3 #4 N5B N4 #5 NPYL C1 #6 CB C2 #7 C5A C3 #8 C5B C4 #9 CB C5 #10 C5A C6 #11 CR C7 #12 CR C8 #13 CR C9 #14 CR C10 #15 CR C11 #16 CR C12 #17 CR H1 #18 HC H2 #19 HC H3 #20 HPYL H4 #21 HC H5 #22 HC H6 #23 HC H7 #24 HC H8 #25 HC H9 #26 HC H10 #27 HC H11 #28 HC H12 #29 HC H13 #30 HC H14 #31 HC H15 #32 HC H16 #33 HC H17 #34 HC H18 #35 HC # char S1 #1 -0.332 N1 #2 -0.620 N2 #3 -0.567 N3 #4 -0.565 N4 #5 0.033 C1 #6 0.470 C2 #7 0.105 C3 #8 0.227 C4 #9 0.411 C5 #10 0.037 C6 #11 0.230 C7 #12 0.000 C8 #13 0.000 C9 #14 0.000 C10 #15 0.000 C11 #16 0.000 C12 #17 0.000 H1 #18 0.150 H2 #19 0.150 H3 #20 0.270 H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000 H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 H11 #28 0.000 H12 #29 0.000 H13 #30 0.000 H14 #31 0.000 H15 #32 0.000 H16 #33 0.000 H17 #34 0.000 H18 #35 0.000 # fchar S1 #1 0.000 N1 #2 0.000 N2 #3 0.000 N3 #4 0.000 N4 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000 C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 C7 #12 0.000 C8 #13 0.000 C9 #14 0.000 C10 #15 0.000 C11 #16 0.000 C12 #17 0.000 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000 H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000 H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 H11 #28 0.000 H12 #29 0.000 H13 #30 0.000 H14 #31 0.000 H15 #32 0.000 H16 #33 0.000 H17 #34 0.000 H18 #35 0.000 model SADXAW RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 4 PI PAIR ON SP2-N 6 SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 4 PI PAIR ON SP2-N 7 SUBRING 2 has 6 PI electrons # ty O1 #1 7 O2 #2 7 O3 #3 7 N1 #4 10 N2 #5 9 N3 #6 10 N4 #7 10 C1 #8 3 C2 #9 2 C3 #10 3 C4 #11 3 C5 #12 1 C6 #13 3 C7 #14 2 C8 #15 1 H1 #16 5 H2 #17 5 H3 #18 5 H4 #19 5 H5 #20 5 H6 #21 5 H7 #22 5 H8 #23 5 # symb O1 #1 O=CN O2 #2 O=CN O3 #3 O=CN N1 #4 NC=O N2 #5 N=C N3 #6 NC=O N4 #7 NC=O C1 #8 CGD C2 #9 C=C C3 #10 CONN C4 #11 C=ON C5 #12 CR C6 #13 CONN C7 #14 C=C C8 #15 CR H1 #16 HC H2 #17 HC H3 #18 HC H4 #19 HC H5 #20 HC H6 #21 HC H7 #22 HC H8 #23 HC # char O1 #1 -0.570 O2 #2 -0.570 O3 #3 -0.570 N1 #4 -0.229 N2 #5 -0.661 N3 #6 -0.420 N4 #7 -0.420 C1 #8 0.570 C2 #9 -0.136 C3 #10 0.690 C4 #11 0.616 C5 #12 0.300 C6 #13 0.841 C7 #14 -0.041 C8 #15 0.300 H1 #16 0.150 H2 #17 0.150 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 # fchar O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 N1 #4 0.000 N2 #5 0.000 N3 #6 0.000 N4 #7 0.000 C1 #8 0.000 C2 #9 0.000 C3 #10 0.000 C4 #11 0.000 C5 #12 0.000 C6 #13 0.000 C7 #14 0.000 C8 #15 0.000 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 model SAFFOU RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 10 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty S1 #1 44 N1 #2 66 C1 #3 64 C2 #4 63 C3 #5 63 C1B #6 64 N1B #7 66 C2B #8 63 C3B #9 63 S1B #10 44 H1 #11 5 H2 #12 5 H3 #13 5 H4 #14 5 # symb S1 #1 STHI N1 #2 N5B C1 #3 C5B C2 #4 C5A C3 #5 C5A C1B #6 C5B N1B #7 N5B C2B #8 C5A C3B #9 C5A S1B #10 STHI H1 #11 HC H2 #12 HC H3 #13 HC H4 #14 HC # char S1 #1 -0.080 N1 #2 -0.565 C1 #3 0.227 C2 #4 -0.110 C3 #5 0.228 C1B #6 0.227 N1B #7 -0.565 C2B #8 -0.110 C3B #9 0.228 S1B #10 -0.080 H1 #11 0.150 H2 #12 0.150 H3 #13 0.150 H4 #14 0.150 # fchar S1 #1 0.000 N1 #2 0.000 C1 #3 0.000 C2 #4 0.000 C3 #5 0.000 C1B #6 0.000 N1B #7 0.000 C2B #8 0.000 C3B #9 0.000 S1B #10 0.000 H1 #11 0.000 H2 #12 0.000 H3 #13 0.000 H4 #14 0.000 model SAFFUA RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS PI PAIR ON O OR S 2 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty S1 #1 44 S2 #2 44 N1 #3 66 N2 #4 66 C1 #5 63 C2 #6 63 C3 #7 64 C4 #8 63 C5 #9 63 C6 #10 64 H1 #11 5 H2 #12 5 H3 #13 5 H4 #14 5 # symb S1 #1 STHI S2 #2 STHI N1 #3 N5B N2 #4 N5B C1 #5 C5A C2 #6 C5A C3 #7 C5B C4 #8 C5A C5 #9 C5A C6 #10 C5B H1 #11 HC H2 #12 HC H3 #13 HC H4 #14 HC # char S1 #1 -0.080 S2 #2 -0.080 N1 #3 -0.565 N2 #4 -0.565 C1 #5 0.378 C2 #6 -0.110 C3 #7 0.077 C4 #8 0.378 C5 #9 -0.110 C6 #10 0.077 H1 #11 0.150 H2 #12 0.150 H3 #13 0.150 H4 #14 0.150 # fchar S1 #1 0.000 S2 #2 0.000 N1 #3 0.000 N2 #4 0.000 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 H1 #11 0.000 H2 #12 0.000 H3 #13 0.000 H4 #14 0.000 model SAFKAL # ty C1 #1 3 C2 #2 3 N1 #3 45 N2 #4 53 N3 #5 47 O1 #6 32 O2 #7 32 O3 #8 7 O4 #9 6 H1 #10 24 # symb C1 #1 C=N C2 #2 COO N1 #3 NO2 N2 #4 =N= N3 #5 NAZT O1 #6 O2N O2 #7 O2N O3 #8 O=CO O4 #9 OC=O H1 #10 HOCO # char C1 #1 0.178 C2 #2 0.720 N1 #3 0.875 N2 #4 0.357 N3 #5 -0.370 O1 #6 -0.520 O2 #7 -0.520 O3 #8 -0.570 O4 #9 -0.650 H1 #10 0.500 # fchar C1 #1 0.000 C2 #2 0.000 N1 #3 0.000 N2 #4 0.000 N3 #5 0.000 O1 #6 0.000 O2 #7 0.000 O3 #8 0.000 O4 #9 0.000 H1 #10 0.000 model SAHSOJ RING 1 HAS 2 SUBRINGS SUBRING 2 IS A 4-MEMBERED RING PI PAIR ON SP2-N 1 SUBRING 1 has 4 PI electrons # ty N1 #1 10 C1 #2 2 C2 #3 2 C3 #4 1 C4 #5 20 C5 #6 20 C6 #7 3 C7 #8 1 C8 #9 1 C9 #10 41 C10 #11 1 C11 #12 1 C12 #13 3 O1 #14 7 O2 #15 6 S1 #16 15 O3 #17 32 O4 #18 32 N2 #19 40 N3 #20 9 H1 #21 5 H2 #22 5 H3 #23 5 H4 #24 5 H5 #25 5 H6 #26 5 H7 #27 5 H8 #28 5 H9 #29 5 H10 #30 5 H11 #31 5 H12 #32 5 H13 #33 5 H14 #34 21 H15 #35 28 H16 #36 27 # symb N1 #1 NC=O C1 #2 C=C C2 #3 C=C C3 #4 CR C4 #5 CR4R C5 #6 CR4R C6 #7 C=ON C7 #8 CR C8 #9 CR C9 #10 CO2M C10 #11 CR C11 #12 CR C12 #13 C=N O1 #14 O=CN O2 #15 OR S1 #16 S O3 #17 O2CM O4 #18 O2CM N2 #19 NC=N N3 #20 N=C H1 #21 HC H2 #22 HC H3 #23 HC H4 #24 HC H5 #25 HC H6 #26 HC H7 #27 HC H8 #28 HC H9 #29 HC H10 #30 HC H11 #31 HC H12 #32 HC H13 #33 HC H14 #34 HOR H15 #35 HNCN H16 #36 HN=C # char N1 #1 -0.394 C1 #2 -0.141 C2 #3 -0.037 C3 #4 0.138 C4 #5 0.225 C5 #6 0.053 C6 #7 0.577 C7 #8 0.280 C8 #9 0.000 C9 #10 1.050 C10 #11 0.230 C11 #12 0.369 C12 #13 0.440 O1 #14 -0.570 O2 #15 -0.680 S1 #16 -0.331 O3 #17 -0.900 O4 #18 -0.900 N2 #19 -0.819 N3 #20 -0.850 H1 #21 0.000 H2 #22 0.000 H3 #23 0.000 H4 #24 0.000 H5 #25 0.000 H6 #26 0.000 H7 #27 0.000 H8 #28 0.000 H9 #29 0.000 H10 #30 0.000 H11 #31 0.000 H12 #32 0.000 H13 #33 0.060 H14 #34 0.400 H15 #35 0.400 H16 #36 0.400 # fchar N1 #1 0.000 C1 #2 0.000 C2 #3 0.000 C3 #4 0.000 C4 #5 0.000 C5 #6 0.000 C6 #7 0.000 C7 #8 0.000 C8 #9 0.000 C9 #10 0.000 C10 #11 0.000 C11 #12 0.000 C12 #13 0.000 O1 #14 0.000 O2 #15 0.000 S1 #16 0.000 O3 #17 -0.500 O4 #18 -0.500 N2 #19 0.000 N3 #20 0.000 H1 #21 0.000 H2 #22 0.000 H3 #23 0.000 H4 #24 0.000 H5 #25 0.000 H6 #26 0.000 H7 #27 0.000 H8 #28 0.000 H9 #29 0.000 H10 #30 0.000 H11 #31 0.000 H12 #32 0.000 H13 #33 0.000 H14 #34 0.000 H15 #35 0.000 H16 #36 0.000 model SAHSUP RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty C1 #1 37 C2 #2 37 C3 #3 37 C4 #4 37 C5 #5 37 C6 #6 37 C7 #7 41 O1 #8 32 O2 #9 32 S1 #10 15 C8 #11 1 C9 #12 1 C10 #13 57 N1 #14 55 N2 #15 55 H1 #16 5 H2 #17 5 H3 #18 5 H4 #19 5 H5 #20 5 H6 #21 5 H7 #22 5 H8 #23 5 H9 #24 5 H10 #25 36 H11 #26 36 H12 #27 36 # symb C1 #1 CB C2 #2 CB C3 #3 CB C4 #4 CB C5 #5 CB C6 #6 CB C7 #7 CO2M O1 #8 O2CM O2 #9 O2CM S1 #10 S C8 #11 CR C9 #12 CR C10 #13 CNN+ N1 #14 NCN+ N2 #15 NCN+ H1 #16 HC H2 #17 HC H3 #18 HC H4 #19 HC H5 #20 HC H6 #21 HC H7 #22 HC H8 #23 HC H9 #24 HC H10 #25 HNN+ H11 #26 HNN+ H12 #27 HNN+ # char C1 #1 -0.179 C2 #2 0.102 C3 #3 -0.150 C4 #4 -0.150 C5 #5 -0.150 C6 #6 -0.150 C7 #7 0.979 O1 #8 -0.900 O2 #9 -0.900 S1 #10 -0.332 C8 #11 0.230 C9 #12 0.489 C10 #13 0.559 N1 #14 -0.794 N2 #15 -0.754 H1 #16 0.150 H2 #17 0.150 H3 #18 0.150 H4 #19 0.150 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.150 H10 #25 0.450 H11 #26 0.450 H12 #27 0.450 # fchar C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 O1 #8 -0.500 O2 #9 -0.500 S1 #10 0.000 C8 #11 0.000 C9 #12 0.000 C10 #13 0.000 N1 #14 0.500 N2 #15 0.500 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000 H10 #25 0.000 H11 #26 0.000 H12 #27 0.000 model SAKGUG RING 1 HAS 5 SUBRINGS SUBRING 3 IS A 3-MEMBERED RING SUBRING 1 has 6 PI electrons SUBRING 2 has 2 PI electrons SUBRING 4 has 0 PI electrons SUBRING 5 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 5 IS AROMATIC # ty CL1 #1 12 CL2 #2 12 O1 #3 7 O2 #4 7 N1 #5 42 N2 #6 42 C1 #7 22 C2 #8 37 C3 #9 37 C4 #10 37 C5 #11 37 C6 #12 37 C7 #13 37 C8 #14 37 C9 #15 37 C10 #16 37 C11 #17 37 C12 #18 37 C13 #19 37 C14 #20 22 C15 #21 3 C16 #22 2 C17 #23 2 C18 #24 3 C19 #25 22 C20 #26 4 C21 #27 4 H1 #28 5 H2 #29 5 H3 #30 5 H4 #31 5 H5 #32 5 H6 #33 5 H7 #34 5 H8 #35 5 # symb CL1 #1 CL CL2 #2 CL O1 #3 O=CR O2 #4 O=CR N1 #5 NSP N2 #6 NSP C1 #7 CR3R C2 #8 CB C3 #9 CB C4 #10 CB C5 #11 CB C6 #12 CB C7 #13 CB C8 #14 CB C9 #15 CB C10 #16 CB C11 #17 CB C12 #18 CB C13 #19 CB C14 #20 CR3R C15 #21 C=OR C16 #22 C=C C17 #23 C=C C18 #24 C=OR C19 #25 CR3R C20 #26 CSP C21 #27 CSP H1 #28 HC H2 #29 HC H3 #30 HC H4 #31 HC H5 #32 HC H6 #33 HC H7 #34 HC H8 #35 HC # char CL1 #1 -0.140 CL2 #2 -0.140 O1 #3 -0.570 O2 #4 -0.570 N1 #5 -0.557 N2 #6 -0.557 C1 #7 0.064 C2 #8 -0.032 C3 #9 -0.150 C4 #10 -0.150 C5 #11 -0.150 C6 #12 -0.150 C7 #13 0.000 C8 #14 0.000 C9 #15 -0.150 C10 #16 -0.150 C11 #17 -0.150 C12 #18 -0.150 C13 #19 -0.032 C14 #20 0.105 C15 #21 0.556 C16 #22 0.154 C17 #23 0.154 C18 #24 0.556 C19 #25 0.105 C20 #26 0.452 C21 #27 0.452 H1 #28 0.150 H2 #29 0.150 H3 #30 0.150 H4 #31 0.150 H5 #32 0.150 H6 #33 0.150 H7 #34 0.150 H8 #35 0.150 # fchar CL1 #1 0.000 CL2 #2 0.000 O1 #3 0.000 O2 #4 0.000 N1 #5 0.000 N2 #6 0.000 C1 #7 0.000 C2 #8 0.000 C3 #9 0.000 C4 #10 0.000 C5 #11 0.000 C6 #12 0.000 C7 #13 0.000 C8 #14 0.000 C9 #15 0.000 C10 #16 0.000 C11 #17 0.000 C12 #18 0.000 C13 #19 0.000 C14 #20 0.000 C15 #21 0.000 C16 #22 0.000 C17 #23 0.000 C18 #24 0.000 C19 #25 0.000 C20 #26 0.000 C21 #27 0.000 H1 #28 0.000 H2 #29 0.000 H3 #30 0.000 H4 #31 0.000 H5 #32 0.000 H6 #33 0.000 H7 #34 0.000 H8 #35 0.000 model SALVEG RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 5 SUBRING 1 has 2 PI electrons PI PAIR ON SP2-N 6 SUBRING 2 has 2 PI electrons # ty S1 #1 17 O1 #2 7 O2 #3 7 O3 #4 7 N1 #5 8 N2 #6 10 C1 #7 3 C2 #8 1 C3 #9 1 C4 #10 1 C5 #11 3 C6 #12 1 C7 #13 1 C8 #14 1 C9 #15 1 H1 #16 23 H2 #17 5 H3 #18 5 H4 #19 5 H5 #20 5 H6 #21 5 H7 #22 5 H8 #23 5 H9 #24 5 H10 #25 5 H11 #26 5 H12 #27 5 H13 #28 5 H14 #29 5 # symb S1 #1 S=O O1 #2 O=S O2 #3 O=CN O3 #4 O=CN N1 #5 NR N2 #6 NC=O C1 #7 C=ON C2 #8 CR C3 #9 CR C4 #10 CR C5 #11 C=ON C6 #12 CR C7 #13 CR C8 #14 CR C9 #15 CR H1 #16 HNR H2 #17 HC H3 #18 HC H4 #19 HC H5 #20 HC H6 #21 HC H7 #22 HC H8 #23 HC H9 #24 HC H10 #25 HC H11 #26 HC H12 #27 HC H13 #28 HC H14 #29 HC # char S1 #1 0.369 O1 #2 -0.500 O2 #3 -0.570 O3 #4 -0.570 N1 #5 -0.692 N2 #6 -0.420 C1 #7 0.569 C2 #8 0.061 C3 #9 0.270 C4 #10 0.255 C5 #11 0.569 C6 #12 0.300 C7 #13 0.000 C8 #14 0.000 C9 #15 0.000 H1 #16 0.360 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000 H10 #25 0.000 H11 #26 0.000 H12 #27 0.000 H13 #28 0.000 H14 #29 0.000 # fchar S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 O3 #4 0.000 N1 #5 0.000 N2 #6 0.000 C1 #7 0.000 C2 #8 0.000 C3 #9 0.000 C4 #10 0.000 C5 #11 0.000 C6 #12 0.000 C7 #13 0.000 C8 #14 0.000 C9 #15 0.000 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000 H10 #25 0.000 H11 #26 0.000 H12 #27 0.000 H13 #28 0.000 H14 #29 0.000 model SAMFUH RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty S1 #1 72 S2 #2 72 S3 #3 18 C1 #4 41 N1 #5 62 O1 #6 32 O2 #7 32 C2 #8 37 C3 #9 37 C4 #10 37 C5 #11 37 C6 #12 37 C7 #13 37 H1 #14 5 H2 #15 5 H3 #16 5 H4 #17 5 H5 #18 5 # symb S1 #1 S2CM S2 #2 S2CM S3 #3 SO2N C1 #4 CS2M N1 #5 NM O1 #6 O2S O2 #7 O2S C2 #8 CB C3 #9 CB C4 #10 CB C5 #11 CB C6 #12 CB C7 #13 CB H1 #14 HC H2 #15 HC H3 #16 HC H4 #17 HC H5 #18 HC # char S1 #1 -0.750 S2 #2 -0.750 S3 #3 0.849 C1 #4 0.427 N1 #5 -0.467 O1 #6 -0.650 O2 #7 -0.650 C2 #8 -0.009 C3 #9 -0.150 C4 #10 -0.150 C5 #11 -0.150 C6 #12 -0.150 C7 #13 -0.150 H1 #14 0.150 H2 #15 0.150 H3 #16 0.150 H4 #17 0.150 H5 #18 0.150 # fchar S1 #1 -0.500 S2 #2 -0.500 S3 #3 0.000 C1 #4 0.000 N1 #5 -1.000 O1 #6 0.000 O2 #7 0.000 C2 #8 0.000 C3 #9 0.000 C4 #10 0.000 C5 #11 0.000 C6 #12 0.000 C7 #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000 H4 #17 0.000 H5 #18 0.000 model SAMXUZ RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 4 PI PAIR ON SP2-N 5 SUBRING 1 has 4 PI electrons # ty P1 #1 25 S1 #2 72 S2 #3 16 N1 #4 10 N2 #5 10 N3 #6 8 C1 #7 3 C2 #8 2 C3 #9 1 C4 #10 1 C5 #11 2 C6 #12 1 C7 #13 1 C8 #14 1 C9 #15 1 H1 #16 5 H2 #17 5 H3 #18 5 H4 #19 5 H5 #20 5 H6 #21 5 H7 #22 5 H8 #23 5 H9 #24 5 H10 #25 5 H11 #26 5 H12 #27 5 H13 #28 5 H14 #29 5 H15 #30 5 H16 #31 5 H17 #32 5 H18 #33 5 # symb P1 #1 PTET S1 #2 S-P S2 #3 S=C N1 #4 NC=S N2 #5 NC=S N3 #6 NR C1 #7 C=SN C2 #8 C=C C3 #9 CR C4 #10 CR C5 #11 C=C C6 #12 CR C7 #13 CR C8 #14 CR C9 #15 CR H1 #16 HC H2 #17 HC H3 #18 HC H4 #19 HC H5 #20 HC H6 #21 HC H7 #22 HC H8 #23 HC H9 #24 HC H10 #25 HC H11 #26 HC H12 #27 HC H13 #28 HC H14 #29 HC H15 #30 HC H16 #31 HC H17 #32 HC H18 #33 HC # char P1 #1 1.348 S1 #2 -0.677 S2 #3 -0.380 N1 #4 -0.616 N2 #5 -0.469 N3 #6 -0.808 C1 #7 0.500 C2 #8 -0.038 C3 #9 0.300 C4 #10 0.300 C5 #11 -0.300 C6 #12 0.270 C7 #13 0.000 C8 #14 0.270 C9 #15 0.000 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 H7 #22 0.150 H8 #23 0.150 H9 #24 0.000 H10 #25 0.000 H11 #26 0.000 H12 #27 0.000 H13 #28 0.000 H14 #29 0.000 H15 #30 0.000 H16 #31 0.000 H17 #32 0.000 H18 #33 0.000 # fchar P1 #1 0.000 S1 #2 0.000 S2 #3 0.000 N1 #4 0.000 N2 #5 0.000 N3 #6 0.000 C1 #7 0.000 C2 #8 0.000 C3 #9 0.000 C4 #10 0.000 C5 #11 0.000 C6 #12 0.000 C7 #13 0.000 C8 #14 0.000 C9 #15 0.000 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000 H10 #25 0.000 H11 #26 0.000 H12 #27 0.000 H13 #28 0.000 H14 #29 0.000 H15 #30 0.000 H16 #31 0.000 H17 #32 0.000 H18 #33 0.000 model SANKEX10 RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 1 SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 7 SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS PI PAIR ON O OR S 17 SUBRING 1 has 2 PI electrons # ty N1 #1 39 N2 #2 65 C1 #3 64 C2 #4 3 C3 #5 2 C4 #6 2 N3 #7 40 C5 #8 63 C6 #9 64 O1 #10 7 C7 #11 1 C8 #12 1 C9 #13 1 C10 #14 1 C11 #15 1 O2 #16 6 O3 #17 6 O4 #18 6 H1 #19 5 H2 #20 5 H3 #21 5 H4 #22 28 H5 #23 5 H6 #24 5 H7 #25 5 H8 #26 5 H9 #27 5 H10 #28 5 H11 #29 5 H12 #30 21 H13 #31 21 # symb N1 #1 NPYL N2 #2 N5A C1 #3 C5B C2 #4 C=OR C3 #5 C=C C4 #6 C=C N3 #7 NC=C C5 #8 C5A C6 #9 C5B O1 #10 O=CR C7 #11 CR C8 #12 CR C9 #13 CR C10 #14 CR C11 #15 CR O2 #16 OR O3 #17 OR O4 #18 OR H1 #19 HC H2 #20 HC H3 #21 HC H4 #22 HNCC H5 #23 HC H6 #24 HC H7 #25 HC H8 #26 HC H9 #27 HC H10 #28 HC H11 #29 HC H12 #30 HOR H13 #31 HOR # char N1 #1 0.314 N2 #2 -0.707 C1 #3 0.139 C2 #4 0.642 C3 #5 -0.136 C4 #6 -0.050 N3 #7 -0.584 C5 #8 -0.068 C6 #9 -0.086 O1 #10 -0.570 C7 #11 0.536 C8 #12 0.000 C9 #13 0.280 C10 #14 0.280 C11 #15 0.280 O2 #16 -0.680 O3 #17 -0.560 O4 #18 -0.680 H1 #19 0.150 H2 #20 0.150 H3 #21 0.150 H4 #22 0.400 H5 #23 0.000 H6 #24 0.000 H7 #25 0.000 H8 #26 0.000 H9 #27 0.000 H10 #28 0.000 H11 #29 0.000 H12 #30 0.400 H13 #31 0.400 # fchar N1 #1 0.000 N2 #2 0.000 C1 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 N3 #7 0.000 C5 #8 0.000 C6 #9 0.000 O1 #10 0.000 C7 #11 0.000 C8 #12 0.000 C9 #13 0.000 C10 #14 0.000 C11 #15 0.000 O2 #16 0.000 O3 #17 0.000 O4 #18 0.000 H1 #19 0.000 H2 #20 0.000 H3 #21 0.000 H4 #22 0.000 H5 #23 0.000 H6 #24 0.000 H7 #25 0.000 H8 #26 0.000 H9 #27 0.000 H10 #28 0.000 H11 #29 0.000 H12 #30 0.000 H13 #31 0.000 model SAVDOI RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 4 PI PAIR ON O OR S 24 SUBRING 1 has 4 PI electrons # ty S1 #1 17 O1 #2 7 C1 #3 1 O2 #4 6 C2 #5 1 C3 #6 1 C4 #7 1 C5 #8 1 C6 #9 1 C7 #10 1 H1 #11 5 H2 #12 5 H3 #13 5 H4 #14 5 H5 #15 5 H6 #16 5 H7 #17 5 H8 #18 5 H9 #19 5 H10 #20 5 H11 #21 5 H12 #22 5 H13 #23 5 O2G #24 6 C2G #25 1 H3G #26 5 C3G #27 1 H2G #28 5 C5G #29 1 C6G #30 1 C7G #31 1 H11G #32 5 H12G #33 5 H13G #34 5 H8G #35 5 H9G #36 5 H10G #37 5 H5G #38 5 H6G #39 5 H7G #40 5 # symb S1 #1 S=O O1 #2 O=S C1 #3 CR O2 #4 OS=O C2 #5 CR C3 #6 CR C4 #7 CR C5 #8 CR C6 #9 CR C7 #10 CR H1 #11 HC H2 #12 HC H3 #13 HC H4 #14 HC H5 #15 HC H6 #16 HC H7 #17 HC H8 #18 HC H9 #19 HC H10 #20 HC H11 #21 HC H12 #22 HC H13 #23 HC O2G #24 OS=O C2G #25 CR H3G #26 HC C3G #27 CR H2G #28 HC C5G #29 CR C6G #30 CR C7G #31 CR H11G #32 HC H12G #33 HC H13G #34 HC H8G #35 HC H9G #36 HC H10G #37 HC H5G #38 HC H6G #39 HC H7G #40 HC # char S1 #1 0.604 O1 #2 -0.500 C1 #3 0.000 O2 #4 -0.332 C2 #5 0.280 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 C7 #10 0.000 H1 #11 0.000 H2 #12 0.000 H3 #13 0.000 H4 #14 0.000 H5 #15 0.000 H6 #16 0.000 H7 #17 0.000 H8 #18 0.000 H9 #19 0.000 H10 #20 0.000 H11 #21 0.000 H12 #22 0.000 H13 #23 0.000 O2G #24 -0.332 C2G #25 0.280 H3G #26 0.000 C3G #27 0.000 H2G #28 0.000 C5G #29 0.000 C6G #30 0.000 C7G #31 0.000 H11G #32 0.000 H12G #33 0.000 H13G #34 0.000 H8G #35 0.000 H9G #36 0.000 H10G #37 0.000 H5G #38 0.000 H6G #39 0.000 H7G #40 0.000 # fchar S1 #1 0.000 O1 #2 0.000 C1 #3 0.000 O2 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 C7 #10 0.000 H1 #11 0.000 H2 #12 0.000 H3 #13 0.000 H4 #14 0.000 H5 #15 0.000 H6 #16 0.000 H7 #17 0.000 H8 #18 0.000 H9 #19 0.000 H10 #20 0.000 H11 #21 0.000 H12 #22 0.000 H13 #23 0.000 O2G #24 0.000 C2G #25 0.000 H3G #26 0.000 C3G #27 0.000 H2G #28 0.000 C5G #29 0.000 C6G #30 0.000 C7G #31 0.000 H11G #32 0.000 H12G #33 0.000 H13G #34 0.000 H8G #35 0.000 H9G #36 0.000 H10G #37 0.000 H5G #38 0.000 H6G #39 0.000 H7G #40 0.000 model SAWKEG10 RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 1 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty N1 #1 39 N2 #2 65 C1 #3 64 C2 #4 64 C3 #5 63 N3 #6 8 C4 #7 37 C5 #8 37 C6 #9 37 C7 #10 37 C8 #11 37 C9 #12 37 H1 #13 5 H2 #14 5 H3 #15 23 H4 #16 23 H5 #17 5 H6 #18 5 H7 #19 5 H8 #20 5 H9 #21 5 # symb N1 #1 NPYL N2 #2 N5A C1 #3 C5B C2 #4 C5B C3 #5 C5A N3 #6 NR C4 #7 CB C5 #8 CB C6 #9 CB C7 #10 CB C8 #11 CB C9 #12 CB H1 #13 HC H2 #14 HC H3 #15 HNR H4 #16 HNR H5 #17 HC H6 #18 HC H7 #19 HC H8 #20 HC H9 #21 HC # char N1 #1 0.719 N2 #2 -0.707 C1 #3 0.235 C2 #4 -0.150 C3 #5 -0.302 N3 #6 -0.869 C4 #7 0.054 C5 #8 -0.150 C6 #9 -0.150 C7 #10 -0.150 C8 #11 -0.150 C9 #12 -0.150 H1 #13 0.150 H2 #14 0.150 H3 #15 0.360 H4 #16 0.360 H5 #17 0.150 H6 #18 0.150 H7 #19 0.150 H8 #20 0.150 H9 #21 0.150 # fchar N1 #1 0.000 N2 #2 0.000 C1 #3 0.000 C2 #4 0.000 C3 #5 0.000 N3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 C9 #12 0.000 H1 #13 0.000 H2 #14 0.000 H3 #15 0.000 H4 #16 0.000 H5 #17 0.000 H6 #18 0.000 H7 #19 0.000 H8 #20 0.000 H9 #21 0.000 model SEBPEU01 RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 1 SUBRING 1 has 4 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty N1 #1 55 C1 #2 57 N2 #3 55 C2 #4 1 C3 #5 1 C4 #6 1 C5 #7 37 C6 #8 37 C7 #9 37 C8 #10 37 C9 #11 37 C10 #12 37 H1 #13 36 H2 #14 36 H3 #15 5 H4 #16 5 H5 #17 5 H6 #18 5 H7 #19 5 H8 #20 5 H9 #21 5 H10 #22 5 H11 #23 5 H12 #24 5 H13 #25 5 # symb N1 #1 NCN+ C1 #2 CNN+ N2 #3 NCN+ C2 #4 CR C3 #5 CR C4 #6 CR C5 #7 CB C6 #8 CB C7 #9 CB C8 #10 CB C9 #11 CB C10 #12 CB H1 #13 HNN+ H2 #14 HNN+ H3 #15 HC H4 #16 HC H5 #17 HC H6 #18 HC H7 #19 HC H8 #20 HC H9 #21 HC H10 #22 HC H11 #23 HC H12 #24 HC H13 #25 HC # char N1 #1 -0.794 C1 #2 0.604 N2 #3 -0.794 C2 #4 0.489 C3 #5 0.489 C4 #6 0.248 C5 #7 -0.143 C6 #8 -0.150 C7 #9 -0.150 C8 #10 -0.150 C9 #11 -0.150 C10 #12 -0.150 H1 #13 0.450 H2 #14 0.450 H3 #15 0.000 H4 #16 0.000 H5 #17 0.000 H6 #18 0.000 H7 #19 0.000 H8 #20 0.000 H9 #21 0.150 H10 #22 0.150 H11 #23 0.150 H12 #24 0.150 H13 #25 0.150 # fchar N1 #1 0.500 C1 #2 0.000 N2 #3 0.500 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000 C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 C10 #12 0.000 H1 #13 0.000 H2 #14 0.000 H3 #15 0.000 H4 #16 0.000 H5 #17 0.000 H6 #18 0.000 H7 #19 0.000 H8 #20 0.000 H9 #21 0.000 H10 #22 0.000 H11 #23 0.000 H12 #24 0.000 H13 #25 0.000 model SECDAF RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 4 SUBRING 1 has 4 PI electrons SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty S1 #1 18 O1 #2 32 O2 #3 32 N1 #4 43 C1 #5 1 C2 #6 2 C3 #7 2 C4 #8 37 O3 #9 35 C5 #10 37 C6 #11 37 C7 #12 37 C8 #13 37 C9 #14 37 C10 #15 3 O4 #16 7 N2 #17 10 C11 #18 37 N3 #19 38 C12 #20 37 C13 #21 37 C14 #22 37 C15 #23 37 H1 #24 5 H2 #25 5 H3 #26 5 H4 #27 5 H5 #28 5 H6 #29 5 H7 #30 5 H8 #31 28 H9 #32 5 H10 #33 5 H11 #34 5 H12 #35 5 # symb S1 #1 SO2N O1 #2 O2S O2 #3 O2S N1 #4 NSO2 C1 #5 CR C2 #6 C=C C3 #7 C=C C4 #8 CB O3 #9 OM2 C5 #10 CB C6 #11 CB C7 #12 CB C8 #13 CB C9 #14 CB C10 #15 C=ON O4 #16 O=CN N2 #17 NC=O C11 #18 CB N3 #19 NPYD C12 #20 CB C13 #21 CB C14 #22 CB C15 #23 CB H1 #24 HC H2 #25 HC H3 #26 HC H4 #27 HC H5 #28 HC H6 #29 HC H7 #30 HC H8 #31 HNCO H9 #32 HC H10 #33 HC H11 #34 HC H12 #35 HC # char S1 #1 1.447 O1 #2 -0.650 O2 #3 -0.650 N1 #4 -0.685 C1 #5 0.356 C2 #6 0.205 C3 #7 -0.178 C4 #8 0.028 O3 #9 -0.850 C5 #10 -0.150 C6 #11 -0.150 C7 #12 -0.150 C8 #13 -0.150 C9 #14 -0.009 C10 #15 0.616 O4 #16 -0.570 N2 #17 -0.547 C11 #18 0.427 N3 #19 -0.620 C12 #20 0.160 C13 #21 -0.150 C14 #22 -0.150 C15 #23 -0.150 H1 #24 0.000 H2 #25 0.000 H3 #26 0.000 H4 #27 0.150 H5 #28 0.150 H6 #29 0.150 H7 #30 0.150 H8 #31 0.370 H9 #32 0.150 H10 #33 0.150 H11 #34 0.150 H12 #35 0.150 # fchar S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 N1 #4 0.000 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 O3 #9 -1.000 C5 #10 0.000 C6 #11 0.000 C7 #12 0.000 C8 #13 0.000 C9 #14 0.000 C10 #15 0.000 O4 #16 0.000 N2 #17 0.000 C11 #18 0.000 N3 #19 0.000 C12 #20 0.000 C13 #21 0.000 C14 #22 0.000 C15 #23 0.000 H1 #24 0.000 H2 #25 0.000 H3 #26 0.000 H4 #27 0.000 H5 #28 0.000 H6 #29 0.000 H7 #30 0.000 H8 #31 0.000 H9 #32 0.000 H10 #33 0.000 H11 #34 0.000 H12 #35 0.000 model SEFRAW RING 1 HAS 3 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 5 SUBRING 2 has 6 PI electrons SUBRING 3 has 2 PI electrons SUBRING 1 IS AROMATIC # ty S1 #1 44 C1 #2 63 N1 #3 9 C2 #4 3 N2 #5 10 C3 #6 3 C4 #7 64 C5 #8 64 C6 #9 1 C7 #10 1 C8 #11 1 C9 #12 1 C10 #13 63 O1 #14 7 H1 #15 5 H2 #16 28 H3 #17 5 H4 #18 5 H9 #19 5 H10 #20 5 H5 #21 5 H6 #22 5 H7 #23 5 H8 #24 5 # symb S1 #1 STHI C1 #2 C5A N1 #3 N=C C2 #4 C=N N2 #5 NC=O C3 #6 C=ON C4 #7 C5B C5 #8 C5B C6 #9 CR C7 #10 CR C8 #11 CR C9 #12 CR C10 #13 C5A O1 #14 O=CN H1 #15 HC H2 #16 HNCO H3 #17 HC H4 #18 HC H9 #19 HC H10 #20 HC H5 #21 HC H6 #22 HC H7 #23 HC H8 #24 HC # char S1 #1 -0.080 C1 #2 0.166 N1 #3 -0.576 C2 #4 0.450 N2 #5 -0.490 C3 #6 0.716 C4 #7 -0.086 C5 #8 -0.181 C6 #9 0.181 C7 #10 0.000 C8 #11 0.000 C9 #12 0.180 C10 #13 -0.140 O1 #14 -0.570 H1 #15 0.060 H2 #16 0.370 H3 #17 0.000 H4 #18 0.000 H9 #19 0.000 H10 #20 0.000 H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 # fchar S1 #1 0.000 C1 #2 0.000 N1 #3 0.000 C2 #4 0.000 N2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 C9 #12 0.000 C10 #13 0.000 O1 #14 0.000 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H9 #19 0.000 H10 #20 0.000 H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 model SEFYIL # ty S1 #1 72 S2 #2 16 P1 #3 25 O1 #4 6 O2 #5 6 N1 #6 10 C1 #7 3 C2 #8 1 C3 #9 1 C4 #10 1 C5 #11 1 C6 #12 1 C7 #13 1 C8 #14 1 H1 #15 28 H2 #16 5 H3 #17 5 H4 #18 5 H5 #19 5 H6 #20 5 H7 #21 5 H8 #22 5 H9 #23 5 H10 #24 5 H11 #25 5 H12 #26 5 H13 #27 5 H14 #28 5 H15 #29 5 H16 #30 5 H17 #31 5 H18 #32 5 # symb S1 #1 S-P S2 #2 S=C P1 #3 PO2 O1 #4 OPO O2 #5 OPO N1 #6 NC=S C1 #7 C=SN C2 #8 CR C3 #9 CR C4 #10 CR C5 #11 CR C6 #12 CR C7 #13 CR C8 #14 CR H1 #15 HNCS H2 #16 HC H3 #17 HC H4 #18 HC H5 #19 HC H6 #20 HC H7 #21 HC H8 #22 HC H9 #23 HC H10 #24 HC H11 #25 HC H12 #26 HC H13 #27 HC H14 #28 HC H15 #29 HC H16 #30 HC H17 #31 HC H18 #32 HC # char S1 #1 -0.677 S2 #2 -0.380 P1 #3 1.476 O1 #4 -0.551 O2 #5 -0.551 N1 #6 -0.686 C1 #7 0.379 C2 #8 0.061 C3 #9 0.280 C4 #10 0.000 C5 #11 0.000 C6 #12 0.280 C7 #13 0.000 C8 #14 0.000 H1 #15 0.370 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 H9 #23 0.000 H10 #24 0.000 H11 #25 0.000 H12 #26 0.000 H13 #27 0.000 H14 #28 0.000 H15 #29 0.000 H16 #30 0.000 H17 #31 0.000 H18 #32 0.000 # fchar S1 #1 0.000 S2 #2 0.000 P1 #3 0.000 O1 #4 0.000 O2 #5 0.000 N1 #6 0.000 C1 #7 0.000 C2 #8 0.000 C3 #9 0.000 C4 #10 0.000 C5 #11 0.000 C6 #12 0.000 C7 #13 0.000 C8 #14 0.000 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 H9 #23 0.000 H10 #24 0.000 H11 #25 0.000 H12 #26 0.000 H13 #27 0.000 H14 #28 0.000 H15 #29 0.000 H16 #30 0.000 H17 #31 0.000 H18 #32 0.000 model SEGFIT RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty S1 #1 16 O1 #2 32 O2 #3 32 N1 #4 9 N2 #5 10 N3 #6 10 C1 #7 3 C2 #8 3 C3 #9 41 C4 #10 37 C5 #11 37 C6 #12 37 C7 #13 37 C8 #14 37 C9 #15 37 H1 #16 28 H2 #17 28 H3 #18 28 H4 #19 5 H5 #20 5 H6 #21 5 H7 #22 5 H8 #23 5 # symb S1 #1 S=C O1 #2 O2CM O2 #3 O2CM N1 #4 N=C N2 #5 NC=S N3 #6 NC=S C1 #7 C=SN C2 #8 C=N C3 #9 CO2M C4 #10 CB C5 #11 CB C6 #12 CB C7 #13 CB C8 #14 CB C9 #15 CB H1 #16 HNCS H2 #17 HNCS H3 #18 HNCS H4 #19 HC H5 #20 HC H6 #21 HC H7 #22 HC H8 #23 HC # char S1 #1 -0.380 O1 #2 -0.900 O2 #3 -0.900 N1 #4 -0.512 N2 #5 -0.368 N3 #6 -0.800 C1 #7 0.500 C2 #8 0.217 C3 #9 0.947 C4 #10 0.086 C5 #11 -0.150 C6 #12 -0.150 C7 #13 -0.150 C8 #14 -0.150 C9 #15 -0.150 H1 #16 0.370 H2 #17 0.370 H3 #18 0.370 H4 #19 0.150 H5 #20 0.150 H6 #21 0.150 H7 #22 0.150 H8 #23 0.150 # fchar S1 #1 0.000 O1 #2 -0.500 O2 #3 -0.500 N1 #4 0.000 N2 #5 0.000 N3 #6 0.000 C1 #7 0.000 C2 #8 0.000 C3 #9 0.000 C4 #10 0.000 C5 #11 0.000 C6 #12 0.000 C7 #13 0.000 C8 #14 0.000 C9 #15 0.000 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 model SEGJAP RING 1 HAS 3 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 3 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 3 IS AROMATIC # ty SI1 #1 19 CL1 #2 12 CL2 #3 12 O1 #4 6 O2 #5 6 C1 #6 37 C2 #7 37 C3 #8 37 C4 #9 37 C5 #10 37 C6 #11 37 H1 #12 5 H2 #13 5 H3 #14 5 H4 #15 5 C6B #16 37 C1B #17 37 C5B #18 37 O2B #19 6 O1B #20 6 C2B #21 37 C4B #22 37 H4B #23 5 SI1B #24 19 C3B #25 37 H1B #26 5 H3B #27 5 CL1B #28 12 CL2B #29 12 H2B #30 5 # symb SI1 #1 SI CL1 #2 CL CL2 #3 CL O1 #4 OC=C O2 #5 OC=C C1 #6 CB C2 #7 CB C3 #8 CB C4 #9 CB C5 #10 CB C6 #11 CB H1 #12 HC H2 #13 HC H3 #14 HC H4 #15 HC C6B #16 CB C1B #17 CB C5B #18 CB O2B #19 OC=C O1B #20 OC=C C2B #21 CB C4B #22 CB H4B #23 HC SI1B #24 SI C3B #25 CB H1B #26 HC H3B #27 HC CL1B #28 CL CL2B #29 CL H2B #30 HC # char SI1 #1 1.335 CL1 #2 -0.370 CL2 #3 -0.370 O1 #4 -0.380 O2 #5 -0.380 C1 #6 0.083 C2 #7 -0.150 C3 #8 -0.150 C4 #9 -0.150 C5 #10 -0.150 C6 #11 0.083 H1 #12 0.150 H2 #13 0.150 H3 #14 0.150 H4 #15 0.150 C6B #16 0.083 C1B #17 0.083 C5B #18 -0.150 O2B #19 -0.380 O1B #20 -0.380 C2B #21 -0.150 C4B #22 -0.150 H4B #23 0.150 SI1B #24 1.335 C3B #25 -0.150 H1B #26 0.150 H3B #27 0.150 CL1B #28 -0.370 CL2B #29 -0.370 H2B #30 0.150 # fchar SI1 #1 0.000 CL1 #2 0.000 CL2 #3 0.000 O1 #4 0.000 O2 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000 C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 H1 #12 0.000 H2 #13 0.000 H3 #14 0.000 H4 #15 0.000 C6B #16 0.000 C1B #17 0.000 C5B #18 0.000 O2B #19 0.000 O1B #20 0.000 C2B #21 0.000 C4B #22 0.000 H4B #23 0.000 SI1B #24 0.000 C3B #25 0.000 H1B #26 0.000 H3B #27 0.000 CL1B #28 0.000 CL2B #29 0.000 H2B #30 0.000 model SEGLAR RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty S1 #1 18 O1 #2 32 O2 #3 32 N1 #4 43 N2 #5 8 C1 #6 37 C2 #7 37 C3 #8 37 C4 #9 37 C5 #10 37 C6 #11 37 H1 #12 28 H2 #13 23 H4 #14 5 H5 #15 5 H6 #16 5 H7 #17 5 H8 #18 5 H3 #19 23 # symb S1 #1 SO2N O1 #2 O2S O2 #3 O2S N1 #4 NSO2 N2 #5 NR C1 #6 CB C2 #7 CB C3 #8 CB C4 #9 CB C5 #10 CB C6 #11 CB H1 #12 HNSO H2 #13 HNR H4 #14 HC H5 #15 HC H6 #16 HC H7 #17 HC H8 #18 HC H3 #19 HNR # char S1 #1 1.447 O1 #2 -0.650 O2 #3 -0.650 N1 #4 -0.631 N2 #5 -0.647 C1 #6 -0.009 C2 #7 -0.150 C3 #8 -0.150 C4 #9 -0.150 C5 #10 -0.150 C6 #11 -0.150 H1 #12 0.420 H2 #13 0.360 H4 #14 0.150 H5 #15 0.150 H6 #16 0.150 H7 #17 0.150 H8 #18 0.150 H3 #19 0.360 # fchar S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 N1 #4 0.000 N2 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000 C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 H1 #12 0.000 H2 #13 0.000 H4 #14 0.000 H5 #15 0.000 H6 #16 0.000 H7 #17 0.000 H8 #18 0.000 H3 #19 0.000 model SEGNEX # ty S1 #1 16 O1 #2 32 O2 #3 32 O3 #4 6 O4 #5 7 N1 #6 10 N2 #7 9 N3 #8 10 C1 #9 3 C2 #10 3 C3 #11 41 C4 #12 3 H1 #13 28 H2 #14 28 H3 #15 28 H4 #16 24 # symb S1 #1 S=C O1 #2 O2CM O2 #3 O2CM O3 #4 OC=O O4 #5 O=CO N1 #6 NC=S N2 #7 N=C N3 #8 NC=S C1 #9 C=SN C2 #10 C=N C3 #11 CO2M C4 #12 COO H1 #13 HNCS H2 #14 HNCS H3 #15 HNCS H4 #16 HOCO # char S1 #1 -0.380 O1 #2 -0.900 O2 #3 -0.900 O3 #4 -0.650 O4 #5 -0.570 N1 #6 -0.368 N2 #7 -0.512 N3 #8 -0.800 C1 #9 0.500 C2 #10 0.303 C3 #11 0.947 C4 #12 0.720 H1 #13 0.370 H2 #14 0.370 H3 #15 0.370 H4 #16 0.500 # fchar S1 #1 0.000 O1 #2 -0.500 O2 #3 -0.500 O3 #4 0.000 O4 #5 0.000 N1 #6 0.000 N2 #7 0.000 N3 #8 0.000 C1 #9 0.000 C2 #10 0.000 C3 #11 0.000 C4 #12 0.000 H1 #13 0.000 H2 #14 0.000 H3 #15 0.000 H4 #16 0.000 model SEGWEG RING 1 HAS 2 SUBRINGS SUBRING 1 IS A 4-MEMBERED RING SUBRING 2 IS A 4-MEMBERED RING # ty I1 #1 14 CL1 #2 12 CL2 #3 12 C1 #4 20 C2 #5 20 C3 #6 20 C4 #7 20 C5 #8 1 H1 #9 5 H2 #10 5 H3 #11 5 C4B #12 20 H1B #13 5 CL2B #14 12 H2B #15 5 H3B #16 5 # symb I1 #1 I CL1 #2 CL CL2 #3 CL C1 #4 CR4R C2 #5 CR4R C3 #6 CR4R C4 #7 CR4R C5 #8 CR H1 #9 HC H2 #10 HC H3 #11 HC C4B #12 CR4R H1B #13 HC CL2B #14 CL H2B #15 HC H3B #16 HC # char I1 #1 -0.189 CL1 #2 -0.290 CL2 #3 -0.290 C1 #4 0.000 C2 #5 0.000 C3 #6 0.189 C4 #7 0.000 C5 #8 0.870 H1 #9 0.000 H2 #10 0.000 H3 #11 0.000 C4B #12 0.000 H1B #13 0.000 CL2B #14 -0.290 H2B #15 0.000 H3B #16 0.000 # fchar I1 #1 0.000 CL1 #2 0.000 CL2 #3 0.000 C1 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 H1 #9 0.000 H2 #10 0.000 H3 #11 0.000 C4B #12 0.000 H1B #13 0.000 CL2B #14 0.000 H2B #15 0.000 H3B #16 0.000 model SEHBEM RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty O1 #1 6 O2 #2 32 N1 #3 68 C1 #4 37 C2 #5 37 C3 #6 37 C4 #7 37 C5 #8 37 C6 #9 37 C7 #10 1 C8 #11 1 C9 #12 1 C10 #13 1 C11 #14 1 H3 #15 29 H4 #16 5 H5 #17 5 H6 #18 5 H7 #19 5 H8 #20 5 H9 #21 5 H10 #22 5 H11 #23 5 H12 #24 5 H13 #25 5 H14 #26 5 H15 #27 5 H16 #28 5 H17 #29 5 H18 #30 5 H19 #31 5 # symb O1 #1 OC=C O2 #2 OXN N1 #3 N3OX C1 #4 CB C2 #5 CB C3 #6 CB C4 #7 CB C5 #8 CB C6 #9 CB C7 #10 CR C8 #11 CR C9 #12 CR C10 #13 CR C11 #14 CR H3 #15 HOCC H4 #16 HC H5 #17 HC H6 #18 HC H7 #19 HC H8 #20 HC H9 #21 HC H10 #22 HC H11 #23 HC H12 #24 HC H13 #25 HC H14 #26 HC H15 #27 HC H16 #28 HC H17 #29 HC H18 #30 HC H19 #31 HC # char O1 #1 -0.532 O2 #2 -0.750 N1 #3 -0.018 C1 #4 0.083 C2 #5 -0.143 C3 #6 -0.150 C4 #7 -0.143 C5 #8 -0.150 C6 #9 -0.143 C7 #10 0.399 C8 #11 0.256 C9 #12 0.256 C10 #13 0.143 C11 #14 0.143 H3 #15 0.450 H4 #16 0.150 H5 #17 0.150 H6 #18 0.000 H7 #19 0.000 H8 #20 0.000 H9 #21 0.000 H10 #22 0.000 H11 #23 0.000 H12 #24 0.000 H13 #25 0.000 H14 #26 0.000 H15 #27 0.000 H16 #28 0.000 H17 #29 0.000 H18 #30 0.000 H19 #31 0.000 # fchar O1 #1 0.000 O2 #2 0.000 N1 #3 0.000 C1 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 C9 #12 0.000 C10 #13 0.000 C11 #14 0.000 H3 #15 0.000 H4 #16 0.000 H5 #17 0.000 H6 #18 0.000 H7 #19 0.000 H8 #20 0.000 H9 #21 0.000 H10 #22 0.000 H11 #23 0.000 H12 #24 0.000 H13 #25 0.000 H14 #26 0.000 H15 #27 0.000 H16 #28 0.000 H17 #29 0.000 H18 #30 0.000 H19 #31 0.000 model SEJDAM RING 1 HAS 3 SUBRINGS SUBRING 1 IS A 4-MEMBERED RING SUBRING 2 IS A 3-MEMBERED RING SUBRING 3 IS A 3-MEMBERED RING RING 2 HAS 1 SUBRINGS PI PAIR ON O OR S 15 SUBRING 1 has 2 PI electrons # ty C1 #1 30 C2 #2 22 C3 #3 3 C4 #4 22 C5 #5 22 C6 #6 22 C7 #7 22 C8 #8 22 C9 #9 2 C10 #10 3 C11 #11 1 C12 #12 1 O1 #13 7 O2 #14 7 O3 #15 6 H1 #16 5 H2 #17 5 H3 #18 5 H4 #19 5 H5 #20 5 H6 #21 5 H7 #22 5 H8 #23 5 H10 #24 5 H11 #25 5 H12 #26 5 H9 #27 5 # symb C1 #1 CE4R C2 #2 CR3R C3 #3 C=OR C4 #4 CR3R C5 #5 CR3R C6 #6 CR3R C7 #7 CR3R C8 #8 CR3R C9 #9 C=C C10 #10 COO C11 #11 CR C12 #12 CR O1 #13 O=CR O2 #14 O=CO O3 #15 OC=O H1 #16 HC H2 #17 HC H3 #18 HC H4 #19 HC H5 #20 HC H6 #21 HC H7 #22 HC H8 #23 HC H10 #24 HC H11 #25 HC H12 #26 HC H9 #27 HC # char C1 #1 -0.173 C2 #2 0.071 C3 #3 0.570 C4 #4 0.071 C5 #5 -0.200 C6 #6 -0.200 C7 #7 -0.200 C8 #8 -0.200 C9 #9 -0.093 C10 #10 0.706 C11 #11 0.138 C12 #12 0.280 O1 #13 -0.570 O2 #14 -0.570 O3 #15 -0.430 H1 #16 0.100 H2 #17 0.100 H3 #18 0.100 H4 #19 0.100 H5 #20 0.100 H6 #21 0.100 H7 #22 0.100 H8 #23 0.100 H10 #24 0.000 H11 #25 0.000 H12 #26 0.000 H9 #27 0.000 # fchar C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 C10 #10 0.000 C11 #11 0.000 C12 #12 0.000 O1 #13 0.000 O2 #14 0.000 O3 #15 0.000 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H10 #24 0.000 H11 #25 0.000 H12 #26 0.000 H9 #27 0.000 model SEKKIC RING 1 HAS 1 SUBRINGS SUBRING 1 has 0 PI electrons # ty O1 #1 6 N1 #2 9 C1 #3 3 C2 #4 1 C3 #5 1 C4 #6 1 C5 #7 1 C6 #8 1 C7 #9 1 C8 #10 2 C9 #11 4 C10 #12 2 C11 #13 1 H1 #14 21 H2 #15 5 H3 #16 5 H4 #17 5 H5 #18 5 H6 #19 5 H7 #20 5 H8 #21 5 H9 #22 5 H10 #23 5 H11 #24 5 H12 #25 5 H13 #26 5 H14 #27 5 H15 #28 5 H16 #29 5 H17 #30 5 # symb O1 #1 -O- N1 #2 N=C C1 #3 C=N C2 #4 CR C3 #5 CR C4 #6 CR C5 #7 CR C6 #8 CR C7 #9 CR C8 #10 C=C C9 #11 =C= C10 #12 C=C C11 #13 CR H1 #14 HO H2 #15 HC H3 #16 HC H4 #17 HC H5 #18 HC H6 #19 HC H7 #20 HC H8 #21 HC H9 #22 HC H10 #23 HC H11 #24 HC H12 #25 HC H13 #26 HC H14 #27 HC H15 #28 HC H16 #29 HC H17 #30 HC # char O1 #1 -0.337 N1 #2 -0.513 C1 #3 0.328 C2 #4 0.199 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.061 C7 #9 0.000 C8 #10 -0.223 C9 #11 -0.130 C10 #12 -0.223 C11 #13 0.138 H1 #14 0.400 H2 #15 0.000 H3 #16 0.000 H4 #17 0.000 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000 H8 #21 0.000 H9 #22 0.000 H10 #23 0.000 H11 #24 0.000 H12 #25 0.000 H13 #26 0.150 H14 #27 0.150 H15 #28 0.000 H16 #29 0.000 H17 #30 0.000 # fchar O1 #1 0.000 N1 #2 0.000 C1 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000 C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 C10 #12 0.000 C11 #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000 H4 #17 0.000 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000 H8 #21 0.000 H9 #22 0.000 H10 #23 0.000 H11 #24 0.000 H12 #25 0.000 H13 #26 0.000 H14 #27 0.000 H15 #28 0.000 H16 #29 0.000 H17 #30 0.000 model SEKPED RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 2 SUBRING 1 has 6 PI electrons SUBRING 2 has 4 PI electrons SUBRING 1 IS AROMATIC EXOCYCLIC MULT BOND 4 3 EXOCYCLIC MULT BOND 9 1 SUBRING 2 ALSO RECOGNIZED AS AROMATIC # ty N1 #1 65 N2 #2 39 N3 #3 65 C1 #4 64 C2 #5 37 C3 #6 37 C4 #7 37 C5 #8 37 C6 #9 64 N4 #10 8 H1 #11 5 H2 #12 5 H3 #13 5 H4 #14 5 H5 #15 23 H6 #16 23 # symb N1 #1 N5A N2 #2 NPYL N3 #3 N5A C1 #4 C5B C2 #5 CB C3 #6 CB C4 #7 CB C5 #8 CB C6 #9 C5B N4 #10 NR H1 #11 HC H2 #12 HC H3 #13 HC H4 #14 HC H5 #15 HNR H6 #16 HNR # char N1 #1 -0.707 N2 #2 0.985 N3 #3 -0.707 C1 #4 0.289 C2 #5 -0.150 C3 #6 -0.150 C4 #7 -0.150 C5 #8 -0.150 C6 #9 0.289 N4 #10 -0.869 H1 #11 0.150 H2 #12 0.150 H3 #13 0.150 H4 #14 0.150 H5 #15 0.360 H6 #16 0.360 # fchar N1 #1 0.000 N2 #2 0.000 N3 #3 0.000 C1 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 N4 #10 0.000 H1 #11 0.000 H2 #12 0.000 H3 #13 0.000 H4 #14 0.000 H5 #15 0.000 H6 #16 0.000 model SEKPIH RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 1 SUBRING 1 has 4 PI electrons SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC EXOCYCLIC MULT BOND 4 5 EXOCYCLIC MULT BOND 9 8 SUBRING 1 ALSO RECOGNIZED AS AROMATIC # ty N1 #1 39 C1 #2 63 N2 #3 66 C2 #4 64 C3 #5 37 C4 #6 37 C5 #7 37 C6 #8 37 C7 #9 63 N3 #10 8 H1 #11 5 H2 #12 5 H3 #13 5 H4 #14 5 H5 #15 5 H6 #16 23 H7 #17 23 # symb N1 #1 NPYL C1 #2 C5A N2 #3 N5B C2 #4 C5B C3 #5 CB C4 #6 CB C5 #7 CB C6 #8 CB C7 #9 C5A N3 #10 NR H1 #11 HC H2 #12 HC H3 #13 HC H4 #14 HC H5 #15 HC H6 #16 HNR H7 #17 HNR # char N1 #1 0.452 C1 #2 0.037 N2 #3 -0.565 C2 #4 0.227 C3 #5 -0.150 C4 #6 -0.150 C5 #7 -0.150 C6 #8 -0.150 C7 #9 -0.152 N3 #10 -0.869 H1 #11 0.150 H2 #12 0.150 H3 #13 0.150 H4 #14 0.150 H5 #15 0.150 H6 #16 0.360 H7 #17 0.360 # fchar N1 #1 0.000 C1 #2 0.000 N2 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000 C7 #9 0.000 N3 #10 0.000 H1 #11 0.000 H2 #12 0.000 H3 #13 0.000 H4 #14 0.000 H5 #15 0.000 H6 #16 0.000 H7 #17 0.000 model SELFIY RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 3 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty SI1 #1 19 O1 #2 6 C1 #3 37 C2 #4 37 C3 #5 37 C4 #6 37 C5 #7 37 C6 #8 37 C7 #9 37 C8 #10 37 C9 #11 37 C10 #12 37 C11 #13 37 C12 #14 37 C13 #15 37 C14 #16 37 C15 #17 37 C16 #18 37 C17 #19 37 C18 #20 37 H1 #21 5 H2 #22 5 H3 #23 5 H4 #24 5 H5 #25 5 H6 #26 5 H7 #27 5 H8 #28 5 H9 #29 5 H10 #30 5 H11 #31 5 H12 #32 5 H13 #33 5 H14 #34 5 H15 #35 5 H23 #36 21 # symb SI1 #1 SI O1 #2 -O- C1 #3 CB C2 #4 CB C3 #5 CB C4 #6 CB C5 #7 CB C6 #8 CB C7 #9 CB C8 #10 CB C9 #11 CB C10 #12 CB C11 #13 CB C12 #14 CB C13 #15 CB C14 #16 CB C15 #17 CB C16 #18 CB C17 #19 CB C18 #20 CB H1 #21 HC H2 #22 HC H3 #23 HC H4 #24 HC H5 #25 HC H6 #26 HC H7 #27 HC H8 #28 HC H9 #29 HC H10 #30 HC H11 #31 HC H12 #32 HC H13 #33 HC H14 #34 HC H15 #35 HC H23 #36 HO # char SI1 #1 0.960 O1 #2 -0.697 C1 #3 -0.221 C2 #4 -0.150 C3 #5 -0.150 C4 #6 -0.150 C5 #7 -0.150 C6 #8 -0.150 C7 #9 -0.221 C8 #10 -0.150 C9 #11 -0.150 C10 #12 -0.150 C11 #13 -0.150 C12 #14 -0.150 C13 #15 -0.221 C14 #16 -0.150 C15 #17 -0.150 C16 #18 -0.150 C17 #19 -0.150 C18 #20 -0.150 H1 #21 0.150 H2 #22 0.150 H3 #23 0.150 H4 #24 0.150 H5 #25 0.150 H6 #26 0.150 H7 #27 0.150 H8 #28 0.150 H9 #29 0.150 H10 #30 0.150 H11 #31 0.150 H12 #32 0.150 H13 #33 0.150 H14 #34 0.150 H15 #35 0.150 H23 #36 0.400 # fchar SI1 #1 0.000 O1 #2 0.000 C1 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000 C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 C10 #12 0.000 C11 #13 0.000 C12 #14 0.000 C13 #15 0.000 C14 #16 0.000 C15 #17 0.000 C16 #18 0.000 C17 #19 0.000 C18 #20 0.000 H1 #21 0.000 H2 #22 0.000 H3 #23 0.000 H4 #24 0.000 H5 #25 0.000 H6 #26 0.000 H7 #27 0.000 H8 #28 0.000 H9 #29 0.000 H10 #30 0.000 H11 #31 0.000 H12 #32 0.000 H13 #33 0.000 H14 #34 0.000 H15 #35 0.000 H23 #36 0.000 model SEMDIX # ty S1 #1 73 F1 #2 11 O1 #3 32 O2 #4 32 N1 #5 34 C1 #6 1 C2 #7 1 C3 #8 1 C4 #9 1 C5 #10 1 C6 #11 1 C7 #12 1 H1 #13 5 H2 #14 5 H3 #15 5 H4 #16 5 H5 #17 5 H6 #18 5 H7 #19 5 H8 #20 5 H9 #21 5 H10 #22 5 H11 #23 5 H12 #24 5 H13 #25 5 H14 #26 5 H15 #27 5 H16 #28 5 # symb S1 #1 SO2M F1 #2 F O1 #3 O2S O2 #4 O2S N1 #5 NR+ C1 #6 CR C2 #7 CR C3 #8 CR C4 #9 CR C5 #10 CR C6 #11 CR C7 #12 CR H1 #13 HC H2 #14 HC H3 #15 HC H4 #16 HC H5 #17 HC H6 #18 HC H7 #19 HC H8 #20 HC H9 #21 HC H10 #22 HC H11 #23 HC H12 #24 HC H13 #25 HC H14 #26 HC H15 #27 HC H16 #28 HC # char S1 #1 0.112 F1 #2 -0.340 O1 #3 -0.600 O2 #4 -0.600 N1 #5 -1.012 C1 #6 0.931 C2 #7 0.503 C3 #8 0.000 C4 #9 0.503 C5 #10 0.000 C6 #11 0.503 C7 #12 0.000 H1 #13 0.000 H2 #14 0.000 H3 #15 0.000 H4 #16 0.000 H5 #17 0.000 H6 #18 0.000 H7 #19 0.000 H8 #20 0.000 H9 #21 0.000 H10 #22 0.000 H11 #23 0.000 H12 #24 0.000 H13 #25 0.000 H14 #26 0.000 H15 #27 0.000 H16 #28 0.000 # fchar S1 #1 0.000 F1 #2 0.000 O1 #3 -0.500 O2 #4 -0.500 N1 #5 1.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000 C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 C7 #12 0.000 H1 #13 0.000 H2 #14 0.000 H3 #15 0.000 H4 #16 0.000 H5 #17 0.000 H6 #18 0.000 H7 #19 0.000 H8 #20 0.000 H9 #21 0.000 H10 #22 0.000 H11 #23 0.000 H12 #24 0.000 H13 #25 0.000 H14 #26 0.000 H15 #27 0.000 H16 #28 0.000 model SEMXOX RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 3 PI PAIR ON SP2-N 6 SUBRING 1 has 6 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty O1 #1 6 O2 #2 7 N1 #3 40 N2 #4 9 N3 #5 9 N4 #6 40 N5 #7 42 C1 #8 37 C2 #9 37 C3 #10 37 C4 #11 37 C5 #12 37 C6 #13 37 C7 #14 2 C8 #15 2 C9 #16 3 C10 #17 1 C11 #18 4 H1 #19 5 H2 #20 5 H3 #21 5 H4 #22 5 H5 #23 5 H6 #24 28 H7 #25 5 H8 #26 5 H9 #27 5 # symb O1 #1 OC=O O2 #2 O=CO N1 #3 NC=C N2 #4 N=N N3 #5 N=N N4 #6 NC=C N5 #7 NSP C1 #8 CB C2 #9 CB C3 #10 CB C4 #11 CB C5 #12 CB C6 #13 CB C7 #14 C=C C8 #15 C=C C9 #16 COO C10 #17 CR C11 #18 CSP H1 #19 HC H2 #20 HC H3 #21 HC H4 #22 HC H5 #23 HC H6 #24 HNCC H7 #25 HC H8 #26 HC H9 #27 HC # char O1 #1 -0.430 O2 #2 -0.570 N1 #3 -0.158 N2 #4 -0.042 N3 #5 -0.042 N4 #6 -0.458 N5 #7 -0.557 C1 #8 -0.150 C2 #9 -0.150 C3 #10 -0.150 C4 #11 -0.150 C5 #12 -0.150 C6 #13 0.100 C7 #14 0.200 C8 #15 0.079 C9 #16 0.706 C10 #17 0.280 C11 #18 0.492 H1 #19 0.150 H2 #20 0.150 H3 #21 0.150 H4 #22 0.150 H5 #23 0.150 H6 #24 0.400 H7 #25 0.000 H8 #26 0.000 H9 #27 0.000 # fchar O1 #1 0.000 O2 #2 0.000 N1 #3 0.000 N2 #4 0.000 N3 #5 0.000 N4 #6 0.000 N5 #7 0.000 C1 #8 0.000 C2 #9 0.000 C3 #10 0.000 C4 #11 0.000 C5 #12 0.000 C6 #13 0.000 C7 #14 0.000 C8 #15 0.000 C9 #16 0.000 C10 #17 0.000 C11 #18 0.000 H1 #19 0.000 H2 #20 0.000 H3 #21 0.000 H4 #22 0.000 H5 #23 0.000 H6 #24 0.000 H7 #25 0.000 H8 #26 0.000 H9 #27 0.000 model SETHAA RING 1 HAS 1 SUBRINGS SUBRING 1 has 2 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty S1 #1 18 S2 #2 18 O1 #3 32 O2 #4 32 O3 #5 32 O4 #6 32 C1 #7 1 C2 #8 1 C3 #9 2 C4 #10 2 C5 #11 37 C6 #12 37 C7 #13 37 C8 #14 37 C9 #15 37 C10 #16 37 H1 #17 5 H2 #18 5 H3 #19 5 H4 #20 5 H5 #21 5 H6 #22 5 H7 #23 5 H8 #24 5 H9 #25 5 H10 #26 5 # symb S1 #1 SO2 S2 #2 SO2 O1 #3 O2S O2 #4 O2S O3 #5 O2S O4 #6 O2S C1 #7 CR C2 #8 CR C3 #9 C=C C4 #10 C=C C5 #11 CB C6 #12 CB C7 #13 CB C8 #14 CB C9 #15 CB C10 #16 CB H1 #17 HC H2 #18 HC H3 #19 HC H4 #20 HC H5 #21 HC H6 #22 HC H7 #23 HC H8 #24 HC H9 #25 HC H10 #26 HC # char S1 #1 1.212 S2 #2 1.212 O1 #3 -0.650 O2 #4 -0.650 O3 #5 -0.650 O4 #6 -0.650 C1 #7 0.105 C2 #8 0.105 C3 #9 -0.045 C4 #10 -0.167 C5 #11 0.028 C6 #12 -0.150 C7 #13 -0.150 C8 #14 -0.150 C9 #15 -0.150 C10 #16 -0.150 H1 #17 0.150 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000 H5 #21 0.000 H6 #22 0.150 H7 #23 0.150 H8 #24 0.150 H9 #25 0.150 H10 #26 0.150 # fchar S1 #1 0.000 S2 #2 0.000 O1 #3 0.000 O2 #4 0.000 O3 #5 0.000 O4 #6 0.000 C1 #7 0.000 C2 #8 0.000 C3 #9 0.000 C4 #10 0.000 C5 #11 0.000 C6 #12 0.000 C7 #13 0.000 C8 #14 0.000 C9 #15 0.000 C10 #16 0.000 H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000 H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 H10 #26 0.000 model SETLIM RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS PI PAIR ON O OR S 1 PI PAIR ON O OR S 2 SUBRING 1 has 6 PI electrons # ty S1 #1 15 S2 #2 15 C1 #3 3 N1 #4 40 N2 #5 9 C2 #6 1 C3 #7 1 F1 #8 11 F2 #9 11 F3 #10 11 C4 #11 1 F4 #12 11 F5 #13 11 F6 #14 11 C5 #15 37 C6 #16 37 C7 #17 37 C8 #18 37 C9 #19 37 C10 #20 37 H1 #21 28 H2 #22 5 H3 #23 5 H4 #24 5 H5 #25 5 H6 #26 5 # symb S1 #1 S S2 #2 S C1 #3 C=N N1 #4 NC=N N2 #5 N=C C2 #6 CR C3 #7 CR F1 #8 F F2 #9 F F3 #10 F C4 #11 CR F4 #12 F F5 #13 F F6 #14 F C5 #15 CB C6 #16 CB C7 #17 CB C8 #18 CB C9 #19 CB C10 #20 CB H1 #21 HNCN H2 #22 HC H3 #23 HC H4 #24 HC H5 #25 HC H6 #26 HC # char S1 #1 -0.230 S2 #2 -0.141 C1 #3 0.641 N1 #4 -0.550 N2 #5 -0.696 C2 #6 0.476 C3 #7 1.020 F1 #8 -0.340 F2 #9 -0.340 F3 #10 -0.340 C4 #11 1.020 F4 #12 -0.340 F5 #13 -0.340 F6 #14 -0.340 C5 #15 0.100 C6 #16 -0.150 C7 #17 -0.150 C8 #18 -0.150 C9 #19 -0.150 C10 #20 -0.150 H1 #21 0.400 H2 #22 0.150 H3 #23 0.150 H4 #24 0.150 H5 #25 0.150 H6 #26 0.150 # fchar S1 #1 0.000 S2 #2 0.000 C1 #3 0.000 N1 #4 0.000 N2 #5 0.000 C2 #6 0.000 C3 #7 0.000 F1 #8 0.000 F2 #9 0.000 F3 #10 0.000 C4 #11 0.000 F4 #12 0.000 F5 #13 0.000 F6 #14 0.000 C5 #15 0.000 C6 #16 0.000 C7 #17 0.000 C8 #18 0.000 C9 #19 0.000 C10 #20 0.000 H1 #21 0.000 H2 #22 0.000 H3 #23 0.000 H4 #24 0.000 H5 #25 0.000 H6 #26 0.000 model SEYVUN RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 1 SUBRING 1 has 4 PI electrons SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC EXOCYCLIC MULT BOND 4 5 EXOCYCLIC MULT BOND 9 8 SUBRING 1 ALSO RECOGNIZED AS AROMATIC # ty N1 #1 39 N2 #2 65 C1 #3 64 C2 #4 64 C3 #5 37 C4 #6 37 N3 #7 58 C5 #8 37 C6 #9 63 H1 #10 23 H2 #11 5 H3 #12 5 H4 #13 5 H5 #14 36 H6 #15 5 # symb N1 #1 NPYL N2 #2 N5A C1 #3 C5B C2 #4 C5B C3 #5 CB C4 #6 CB N3 #7 NPD+ C5 #8 CB C6 #9 C5A H1 #10 HPYL H2 #11 HC H3 #12 HC H4 #13 HC H5 #14 HPD+ H6 #15 HC # char N1 #1 0.300 N2 #2 -0.707 C1 #3 0.139 C2 #4 0.000 C3 #5 -0.150 C4 #6 0.211 N3 #7 -0.179 C5 #8 0.211 C6 #9 -0.152 H1 #10 0.270 H2 #11 0.150 H3 #12 0.150 H4 #13 0.150 H5 #14 0.457 H6 #15 0.150 # fchar N1 #1 0.000 N2 #2 0.000 C1 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 N3 #7 1.000 C5 #8 0.000 C6 #9 0.000 H1 #10 0.000 H2 #11 0.000 H3 #12 0.000 H4 #13 0.000 H5 #14 0.000 H6 #15 0.000 model SEYWUO RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 4 SUBRING 1 has 4 PI electrons # ty S1 #1 16 N1 #2 62 N2 #3 55 N3 #4 10 N4 #5 55 O1 #6 7 O2 #7 6 C1 #8 1 C2 #9 3 C3 #10 3 C4 #11 1 C5 #12 57 C6 #13 1 C7 #14 1 C8 #15 1 C9 #16 1 H1 #17 28 H2 #18 5 H3 #19 5 H4 #20 5 H5 #21 5 H6 #22 5 H7 #23 5 H8 #24 5 H9 #25 5 H10 #26 5 H11 #27 5 H12 #28 5 H13 #29 5 H14 #30 5 H15 #31 5 H16 #32 5 # symb S1 #1 S=C N1 #2 NM N2 #3 NCN+ N3 #4 NC=O N4 #5 NCN+ O1 #6 O=CN O2 #7 OC=S C1 #8 CR C2 #9 C=S C3 #10 CONN C4 #11 CR C5 #12 CNN+ C6 #13 CR C7 #14 CR C8 #15 CR C9 #16 CR H1 #17 HNCO H2 #18 HC H3 #19 HC H4 #20 HC H5 #21 HC H6 #22 HC H7 #23 HC H8 #24 HC H9 #25 HC H10 #26 HC H11 #27 HC H12 #28 HC H13 #29 HC H14 #30 HC H15 #31 HC H16 #32 HC # char S1 #1 -0.380 N1 #2 -0.179 N2 #3 -0.836 N3 #4 -0.730 N4 #5 -0.833 O1 #6 -0.570 O2 #7 -0.430 C1 #8 0.280 C2 #9 0.310 C3 #10 1.011 C4 #11 0.405 C5 #12 0.604 C6 #13 0.000 C7 #14 0.000 C8 #15 0.489 C9 #16 0.489 H1 #17 0.370 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000 H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 H10 #26 0.000 H11 #27 0.000 H12 #28 0.000 H13 #29 0.000 H14 #30 0.000 H15 #31 0.000 H16 #32 0.000 # fchar S1 #1 0.000 N1 #2 -1.000 N2 #3 0.500 N3 #4 0.000 N4 #5 0.500 O1 #6 0.000 O2 #7 0.000 C1 #8 0.000 C2 #9 0.000 C3 #10 0.000 C4 #11 0.000 C5 #12 0.000 C6 #13 0.000 C7 #14 0.000 C8 #15 0.000 C9 #16 0.000 H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000 H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 H10 #26 0.000 H11 #27 0.000 H12 #28 0.000 H13 #29 0.000 H14 #30 0.000 H15 #31 0.000 H16 #32 0.000 model SEZMEP RING 1 HAS 2 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING SUBRING 2 has 0 PI electrons # ty CL1 #1 12 CL2 #2 12 CL3 #3 12 CL4 #4 12 CL5 #5 12 CL6 #6 12 CL7 #7 12 O1 #8 6 O2 #9 6 C1 #10 22 C2 #11 1 C3 #12 1 C4 #13 22 C5 #14 1 C6 #15 2 C7 #16 2 H1 #17 21 H2 #18 5 H3 #19 5 # symb CL1 #1 CL CL2 #2 CL CL3 #3 CL CL4 #4 CL CL5 #5 CL CL6 #6 CL CL7 #7 CL O1 #8 OR O2 #9 OR C1 #10 CR3R C2 #11 CR C3 #12 CR C4 #13 CR3R C5 #14 CR C6 #15 C=C C7 #16 C=C H1 #17 HOR H2 #18 HC H3 #19 HC # char CL1 #1 -0.227 CL2 #2 -0.290 CL3 #3 -0.290 CL4 #4 -0.290 CL5 #5 -0.290 CL6 #6 -0.140 CL7 #7 -0.140 O1 #8 -0.296 O2 #9 -0.680 C1 #10 0.093 C2 #11 0.675 C3 #12 0.280 C4 #13 0.275 C5 #14 0.718 C6 #15 -0.178 C7 #16 0.280 H1 #17 0.400 H2 #18 0.000 H3 #19 0.100 # fchar CL1 #1 0.000 CL2 #2 0.000 CL3 #3 0.000 CL4 #4 0.000 CL5 #5 0.000 CL6 #6 0.000 CL7 #7 0.000 O1 #8 0.000 O2 #9 0.000 C1 #10 0.000 C2 #11 0.000 C3 #12 0.000 C4 #13 0.000 C5 #14 0.000 C6 #15 0.000 C7 #16 0.000 H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 model SICNUN RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty C1 #1 37 C2 #2 37 C3 #3 37 C4 #4 37 C5 #5 37 C6 #6 37 N1 #7 40 N2 #8 45 O1 #9 32 O2 #10 32 N3 #11 45 O3 #12 32 O4 #13 32 N4 #14 45 O5 #15 32 O6 #16 32 C7 #17 1 C8 #18 3 O7 #19 6 O8 #20 7 H1 #21 5 H2 #22 5 H3 #23 5 H4 #24 5 H5 #25 5 H6 #26 24 # symb C1 #1 CB C2 #2 CB C3 #3 CB C4 #4 CB C5 #5 CB C6 #6 CB N1 #7 NC=C N2 #8 NO2 O1 #9 O2N O2 #10 O2N N3 #11 NO2 O3 #12 O2N O4 #13 O2N N4 #14 NO2 O5 #15 O2N O6 #16 O2N C7 #17 CR C8 #18 COO O7 #19 OC=O O8 #20 O=CO H1 #21 HC H2 #22 HC H3 #23 HC H4 #24 HC H5 #25 HC H6 #26 HOCO # char C1 #1 0.100 C2 #2 0.133 C3 #3 -0.150 C4 #4 0.133 C5 #5 -0.150 C6 #6 -0.150 N1 #7 -0.473 N2 #8 0.907 O1 #9 -0.520 O2 #10 -0.520 N3 #11 0.907 O3 #12 -0.520 O4 #13 -0.520 N4 #14 1.044 O5 #15 -0.520 O6 #16 -0.520 C7 #17 0.430 C8 #18 0.659 O7 #19 -0.650 O8 #20 -0.570 H1 #21 0.150 H2 #22 0.150 H3 #23 0.150 H4 #24 0.000 H5 #25 0.000 H6 #26 0.500 # fchar C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 N1 #7 0.000 N2 #8 0.000 O1 #9 0.000 O2 #10 0.000 N3 #11 0.000 O3 #12 0.000 O4 #13 0.000 N4 #14 0.000 O5 #15 0.000 O6 #16 0.000 C7 #17 0.000 C8 #18 0.000 O7 #19 0.000 O8 #20 0.000 H1 #21 0.000 H2 #22 0.000 H3 #23 0.000 H4 #24 0.000 H5 #25 0.000 H6 #26 0.000 model SICPEZ RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty S1 #1 44 O1 #2 6 N1 #3 9 C1 #4 63 C2 #5 64 C3 #6 64 C4 #7 63 C5 #8 3 C6 #9 1 C7 #10 37 C8 #11 37 C9 #12 37 C10 #13 37 C11 #14 37 C12 #15 37 H1 #16 29 H2 #17 5 H3 #18 5 H4 #19 5 H5 #20 5 H6 #21 5 H7 #22 5 H8 #23 5 H9 #24 5 H10 #25 5 H11 #26 5 # symb S1 #1 STHI O1 #2 OC=C N1 #3 N=C C1 #4 C5A C2 #5 C5B C3 #6 C5B C4 #7 C5A C5 #8 C=N C6 #9 CR C7 #10 CB C8 #11 CB C9 #12 CB C10 #13 CB C11 #14 CB C12 #15 CB H1 #16 HOCC H2 #17 HC H3 #18 HC H4 #19 HC H5 #20 HC H6 #21 HC H7 #22 HC H8 #23 HC H9 #24 HC H10 #25 HC H11 #26 HC # char S1 #1 -0.080 O1 #2 -0.532 N1 #3 -0.629 C1 #4 -0.045 C2 #5 -0.150 C3 #6 -0.150 C4 #7 -0.110 C5 #8 0.474 C6 #9 0.061 C7 #10 0.179 C8 #11 -0.150 C9 #12 -0.150 C10 #13 -0.150 C11 #14 -0.150 C12 #15 0.083 H1 #16 0.450 H2 #17 0.150 H3 #18 0.150 H4 #19 0.150 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.150 H9 #24 0.150 H10 #25 0.150 H11 #26 0.150 # fchar S1 #1 0.000 O1 #2 0.000 N1 #3 0.000 C1 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 C9 #12 0.000 C10 #13 0.000 C11 #14 0.000 C12 #15 0.000 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000 H10 #25 0.000 H11 #26 0.000 model SICSEC RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 2 SUBRING 1 has 6 PI electrons SUBRING 2 has 4 PI electrons SUBRING 1 IS AROMATIC EXOCYCLIC MULT BOND 4 3 EXOCYCLIC MULT BOND 5 1 SUBRING 2 ALSO RECOGNIZED AS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty N1 #1 65 N2 #2 39 N3 #3 65 C1 #4 64 C2 #5 64 N4 #6 38 C3 #7 37 C4 #8 37 N5 #9 38 C5 #10 37 C6 #11 37 C7 #12 37 C8 #13 37 C9 #14 37 C10 #15 37 H1 #16 5 H2 #17 5 H3 #18 5 H4 #19 5 H5 #20 5 H6 #21 5 H7 #22 5 # symb N1 #1 N5A N2 #2 NPYL N3 #3 N5A C1 #4 C5B C2 #5 C5B N4 #6 NPYD C3 #7 CB C4 #8 CB N5 #9 NPYD C5 #10 CB C6 #11 CB C7 #12 CB C8 #13 CB C9 #14 CB C10 #15 CB H1 #16 HC H2 #17 HC H3 #18 HC H4 #19 HC H5 #20 HC H6 #21 HC H7 #22 HC # char N1 #1 -0.707 N2 #2 0.859 N3 #3 -0.707 C1 #4 0.545 C2 #5 0.545 N4 #6 -0.566 C3 #7 0.160 C4 #8 0.160 N5 #9 -0.566 C5 #10 -0.023 C6 #11 -0.150 C7 #12 -0.150 C8 #13 -0.150 C9 #14 -0.150 C10 #15 -0.150 H1 #16 0.150 H2 #17 0.150 H3 #18 0.150 H4 #19 0.150 H5 #20 0.150 H6 #21 0.150 H7 #22 0.150 # fchar N1 #1 0.000 N2 #2 0.000 N3 #3 0.000 C1 #4 0.000 C2 #5 0.000 N4 #6 0.000 C3 #7 0.000 C4 #8 0.000 N5 #9 0.000 C5 #10 0.000 C6 #11 0.000 C7 #12 0.000 C8 #13 0.000 C9 #14 0.000 C10 #15 0.000 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 model SIDFIU RING 1 HAS 1 SUBRINGS SUBRING 1 has 4 PI electrons # ty I1 #1 14 N1 #2 42 N2 #3 42 C1 #4 2 C2 #5 2 C3 #6 2 C4 #7 2 C5 #8 4 C6 #9 4 H1 #10 5 C3B #11 2 C1B #12 2 C2B #13 2 H1B #14 5 C4B #15 2 I1B #16 14 C5B #17 4 C6B #18 4 N1B #19 42 N2B #20 42 # symb I1 #1 I N1 #2 NSP N2 #3 NSP C1 #4 C=C C2 #5 C=C C3 #6 C=C C4 #7 C=C C5 #8 CSP C6 #9 CSP H1 #10 HC C3B #11 C=C C1B #12 C=C C2B #13 C=C H1B #14 HC C4B #15 C=C I1B #16 I C5B #17 CSP C6B #18 CSP N1B #19 NSP N2B #20 NSP # char I1 #1 -0.090 N1 #2 -0.557 N2 #3 -0.557 C1 #4 0.000 C2 #5 0.090 C3 #6 -0.150 C4 #7 0.130 C5 #8 0.492 C6 #9 0.492 H1 #10 0.150 C3B #11 -0.150 C1B #12 0.000 C2B #13 0.090 H1B #14 0.150 C4B #15 0.130 I1B #16 -0.090 C5B #17 0.492 C6B #18 0.492 N1B #19 -0.557 N2B #20 -0.557 # fchar I1 #1 0.000 N1 #2 0.000 N2 #3 0.000 C1 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 H1 #10 0.000 C3B #11 0.000 C1B #12 0.000 C2B #13 0.000 H1B #14 0.000 C4B #15 0.000 I1B #16 0.000 C5B #17 0.000 C6B #18 0.000 N1B #19 0.000 N2B #20 0.000 model SIDRUS RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 7 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty S1 #1 18 O1 #2 32 N1 #3 81 O2 #4 32 N2 #5 79 N3 #6 79 N4 #7 81 C1 #8 80 C2 #9 1 C3 #10 1 N5 #11 9 N6 #12 9 N7 #13 62 C4 #14 1 C5 #15 1 C6 #16 1 C7 #17 1 C8 #18 1 C9 #19 1 H1 #20 5 H2 #21 5 H3 #22 5 H4 #23 5 H5 #24 5 H6 #25 5 H7 #26 5 H8 #27 5 H9 #28 5 H10 #29 5 H11 #30 5 H12 #31 5 H13 #32 5 H14 #33 5 H15 #34 5 H16 #35 5 H17 #36 5 H18 #37 5 H19 #38 5 # symb S1 #1 SO2N O1 #2 O2S N1 #3 NIM+ O2 #4 O2S N2 #5 N5 N3 #6 N5 N4 #7 NIM+ C1 #8 CIM+ C2 #9 CR C3 #10 CR N5 #11 N=N N6 #12 N=N N7 #13 NM C4 #14 CR C5 #15 CR C6 #16 CR C7 #17 CR C8 #18 CR C9 #19 CR H1 #20 HC H2 #21 HC H3 #22 HC H4 #23 HC H5 #24 HC H6 #25 HC H7 #26 HC H8 #27 HC H9 #28 HC H10 #29 HC H11 #30 HC H12 #31 HC H13 #32 HC H14 #33 HC H15 #34 HC H16 #35 HC H17 #36 HC H18 #37 HC H19 #38 HC # char S1 #1 0.735 O1 #2 -0.650 N1 #3 -0.457 O2 #4 -0.650 N2 #5 0.043 N3 #6 0.043 N4 #7 -0.457 C1 #8 0.656 C2 #9 0.390 C3 #10 0.000 N5 #11 -0.246 N6 #12 -0.431 N7 #13 -0.109 C4 #14 0.514 C5 #15 0.105 C6 #16 0.514 C7 #17 0.000 C8 #18 0.000 C9 #19 0.000 H1 #20 0.000 H2 #21 0.000 H3 #22 0.000 H4 #23 0.000 H5 #24 0.000 H6 #25 0.000 H7 #26 0.000 H8 #27 0.000 H9 #28 0.000 H10 #29 0.000 H11 #30 0.000 H12 #31 0.000 H13 #32 0.000 H14 #33 0.000 H15 #34 0.000 H16 #35 0.000 H17 #36 0.000 H18 #37 0.000 H19 #38 0.000 # fchar S1 #1 0.000 O1 #2 0.000 N1 #3 0.500 O2 #4 0.000 N2 #5 0.000 N3 #6 0.000 N4 #7 0.500 C1 #8 0.000 C2 #9 0.000 C3 #10 0.000 N5 #11 0.000 N6 #12 0.000 N7 #13 -1.000 C4 #14 0.000 C5 #15 0.000 C6 #16 0.000 C7 #17 0.000 C8 #18 0.000 C9 #19 0.000 H1 #20 0.000 H2 #21 0.000 H3 #22 0.000 H4 #23 0.000 H5 #24 0.000 H6 #25 0.000 H7 #26 0.000 H8 #27 0.000 H9 #28 0.000 H10 #29 0.000 H11 #30 0.000 H12 #31 0.000 H13 #32 0.000 H14 #33 0.000 H15 #34 0.000 H16 #35 0.000 H17 #36 0.000 H18 #37 0.000 H19 #38 0.000 model SINMIL RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 4-MEMBERED RING # ty P1 #1 26 N1 #2 34 N2 #3 34 C1 #4 20 C2 #5 20 C3 #6 1 C4 #7 1 C5 #8 1 C6 #9 1 H1 #10 36 H2 #11 36 H3 #12 5 H4 #13 5 H5 #14 5 H6 #15 5 H7 #16 5 H8 #17 5 H9 #18 5 H10 #19 5 H11 #20 5 H12 #21 5 H13 #22 5 H14 #23 5 H15 #24 5 P1A #25 26 C5A #26 1 C6A #27 1 C3A #28 1 H10A #29 5 H11A #30 5 H12A #31 5 H13A #32 5 H14A #33 5 H15A #34 5 C4A #35 1 H5A #36 5 H6A #37 5 H7A #38 5 H8A #39 5 H9A #40 5 # symb P1 #1 P N1 #2 NR+ N2 #3 NR+ C1 #4 CR4R C2 #5 CR4R C3 #6 CR C4 #7 CR C5 #8 CR C6 #9 CR H1 #10 HNR+ H2 #11 HNR+ H3 #12 HC H4 #13 HC H5 #14 HC H6 #15 HC H7 #16 HC H8 #17 HC H9 #18 HC H10 #19 HC H11 #20 HC H12 #21 HC H13 #22 HC H14 #23 HC H15 #24 HC P1A #25 P C5A #26 CR C6A #27 CR C3A #28 CR H10A #29 HC H11A #30 HC H12A #31 HC H13A #32 HC H14A #33 HC H15A #34 HC C4A #35 CR H5A #36 HC H6A #37 HC H7A #38 HC H8A #39 HC H9A #40 HC # char P1 #1 -0.413 N1 #2 -0.928 N2 #3 -0.928 C1 #4 0.718 C2 #5 0.718 C3 #6 0.167 C4 #7 0.000 C5 #8 0.503 C6 #9 0.503 H1 #10 0.450 H2 #11 0.450 H3 #12 0.000 H4 #13 0.000 H5 #14 0.000 H6 #15 0.000 H7 #16 0.000 H8 #17 0.000 H9 #18 0.000 H10 #19 0.000 H11 #20 0.000 H12 #21 0.000 H13 #22 0.000 H14 #23 0.000 H15 #24 0.000 P1A #25 -0.413 C5A #26 0.503 C6A #27 0.503 C3A #28 0.167 H10A #29 0.000 H11A #30 0.000 H12A #31 0.000 H13A #32 0.000 H14A #33 0.000 H15A #34 0.000 C4A #35 0.000 H5A #36 0.000 H6A #37 0.000 H7A #38 0.000 H8A #39 0.000 H9A #40 0.000 # fchar P1 #1 0.000 N1 #2 1.000 N2 #3 1.000 C1 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 H1 #10 0.000 H2 #11 0.000 H3 #12 0.000 H4 #13 0.000 H5 #14 0.000 H6 #15 0.000 H7 #16 0.000 H8 #17 0.000 H9 #18 0.000 H10 #19 0.000 H11 #20 0.000 H12 #21 0.000 H13 #22 0.000 H14 #23 0.000 H15 #24 0.000 P1A #25 0.000 C5A #26 0.000 C6A #27 0.000 C3A #28 0.000 H10A #29 0.000 H11A #30 0.000 H12A #31 0.000 H13A #32 0.000 H14A #33 0.000 H15A #34 0.000 C4A #35 0.000 H5A #36 0.000 H6A #37 0.000 H7A #38 0.000 H8A #39 0.000 H9A #40 0.000 model SIYLOB RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 1 PI PAIR ON SP2-N 6 SUBRING 1 has 4 PI electrons # ty S1 #1 15 P1 #2 25 O1 #3 32 O2 #4 6 O3 #5 6 N1 #6 8 C1 #7 1 C2 #8 1 C3 #9 1 C4 #10 1 C5 #11 1 C6 #12 1 C7 #13 1 C8 #14 1 C9 #15 1 C10 #16 1 H1 #17 23 H2 #18 5 H3 #19 5 H4 #20 5 H5 #21 5 H6 #22 5 H7 #23 5 H8 #24 5 H9 #25 5 H10 #26 5 H11 #27 5 H12 #28 5 H13 #29 5 H14 #30 5 H15 #31 5 H16 #32 5 H17 #33 5 H18 #34 5 H19 #35 5 H20 #36 5 H21 #37 5 H22 #38 5 # symb S1 #1 S P1 #2 PO3 O1 #3 OP O2 #4 OPO2 O3 #5 OPO2 N1 #6 NR C1 #7 CR C2 #8 CR C3 #9 CR C4 #10 CR C5 #11 CR C6 #12 CR C7 #13 CR C8 #14 CR C9 #15 CR C10 #16 CR H1 #17 HNR H2 #18 HC H3 #19 HC H4 #20 HC H5 #21 HC H6 #22 HC H7 #23 HC H8 #24 HC H9 #25 HC H10 #26 HC H11 #27 HC H12 #28 HC H13 #29 HC H14 #30 HC H15 #31 HC H16 #32 HC H17 #33 HC H18 #34 HC H19 #35 HC H20 #36 HC H21 #37 HC H22 #38 HC # char S1 #1 -0.460 P1 #2 1.242 O1 #3 -0.700 O2 #4 -0.551 O3 #5 -0.551 N1 #6 -0.900 C1 #7 0.500 C2 #8 0.270 C3 #9 0.230 C4 #10 0.000 C5 #11 0.000 C6 #12 0.000 C7 #13 0.000 C8 #14 0.000 C9 #15 0.280 C10 #16 0.280 H1 #17 0.360 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000 H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 H10 #26 0.000 H11 #27 0.000 H12 #28 0.000 H13 #29 0.000 H14 #30 0.000 H15 #31 0.000 H16 #32 0.000 H17 #33 0.000 H18 #34 0.000 H19 #35 0.000 H20 #36 0.000 H21 #37 0.000 H22 #38 0.000 # fchar S1 #1 0.000 P1 #2 0.000 O1 #3 0.000 O2 #4 0.000 O3 #5 0.000 N1 #6 0.000 C1 #7 0.000 C2 #8 0.000 C3 #9 0.000 C4 #10 0.000 C5 #11 0.000 C6 #12 0.000 C7 #13 0.000 C8 #14 0.000 C9 #15 0.000 C10 #16 0.000 H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000 H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 H10 #26 0.000 H11 #27 0.000 H12 #28 0.000 H13 #29 0.000 H14 #30 0.000 H15 #31 0.000 H16 #32 0.000 H17 #33 0.000 H18 #34 0.000 H19 #35 0.000 H20 #36 0.000 H21 #37 0.000 H22 #38 0.000 model SIZJIU RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 7 SUBRING 1 has 2 PI electrons RING 2 HAS 2 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING SUBRING 2 has 0 PI electrons # ty O1 #1 6 O2 #2 6 O3 #3 6 O4 #4 6 O5 #5 6 O6 #6 6 O7 #7 6 O8 #8 6 N1 #9 42 C1 #10 1 C2 #11 22 C3 #12 22 C4 #13 1 C5 #14 1 C6 #15 4 C7 #16 1 C8 #17 1 C9 #18 1 C10 #19 1 C11 #20 1 C12 #21 1 H1 #22 21 H2 #23 21 H3 #24 21 H4 #25 21 H5 #26 21 H6 #27 5 H7 #28 5 H8 #29 5 H9 #30 5 H10 #31 5 H11 #32 5 H12 #33 5 H13 #34 5 H14 #35 5 H15 #36 5 H16 #37 5 H17 #38 5 # symb O1 #1 OR O2 #2 OR O3 #3 OR O4 #4 OR O5 #5 OR O6 #6 OR O7 #7 OR O8 #8 OR N1 #9 NSP C1 #10 CR C2 #11 CR3R C3 #12 CR3R C4 #13 CR C5 #14 CR C6 #15 CSP C7 #16 CR C8 #17 CR C9 #18 CR C10 #19 CR C11 #20 CR C12 #21 CR H1 #22 HOR H2 #23 HOR H3 #24 HOR H4 #25 HOR H5 #26 HOR H6 #27 HC H7 #28 HC H8 #29 HC H9 #30 HC H10 #31 HC H11 #32 HC H12 #33 HC H13 #34 HC H14 #35 HC H15 #36 HC H16 #37 HC H17 #38 HC # char O1 #1 -0.296 O2 #2 -0.680 O3 #3 -0.560 O4 #4 -0.680 O5 #5 -0.680 O6 #6 -0.680 O7 #7 -0.560 O8 #8 -0.680 N1 #9 -0.557 C1 #10 0.575 C2 #11 -0.047 C3 #12 -0.047 C4 #13 0.375 C5 #14 0.000 C6 #15 0.357 C7 #16 0.560 C8 #17 0.280 C9 #18 0.280 C10 #19 0.280 C11 #20 0.280 C12 #21 0.280 H1 #22 0.400 H2 #23 0.400 H3 #24 0.400 H4 #25 0.400 H5 #26 0.400 H6 #27 0.100 H7 #28 0.100 H8 #29 0.000 H9 #30 0.000 H10 #31 0.000 H11 #32 0.000 H12 #33 0.000 H13 #34 0.000 H14 #35 0.000 H15 #36 0.000 H16 #37 0.000 H17 #38 0.000 # fchar O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 O4 #4 0.000 O5 #5 0.000 O6 #6 0.000 O7 #7 0.000 O8 #8 0.000 N1 #9 0.000 C1 #10 0.000 C2 #11 0.000 C3 #12 0.000 C4 #13 0.000 C5 #14 0.000 C6 #15 0.000 C7 #16 0.000 C8 #17 0.000 C9 #18 0.000 C10 #19 0.000 C11 #20 0.000 C12 #21 0.000 H1 #22 0.000 H2 #23 0.000 H3 #24 0.000 H4 #25 0.000 H5 #26 0.000 H6 #27 0.000 H7 #28 0.000 H8 #29 0.000 H9 #30 0.000 H10 #31 0.000 H11 #32 0.000 H12 #33 0.000 H13 #34 0.000 H14 #35 0.000 H15 #36 0.000 H16 #37 0.000 H17 #38 0.000 model SIZWUT RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS PI PAIR ON O OR S 14 SUBRING 1 has 4 PI electrons # ty S1 #1 44 C1 #2 63 N1 #3 66 C2 #4 64 C3 #5 63 C4 #6 3 N2 #7 10 O1 #8 7 C5 #9 1 C6 #10 2 C7 #11 2 C8 #12 1 C9 #13 1 O2 #14 6 O3 #15 6 H1 #16 5 H2 #17 28 H3 #18 28 H4 #19 5 H5 #20 5 H6 #21 5 H7 #22 5 H8 #23 5 H9 #24 5 H10 #25 21 # symb S1 #1 STHI C1 #2 C5A N1 #3 N5B C2 #4 C5B C3 #5 C5A C4 #6 C=ON N2 #7 NC=O O1 #8 O=CN C5 #9 CR C6 #10 C=C C7 #11 C=C C8 #12 CR C9 #13 CR O2 #14 OR O3 #15 OR H1 #16 HC H2 #17 HNCO H3 #18 HNCO H4 #19 HC H5 #20 HC H6 #21 HC H7 #22 HC H8 #23 HC H9 #24 HC H10 #25 HOR # char S1 #1 -0.080 C1 #2 0.198 N1 #3 -0.565 C2 #4 0.141 C3 #5 -0.110 C4 #6 0.716 N2 #7 -0.800 O1 #8 -0.570 C5 #9 0.598 C6 #10 -0.288 C7 #11 -0.288 C8 #12 0.418 C9 #13 0.280 O2 #14 -0.560 O3 #15 -0.680 H1 #16 0.150 H2 #17 0.370 H3 #18 0.370 H4 #19 0.000 H5 #20 0.150 H6 #21 0.150 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000 H10 #25 0.400 # fchar S1 #1 0.000 C1 #2 0.000 N1 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 N2 #7 0.000 O1 #8 0.000 C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000 C9 #13 0.000 O2 #14 0.000 O3 #15 0.000 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000 H10 #25 0.000 model SLFNMB04 RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS PI PAIR ON O OR S 15 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty C1 #1 37 C2 #2 37 C3 #3 37 C4 #4 37 C5 #5 37 C6 #6 37 N1 #7 40 S1 #8 18 O1 #9 32 O2 #10 32 N2 #11 43 C7 #12 64 C8 #13 64 C9 #14 63 O3 #15 59 N3 #16 65 C10 #17 1 H1 #18 5 H2 #19 5 H3 #20 5 H4 #21 5 H5 #22 28 H6 #23 28 H7 #24 28 H8 #25 5 H9 #26 5 H10 #27 5 H11 #28 5 # symb C1 #1 CB C2 #2 CB C3 #3 CB C4 #4 CB C5 #5 CB C6 #6 CB N1 #7 NC=C S1 #8 SO2N O1 #9 O2S O2 #10 O2S N2 #11 NSO2 C7 #12 C5B C8 #13 C5B C9 #14 C5A O3 #15 OFUR N3 #16 N5A C10 #17 CR H1 #18 HC H2 #19 HC H3 #20 HC H4 #21 HC H5 #22 HNCC H6 #23 HNCC H7 #24 HNSO H8 #25 HC H9 #26 HC H10 #27 HC H11 #28 HC # char C1 #1 0.100 C2 #2 -0.150 C3 #3 -0.150 C4 #4 -0.009 C5 #5 -0.150 C6 #6 -0.150 N1 #7 -0.900 S1 #8 1.447 O1 #9 -0.650 O2 #10 -0.650 N2 #11 -0.703 C7 #12 0.434 C8 #13 -0.150 C9 #14 -0.040 O3 #15 -0.019 N3 #16 -0.410 C10 #17 0.180 H1 #18 0.150 H2 #19 0.150 H3 #20 0.150 H4 #21 0.150 H5 #22 0.400 H6 #23 0.400 H7 #24 0.420 H8 #25 0.150 H9 #26 0.000 H10 #27 0.000 H11 #28 0.000 # fchar C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 N1 #7 0.000 S1 #8 0.000 O1 #9 0.000 O2 #10 0.000 N2 #11 0.000 C7 #12 0.000 C8 #13 0.000 C9 #14 0.000 O3 #15 0.000 N3 #16 0.000 C10 #17 0.000 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000 H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000 H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 H11 #28 0.000 model SOGVOZ RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 6 SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 6 PI PAIR ON SP2-N 8 PI PAIR ON SP2-N 7 SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC # ty O1 #1 7 O2 #2 32 O3 #3 32 N1 #4 45 N2 #5 66 N3 #6 39 N4 #7 8 N5 #8 10 C1 #9 3 C2 #10 63 C3 #11 64 C4 #12 63 C5 #13 1 C6 #14 1 C7 #15 1 C8 #16 1 H1 #17 23 H2 #18 5 H3 #19 5 H4 #20 5 H5 #21 5 H6 #22 5 H7 #23 5 H8 #24 5 H9 #25 5 H10 #26 5 H11 #27 5 # symb O1 #1 O=CN O2 #2 O2N O3 #3 O2N N1 #4 NO2 N2 #5 N5B N3 #6 NPYL N4 #7 NR N5 #8 NC=O C1 #9 C=ON C2 #10 C5A C3 #11 C5B C4 #12 C5A C5 #13 CR C6 #14 CR C7 #15 CR C8 #16 CR H1 #17 HNR H2 #18 HC H3 #19 HC H4 #20 HC H5 #21 HC H6 #22 HC H7 #23 HC H8 #24 HC H9 #25 HC H10 #26 HC H11 #27 HC # char O1 #1 -0.570 O2 #2 -0.520 O3 #3 -0.520 N1 #4 0.961 N2 #5 -0.565 N3 #6 0.048 N4 #7 -0.639 N5 #8 -0.351 C1 #9 0.715 C2 #10 -0.237 C3 #11 0.306 C4 #12 0.037 C5 #13 0.526 C6 #14 0.000 C7 #15 0.000 C8 #16 0.300 H1 #17 0.360 H2 #18 0.150 H3 #19 0.000 H4 #20 0.000 H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 H10 #26 0.000 H11 #27 0.000 # fchar O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 N1 #4 0.000 N2 #5 0.000 N3 #6 0.000 N4 #7 0.000 N5 #8 0.000 C1 #9 0.000 C2 #10 0.000 C3 #11 0.000 C4 #12 0.000 C5 #13 0.000 C6 #14 0.000 C7 #15 0.000 C8 #16 0.000 H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000 H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 H10 #26 0.000 H11 #27 0.000 model SOHXOC RING 1 HAS 1 SUBRINGS SUBRING 1 has 4 PI electrons # ty C1 #1 57 C2 #2 3 C3 #3 1 C4 #4 2 C5 #5 2 C6 #6 1 C7 #7 3 C8 #8 57 N1 #9 56 N2 #10 56 N3 #11 56 N4 #12 9 N5 #13 9 N6 #14 56 N7 #15 56 N8 #16 56 H1 #17 36 H2 #18 5 H3 #19 36 H4 #20 36 H5 #21 36 H6 #22 36 H7 #23 5 H8 #24 5 H9 #25 5 H10 #26 5 H11 #27 5 H12 #28 5 H13 #29 36 H14 #30 36 H15 #31 36 H16 #32 36 # symb C1 #1 CGD+ C2 #2 C=N C3 #3 CR C4 #4 C=C C5 #5 C=C C6 #6 CR C7 #7 C=N C8 #8 CGD+ N1 #9 NGD+ N2 #10 NGD+ N3 #11 NGD+ N4 #12 N=C N5 #13 N=C N6 #14 NGD+ N7 #15 NGD+ N8 #16 NGD+ H1 #17 HGD+ H2 #18 HC H3 #19 HGD+ H4 #20 HGD+ H5 #21 HGD+ H6 #22 HGD+ H7 #23 HC H8 #24 HC H9 #25 HC H10 #26 HC H11 #27 HC H12 #28 HC H13 #29 HGD+ H14 #30 HGD+ H15 #31 HGD+ H16 #32 HGD+ # char C1 #1 1.200 C2 #2 0.375 C3 #3 0.061 C4 #4 0.029 C5 #5 0.165 C6 #6 0.138 C7 #7 0.376 C8 #8 1.200 N1 #9 -0.967 N2 #10 -0.967 N3 #11 -0.649 N4 #12 -0.318 N5 #13 -0.318 N6 #14 -0.502 N7 #15 -0.967 N8 #16 -0.967 H1 #17 0.450 H2 #18 0.060 H3 #19 0.450 H4 #20 0.450 H5 #21 0.450 H6 #22 0.450 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 H10 #26 0.000 H11 #27 0.000 H12 #28 0.000 H13 #29 0.450 H14 #30 0.450 H15 #31 0.450 H16 #32 0.450 # fchar C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 N1 #9 0.333 N2 #10 0.333 N3 #11 0.333 N4 #12 0.000 N5 #13 0.000 N6 #14 0.333 N7 #15 0.333 N8 #16 0.333 H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000 H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 H10 #26 0.000 H11 #27 0.000 H12 #28 0.000 H13 #29 0.000 H14 #30 0.000 H15 #31 0.000 H16 #32 0.000 model SOJNEK RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 1 PI PAIR ON SP2-N 4 SUBRING 1 has 6 PI electrons # ty S1 #1 15 C1 #2 3 N1 #3 9 N2 #4 40 C2 #5 3 S2 #6 18 O1 #7 32 N3 #8 43 O2 #9 32 C3 #10 1 N4 #11 9 C4 #12 3 O3 #13 7 C5 #14 1 H1 #15 28 H2 #16 28 H3 #17 5 H4 #18 5 H5 #19 5 H6 #20 5 H7 #21 5 H8 #22 5 # symb S1 #1 S C1 #2 C=N N1 #3 N=C N2 #4 NC=N C2 #5 C=N S2 #6 SO2N O1 #7 O2S N3 #8 NSO2 O2 #9 O2S C3 #10 CR N4 #11 N=C C4 #12 C=ON O3 #13 O=CN C5 #14 CR H1 #15 HNSO H2 #16 HNSO H3 #17 HC H4 #18 HC H5 #19 HC H6 #20 HC H7 #21 HC H8 #22 HC # char S1 #1 -0.282 C1 #2 0.614 N1 #3 -0.492 N2 #4 -0.377 C2 #5 0.641 S2 #6 1.415 O1 #7 -0.650 N3 #8 -0.978 O2 #9 -0.650 C3 #10 0.369 N4 #11 -0.661 C4 #12 0.720 O3 #13 -0.570 C5 #14 0.061 H1 #15 0.420 H2 #16 0.420 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 # fchar S1 #1 0.000 C1 #2 0.000 N1 #3 0.000 N2 #4 0.000 C2 #5 0.000 S2 #6 0.000 O1 #7 0.000 N3 #8 0.000 O2 #9 0.000 C3 #10 0.000 N4 #11 0.000 C4 #12 0.000 O3 #13 0.000 C5 #14 0.000 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 model SOMKIO RING 1 HAS 2 SUBRINGS SUBRING 2 IS A 4-MEMBERED RING PI PAIR ON SP2-N 4 SUBRING 1 has 2 PI electrons # ty S1 #1 17 BR1 #2 13 BR2 #3 13 N1 #4 10 N2 #5 42 O1 #6 7 O2 #7 7 C1 #8 1 C2 #9 1 C3 #10 20 C4 #11 20 C5 #12 3 C6 #13 4 C7 #14 1 C8 #15 1 H1 #16 5 H2 #17 5 H3 #18 5 H4 #19 5 H5 #20 5 H6 #21 5 H7 #22 5 H8 #23 5 # symb S1 #1 S=O BR1 #2 BR BR2 #3 BR N1 #4 NC=O N2 #5 NSP O1 #6 O=S O2 #7 O=CN C1 #8 CR C2 #9 CR C3 #10 CR4R C4 #11 CR4R C5 #12 C=ON C6 #13 CSP C7 #14 CR C8 #15 CR H1 #16 HC H2 #17 HC H3 #18 HC H4 #19 HC H5 #20 HC H6 #21 HC H7 #22 HC H8 #23 HC # char S1 #1 0.135 BR1 #2 -0.219 BR2 #3 -0.219 N1 #4 -0.585 N2 #5 -0.557 O1 #6 -0.500 O2 #7 -0.570 C1 #8 0.194 C2 #9 0.500 C3 #10 0.397 C4 #11 0.491 C5 #12 0.577 C6 #13 0.357 C7 #14 0.000 C8 #15 0.000 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 # fchar S1 #1 0.000 BR1 #2 0.000 BR2 #3 0.000 N1 #4 0.000 N2 #5 0.000 O1 #6 0.000 O2 #7 0.000 C1 #8 0.000 C2 #9 0.000 C3 #10 0.000 C4 #11 0.000 C5 #12 0.000 C6 #13 0.000 C7 #14 0.000 C8 #15 0.000 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 model SONZIE RING 1 HAS 3 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 4 SUBRING 2 has 4 PI electrons SUBRING 3 has 2 PI electrons SUBRING 1 IS AROMATIC # ty S1 #1 44 N1 #2 66 N2 #3 40 N3 #4 8 C1 #5 63 C2 #6 64 C3 #7 63 C4 #8 1 C5 #9 1 C6 #10 1 C7 #11 2 C8 #12 2 C9 #13 1 C10 #14 1 C11 #15 1 C12 #16 1 C13 #17 1 H2 #18 5 H3 #19 5 H4 #20 28 H5 #21 28 H6 #22 5 H7 #23 5 H8 #24 5 H9 #25 5 H10 #26 5 H11 #27 5 H12 #28 5 H13 #29 5 H14 #30 5 H15 #31 5 H16 #32 5 H17 #33 5 H18 #34 5 H19 #35 5 H20 #36 5 # symb S1 #1 STHI N1 #2 N5B N2 #3 NC=N N3 #4 NR C1 #5 C5A C2 #6 C5B C3 #7 C5A C4 #8 CR C5 #9 CR C6 #10 CR C7 #11 C=C C8 #12 C=C C9 #13 CR C10 #14 CR C11 #15 CR C12 #16 CR C13 #17 CR H2 #18 HC H3 #19 HC H4 #20 HNCN H5 #21 HNCN H6 #22 HC H7 #23 HC H8 #24 HC H9 #25 HC H10 #26 HC H11 #27 HC H12 #28 HC H13 #29 HC H14 #30 HC H15 #31 HC H16 #32 HC H17 #33 HC H18 #34 HC H19 #35 HC H20 #36 HC # char S1 #1 -0.080 N1 #2 -0.565 N2 #3 -0.884 N3 #4 -0.810 C1 #5 0.462 C2 #6 0.181 C3 #7 -0.140 C4 #8 0.180 C5 #9 0.000 C6 #10 0.408 C7 #11 -0.092 C8 #12 -0.288 C9 #13 0.138 C10 #14 0.270 C11 #15 0.270 C12 #16 0.000 C13 #17 0.000 H2 #18 0.000 H3 #19 0.150 H4 #20 0.400 H5 #21 0.400 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 H10 #26 0.000 H11 #27 0.000 H12 #28 0.000 H13 #29 0.000 H14 #30 0.000 H15 #31 0.000 H16 #32 0.000 H17 #33 0.000 H18 #34 0.000 H19 #35 0.000 H20 #36 0.000 # fchar S1 #1 0.000 N1 #2 0.000 N2 #3 0.000 N3 #4 0.000 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000 C9 #13 0.000 C10 #14 0.000 C11 #15 0.000 C12 #16 0.000 C13 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000 H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 H10 #26 0.000 H11 #27 0.000 H12 #28 0.000 H13 #29 0.000 H14 #30 0.000 H15 #31 0.000 H16 #32 0.000 H17 #33 0.000 H18 #34 0.000 H19 #35 0.000 H20 #36 0.000 model SOPZEC RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 4-MEMBERED RING # ty S1 #1 15 S2 #2 15 O1 #3 7 N1 #4 42 N2 #5 42 C1 #6 30 C2 #7 30 C3 #8 2 C4 #9 4 C5 #10 4 C6 #11 2 C7 #12 3 C8 #13 1 H1 #14 5 H2 #15 5 H3 #16 5 H4 #17 5 # symb S1 #1 S S2 #2 S O1 #3 O=CR N1 #4 NSP N2 #5 NSP C1 #6 CE4R C2 #7 CE4R C3 #8 C=C C4 #9 CSP C5 #10 CSP C6 #11 C=C C7 #12 C=OR C8 #13 CR H1 #14 HC H2 #15 HC H3 #16 HC H4 #17 HC # char S1 #1 -0.140 S2 #2 -0.140 O1 #3 -0.570 N1 #4 -0.557 N2 #5 -0.557 C1 #6 0.109 C2 #7 0.109 C3 #8 0.161 C4 #9 0.492 C5 #10 0.492 C6 #11 -0.105 C7 #12 0.495 C8 #13 0.061 H1 #14 0.150 H2 #15 0.000 H3 #16 0.000 H4 #17 0.000 # fchar S1 #1 0.000 S2 #2 0.000 O1 #3 0.000 N1 #4 0.000 N2 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000 C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 C7 #12 0.000 C8 #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000 H4 #17 0.000 model SORBIK RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 6 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty CL1 #1 12 CL2 #2 12 O1 #3 32 O2 #4 32 N1 #5 45 N2 #6 39 N3 #7 65 N4 #8 66 C1 #9 37 C2 #10 37 C3 #11 37 C4 #12 37 C5 #13 37 C6 #14 37 C7 #15 63 C8 #16 64 H1 #17 5 H2 #18 5 H3 #19 5 H4 #20 5 # symb CL1 #1 CL CL2 #2 CL O1 #3 O2N O2 #4 O2N N1 #5 NO2 N2 #6 NPYL N3 #7 N5A N4 #8 N5B C1 #9 CB C2 #10 CB C3 #11 CB C4 #12 CB C5 #13 CB C6 #14 CB C7 #15 C5A C8 #16 C5B H1 #17 HC H2 #18 HC H3 #19 HC H4 #20 HC # char CL1 #1 -0.124 CL2 #2 -0.123 O1 #3 -0.520 O2 #4 -0.520 N1 #5 0.907 N2 #6 0.593 N3 #7 -0.707 N4 #8 -0.565 C1 #9 0.133 C2 #10 -0.150 C3 #11 -0.150 C4 #12 -0.023 C5 #13 -0.150 C6 #14 -0.150 C7 #15 0.310 C8 #16 0.639 H1 #17 0.150 H2 #18 0.150 H3 #19 0.150 H4 #20 0.150 # fchar CL1 #1 0.000 CL2 #2 0.000 O1 #3 0.000 O2 #4 0.000 N1 #5 0.000 N2 #6 0.000 N3 #7 0.000 N4 #8 0.000 C1 #9 0.000 C2 #10 0.000 C3 #11 0.000 C4 #12 0.000 C5 #13 0.000 C6 #14 0.000 C7 #15 0.000 C8 #16 0.000 H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000 model SURDOX02 # ty S1 #1 18 C1 #2 3 N1 #3 10 O1 #4 32 H1 #5 28 H2 #6 28 O1B #7 32 N1B #8 10 H1B #9 28 H2B #10 28 # symb S1 #1 =SO2 C1 #2 CSO2 N1 #3 NC=S O1 #4 O2S H1 #5 HNCS H2 #6 HNCS O1B #7 O2S N1B #8 NC=S H1B #9 HNCS H2B #10 HNCS # char S1 #1 1.277 C1 #2 0.143 N1 #3 -0.800 O1 #4 -0.650 H1 #5 0.370 H2 #6 0.370 O1B #7 -0.650 N1B #8 -0.800 H1B #9 0.370 H2B #10 0.370 # fchar S1 #1 0.000 C1 #2 0.000 N1 #3 0.000 O1 #4 0.000 H1 #5 0.000 H2 #6 0.000 O1B #7 0.000 N1B #8 0.000 H1B #9 0.000 H2B #10 0.000 model TACGIN RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 9 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS PI PAIR ON SP2-N 1 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty N1 #1 39 N2 #2 65 C1 #3 64 C2 #4 64 C3 #5 63 N3 #6 45 O1 #7 32 O2 #8 32 N4 #9 39 N5 #10 65 C4 #11 64 C5 #12 64 C6 #13 63 N6 #14 45 O3 #15 32 O4 #16 32 C7 #17 1 H1 #18 5 H2 #19 5 H3 #20 5 H4 #21 5 H5 #22 5 H6 #23 5 # symb N1 #1 NPYL N2 #2 N5A C1 #3 C5B C2 #4 C5B C3 #5 C5A N3 #6 NO2 O1 #7 O2N O2 #8 O2N N4 #9 NPYL N5 #10 N5A C4 #11 C5B C5 #12 C5B C6 #13 C5A N6 #14 NO2 O3 #15 O2N O4 #16 O2N C7 #17 CR H1 #18 HC H2 #19 HC H3 #20 HC H4 #21 HC H5 #22 HC H6 #23 HC # char N1 #1 0.314 N2 #2 -0.707 C1 #3 0.139 C2 #4 0.079 C3 #5 -0.302 N3 #6 0.961 O1 #7 -0.520 O2 #8 -0.520 N4 #9 0.314 N5 #10 -0.707 C4 #11 0.139 C5 #12 0.079 C6 #13 -0.302 N6 #14 0.961 O3 #15 -0.520 O4 #16 -0.520 C7 #17 0.511 H1 #18 0.150 H2 #19 0.150 H3 #20 0.150 H4 #21 0.150 H5 #22 0.000 H6 #23 0.000 # fchar N1 #1 0.000 N2 #2 0.000 C1 #3 0.000 C2 #4 0.000 C3 #5 0.000 N3 #6 0.000 O1 #7 0.000 O2 #8 0.000 N4 #9 0.000 N5 #10 0.000 C4 #11 0.000 C5 #12 0.000 C6 #13 0.000 N6 #14 0.000 O3 #15 0.000 O4 #16 0.000 C7 #17 0.000 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000 H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 model TACLEO RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 4-MEMBERED RING RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty C1 #1 20 C2 #2 37 C3 #3 20 C4 #4 20 C5 #5 41 C6 #6 1 C7 #7 37 C8 #8 37 C9 #9 37 C10 #10 37 N1 #11 34 N2 #12 38 O1 #13 32 O2 #14 32 O3 #15 6 H1 #16 21 H2 #17 5 H3 #18 36 H4 #19 36 H5 #20 5 H6 #21 5 H7 #22 5 H8 #23 5 H11 #24 5 H12 #25 5 H13 #26 5 H14 #27 5 # symb C1 #1 CR4R C2 #2 CB C3 #3 CR4R C4 #4 CR4R C5 #5 CO2M C6 #6 CR C7 #7 CB C8 #8 CB C9 #9 CB C10 #10 CB N1 #11 NR+ N2 #12 NPYD O1 #13 O2CM O2 #14 O2CM O3 #15 OR H1 #16 HOR H2 #17 HC H3 #18 HNR+ H4 #19 HNR+ H5 #20 HC H6 #21 HC H7 #22 HC H8 #23 HC H11 #24 HC H12 #25 HC H13 #26 HC H14 #27 HC # char C1 #1 0.401 C2 #2 -0.150 C3 #3 0.000 C4 #4 0.472 C5 #5 0.871 C6 #6 0.423 C7 #7 -0.143 C8 #8 -0.150 C9 #9 0.160 C10 #10 0.160 N1 #11 -0.844 N2 #12 -0.620 O1 #13 -0.900 O2 #14 -0.900 O3 #15 -0.680 H1 #16 0.400 H2 #17 0.150 H3 #18 0.450 H4 #19 0.450 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H11 #24 0.000 H12 #25 0.150 H13 #26 0.150 H14 #27 0.150 # fchar C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 C10 #10 0.000 N1 #11 1.000 N2 #12 0.000 O1 #13 -0.500 O2 #14 -0.500 O3 #15 0.000 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H11 #24 0.000 H12 #25 0.000 H13 #26 0.000 H14 #27 0.000 model TAFKIU RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 6 PI PAIR ON SP2-N 5 SUBRING 1 has 4 PI electrons PI PAIR ON O OR S 11 SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC # ty C1 #1 64 C2 #2 64 C3 #3 1 C4 #4 1 N1 #5 40 N2 #6 40 N3 #7 65 N4 #8 65 N5 #9 46 N6 #10 46 O1 #11 59 O2 #12 7 O3 #13 7 H1 #14 5 H2 #15 5 H3 #16 5 H4 #17 5 # symb C1 #1 C5B C2 #2 C5B C3 #3 CR C4 #4 CR N1 #5 NC=N N2 #6 NC=N N3 #7 N5A N4 #8 N5A N5 #9 N=O N6 #10 N=O O1 #11 OFUR O2 #12 O=N O3 #13 O=N H1 #14 HC H2 #15 HC H3 #16 HC H4 #17 HC # char C1 #1 0.372 C2 #2 0.372 C3 #3 0.369 C4 #4 0.369 N1 #5 -0.287 N2 #6 -0.287 N3 #7 -0.410 N4 #8 -0.410 N5 #9 -0.003 N6 #10 -0.003 O1 #11 0.242 O2 #12 -0.162 O3 #13 -0.162 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000 H4 #17 0.000 # fchar C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 N1 #5 0.000 N2 #6 0.000 N3 #7 0.000 N4 #8 0.000 N5 #9 0.000 N6 #10 0.000 O1 #11 0.000 O2 #12 0.000 O3 #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000 H4 #17 0.000 model TAFXIH RING 1 HAS 3 SUBRINGS SUBRING 1 has 0 PI electrons SUBRING 2 has 0 PI electrons SUBRING 3 has 6 PI electrons SUBRING 3 IS AROMATIC # ty C1 #1 1 C2 #2 1 C3 #3 1 C4 #4 1 C5 #5 1 C6 #6 1 C7 #7 37 C8 #8 37 C9 #9 37 C10 #10 37 C11 #11 37 C12 #12 37 BR1 #13 13 BR2 #14 13 BR3 #15 13 BR4 #16 13 BR5 #17 13 H1 #18 5 H2 #19 5 H3 #20 5 H4 #21 5 H5 #22 5 H6 #23 5 H7 #24 5 H8 #25 5 H9 #26 5 # symb C1 #1 CR C2 #2 CR C3 #3 CR C4 #4 CR C5 #5 CR C6 #6 CR C7 #7 CB C8 #8 CB C9 #9 CB C10 #10 CB C11 #11 CB C12 #12 CB BR1 #13 BR BR2 #14 BR BR3 #15 BR BR4 #16 BR BR5 #17 BR H1 #18 HC H2 #19 HC H3 #20 HC H4 #21 HC H5 #22 HC H6 #23 HC H7 #24 HC H8 #25 HC H9 #26 HC # char C1 #1 0.460 C2 #2 0.143 C3 #3 0.230 C4 #4 0.143 C5 #5 0.230 C6 #6 0.230 C7 #7 -0.143 C8 #8 -0.150 C9 #9 -0.143 C10 #10 -0.150 C11 #11 -0.150 C12 #12 -0.150 BR1 #13 -0.230 BR2 #14 -0.230 BR3 #15 -0.230 BR4 #16 -0.230 BR5 #17 -0.230 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000 H4 #21 0.000 H5 #22 0.000 H6 #23 0.150 H7 #24 0.150 H8 #25 0.150 H9 #26 0.150 # fchar C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 C10 #10 0.000 C11 #11 0.000 C12 #12 0.000 BR1 #13 0.000 BR2 #14 0.000 BR3 #15 0.000 BR4 #16 0.000 BR5 #17 0.000 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000 H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000 H8 #25 0.000 H9 #26 0.000 model TAFZIJ RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty CL1 #1 12 S1 #2 15 O1 #3 32 O2 #4 32 N1 #5 45 C1 #6 37 C2 #7 37 C3 #8 37 C4 #9 37 C5 #10 37 C6 #11 37 H1 #12 5 H2 #13 5 H3 #14 5 H4 #15 5 # symb CL1 #1 CL S1 #2 S O1 #3 O2N O2 #4 O2N N1 #5 NO2 C1 #6 CB C2 #7 CB C3 #8 CB C4 #9 CB C5 #10 CB C6 #11 CB H1 #12 HC H2 #13 HC H3 #14 HC H4 #15 HC # char CL1 #1 -0.068 S1 #2 -0.034 O1 #3 -0.520 O2 #4 -0.520 N1 #5 0.907 C1 #6 0.102 C2 #7 0.133 C3 #8 -0.150 C4 #9 -0.150 C5 #10 -0.150 C6 #11 -0.150 H1 #12 0.150 H2 #13 0.150 H3 #14 0.150 H4 #15 0.150 # fchar CL1 #1 0.000 S1 #2 0.000 O1 #3 0.000 O2 #4 0.000 N1 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000 C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 H1 #12 0.000 H2 #13 0.000 H3 #14 0.000 H4 #15 0.000 model TAGVIG RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 1 PI PAIR ON SP2-N 3 SUBRING 1 has 6 PI electrons # ty N1 #1 10 C1 #2 3 N2 #3 10 C2 #4 3 C3 #5 2 C4 #6 2 C5 #7 41 O1 #8 7 O2 #9 7 O3 #10 32 O4 #11 32 H1 #12 28 H2 #13 28 H3 #14 5 # symb N1 #1 NC=O C1 #2 CONN N2 #3 NC=O C2 #4 C=ON C3 #5 C=C C4 #6 C=C C5 #7 CO2M O1 #8 O=CN O2 #9 O=CN O3 #10 O2CM O4 #11 O2CM H1 #12 HNCO H2 #13 HNCO H3 #14 HC # char N1 #1 -0.539 C1 #2 0.690 N2 #3 -0.490 C2 #4 0.616 C3 #5 -0.236 C4 #6 -0.041 C5 #7 1.050 O1 #8 -0.570 O2 #9 -0.570 O3 #10 -0.900 O4 #11 -0.900 H1 #12 0.370 H2 #13 0.370 H3 #14 0.150 # fchar N1 #1 0.000 C1 #2 0.000 N2 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 O1 #8 0.000 O2 #9 0.000 O3 #10 -0.500 O4 #11 -0.500 H1 #12 0.000 H2 #13 0.000 H3 #14 0.000 model TAHMOE # ty C1 #1 3 C2 #2 1 C3 #3 4 C4 #4 1 C5 #5 1 N1 #6 9 N2 #7 9 N3 #8 42 N4 #9 10 O1 #10 7 H1 #11 28 H2 #12 28 H3 #13 5 H4 #14 5 H5 #15 5 H6 #16 5 H7 #17 5 H8 #18 5 # symb C1 #1 CONN C2 #2 CR C3 #3 CSP C4 #4 CR C5 #5 CR N1 #6 N=N N2 #7 N=N N3 #8 NSP N4 #9 NC=O O1 #10 O=CN H1 #11 HNCO H2 #12 HNCO H3 #13 HC H4 #14 HC H5 #15 HC H6 #16 HC H7 #17 HC H8 #18 HC # char C1 #1 0.841 C2 #2 0.446 C3 #3 0.357 C4 #4 0.000 C5 #5 0.000 N1 #6 -0.211 N2 #7 -0.246 N3 #8 -0.557 N4 #9 -0.800 O1 #10 -0.570 H1 #11 0.370 H2 #12 0.370 H3 #13 0.000 H4 #14 0.000 H5 #15 0.000 H6 #16 0.000 H7 #17 0.000 H8 #18 0.000 # fchar C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 N1 #6 0.000 N2 #7 0.000 N3 #8 0.000 N4 #9 0.000 O1 #10 0.000 H1 #11 0.000 H2 #12 0.000 H3 #13 0.000 H4 #14 0.000 H5 #15 0.000 H6 #16 0.000 H7 #17 0.000 H8 #18 0.000 model TAJPUP RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty O1 #1 6 O2 #2 32 O3 #3 32 N1 #4 58 N2 #5 38 N3 #6 40 N4 #7 45 C1 #8 37 C2 #9 37 C3 #10 37 C4 #11 37 C5 #12 37 C6 #13 37 C7 #14 37 C8 #15 37 C9 #16 37 C10 #17 37 H1 #18 5 H2 #19 5 H3 #20 5 H4 #21 5 H5 #22 5 H6 #23 5 H7 #24 5 H8 #25 28 H9 #26 28 # symb O1 #1 OC=N O2 #2 O2N O3 #3 O2N N1 #4 NPD+ N2 #5 NPYD N3 #6 NC=C N4 #7 NO2 C1 #8 CB C2 #9 CB C3 #10 CB C4 #11 CB C5 #12 CB C6 #13 CB C7 #14 CB C8 #15 CB C9 #16 CB C10 #17 CB H1 #18 HC H2 #19 HC H3 #20 HC H4 #21 HC H5 #22 HC H6 #23 HC H7 #24 HC H8 #25 HNCC H9 #26 HNCC # char O1 #1 0.162 O2 #2 -0.520 O3 #3 -0.520 N1 #4 0.033 N2 #5 -0.620 N3 #6 -0.900 N4 #7 0.907 C1 #8 0.211 C2 #9 -0.150 C3 #10 0.100 C4 #11 -0.150 C5 #12 0.211 C6 #13 0.393 C7 #14 -0.150 C8 #15 -0.150 C9 #16 0.133 C10 #17 0.160 H1 #18 0.150 H2 #19 0.150 H3 #20 0.150 H4 #21 0.150 H5 #22 0.150 H6 #23 0.150 H7 #24 0.150 H8 #25 0.400 H9 #26 0.400 # fchar O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 N1 #4 1.000 N2 #5 0.000 N3 #6 0.000 N4 #7 0.000 C1 #8 0.000 C2 #9 0.000 C3 #10 0.000 C4 #11 0.000 C5 #12 0.000 C6 #13 0.000 C7 #14 0.000 C8 #15 0.000 C9 #16 0.000 C10 #17 0.000 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000 H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000 H8 #25 0.000 H9 #26 0.000 model TAJSUS RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 15 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty C1 #1 41 C2 #2 1 C3 #3 78 C4 #4 80 C5 #5 3 C6 #6 1 C7 #7 37 C8 #8 37 C9 #9 37 C10 #10 37 C11 #11 37 C12 #12 37 N1 #13 81 N2 #14 79 N3 #15 81 N4 #16 9 O1 #17 32 O2 #18 32 O3 #19 35 H1 #20 5 H2 #21 5 H3 #22 5 H4 #23 5 H5 #24 5 H6 #25 5 H7 #26 5 H8 #27 5 H9 #28 5 H10 #29 5 H11 #30 5 # symb C1 #1 CO2M C2 #2 CR C3 #3 C5 C4 #4 CIM+ C5 #5 C=N C6 #6 CR C7 #7 CB C8 #8 CB C9 #9 CB C10 #10 CB C11 #11 CB C12 #12 CB N1 #13 NIM+ N2 #14 N5 N3 #15 NIM+ N4 #16 N=C O1 #17 O2CM O2 #18 O2CM O3 #19 OM2 H1 #20 HC H2 #21 HC H3 #22 HC H4 #23 HC H5 #24 HC H6 #25 HC H7 #26 HC H8 #27 HC H9 #28 HC H10 #29 HC H11 #30 HC # char C1 #1 0.906 C2 #2 0.408 C3 #3 0.503 C4 #4 0.650 C5 #5 0.250 C6 #6 0.204 C7 #7 -0.143 C8 #8 -0.150 C9 #9 -0.150 C10 #10 -0.150 C11 #11 -0.150 C12 #12 -0.150 N1 #13 -0.457 N2 #14 -0.260 N3 #15 -0.458 N4 #16 -0.242 O1 #17 -0.900 O2 #18 -0.900 O3 #19 -0.861 H1 #20 0.000 H2 #21 0.000 H3 #22 0.150 H4 #23 0.150 H5 #24 0.000 H6 #25 0.000 H7 #26 0.150 H8 #27 0.150 H9 #28 0.150 H10 #29 0.150 H11 #30 0.150 # fchar C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 C10 #10 0.000 C11 #11 0.000 C12 #12 0.000 N1 #13 0.500 N2 #14 0.000 N3 #15 0.500 N4 #16 0.000 O1 #17 -0.500 O2 #18 -0.500 O3 #19 -1.000 H1 #20 0.000 H2 #21 0.000 H3 #22 0.000 H4 #23 0.000 H5 #24 0.000 H6 #25 0.000 H7 #26 0.000 H8 #27 0.000 H9 #28 0.000 H10 #29 0.000 H11 #30 0.000 model TAJVUV RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty S1 #1 44 S2 #2 72 N1 #3 65 N2 #4 66 N3 #5 66 C1 #6 63 # symb S1 #1 STHI S2 #2 SM N1 #3 N5A N2 #4 N5B N3 #5 N5B C1 #6 C5A # char S1 #1 0.181 S2 #2 -0.900 N1 #3 -0.221 N2 #4 0.000 N3 #5 -0.338 C1 #6 0.278 # fchar S1 #1 0.000 S2 #2 -1.000 N1 #3 0.000 N2 #4 0.000 N3 #5 0.000 C1 #6 0.000 model TAJWAC RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty S1 #1 44 S2 #2 15 O1 #3 7 N1 #4 65 N2 #5 66 N3 #6 66 C1 #7 63 C2 #8 3 C3 #9 37 C4 #10 37 C5 #11 37 C6 #12 37 C7 #13 37 C8 #14 37 H1 #15 5 H2 #16 5 H3 #17 5 H4 #18 5 H5 #19 5 # symb S1 #1 STHI S2 #2 S O1 #3 O=C N1 #4 N5A N2 #5 N5B N3 #6 N5B C1 #7 C5A C2 #8 C=OS C3 #9 CB C4 #10 CB C5 #11 CB C6 #12 CB C7 #13 CB C8 #14 CB H1 #15 HC H2 #16 HC H3 #17 HC H4 #18 HC H5 #19 HC # char S1 #1 0.181 S2 #2 -0.197 O1 #3 -0.570 N1 #4 -0.221 N2 #5 0.000 N3 #6 -0.338 C1 #7 0.434 C2 #8 0.625 C3 #9 0.086 C4 #10 -0.150 C5 #11 -0.150 C6 #12 -0.150 C7 #13 -0.150 C8 #14 -0.150 H1 #15 0.150 H2 #16 0.150 H3 #17 0.150 H4 #18 0.150 H5 #19 0.150 # fchar S1 #1 0.000 S2 #2 0.000 O1 #3 0.000 N1 #4 0.000 N2 #5 0.000 N3 #6 0.000 C1 #7 0.000 C2 #8 0.000 C3 #9 0.000 C4 #10 0.000 C5 #11 0.000 C6 #12 0.000 C7 #13 0.000 C8 #14 0.000 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 model TAKHES RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 4-MEMBERED RING # ty CL1 #1 12 CL2 #2 12 CL3 #3 12 CL4 #4 12 C1 #5 2 C2 #6 30 C3 #7 20 C2B #8 30 C3B #9 20 C1B #10 2 CL3B #11 12 CL4B #12 12 CL1B #13 12 CL2B #14 12 # symb CL1 #1 CL CL2 #2 CL CL3 #3 CL CL4 #4 CL C1 #5 C=C C2 #6 CE4R C3 #7 CR4R C2B #8 CE4R C3B #9 CR4R C1B #10 C=C CL3B #11 CL CL4B #12 CL CL1B #13 CL CL2B #14 CL # char CL1 #1 -0.140 CL2 #2 -0.140 CL3 #3 -0.290 CL4 #4 -0.290 C1 #5 0.311 C2 #6 -0.169 C3 #7 0.718 C2B #8 -0.169 C3B #9 0.718 C1B #10 0.311 CL3B #11 -0.290 CL4B #12 -0.290 CL1B #13 -0.140 CL2B #14 -0.140 # fchar CL1 #1 0.000 CL2 #2 0.000 CL3 #3 0.000 CL4 #4 0.000 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C2B #8 0.000 C3B #9 0.000 C1B #10 0.000 CL3B #11 0.000 CL4B #12 0.000 CL1B #13 0.000 CL2B #14 0.000 model TAMMAV RING 1 HAS 2 SUBRINGS PI PAIR ON DICOORD N 5 SUBRING 1 has 2 PI electrons SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC EXOCYCLIC MULT BOND 11 10 EXOCYCLIC MULT BOND 6 7 # ty S1 #1 18 S2 #2 16 O1 #3 32 O2 #4 32 N1 #5 62 C1 #6 37 C2 #7 37 C3 #8 37 C4 #9 37 C5 #10 37 C6 #11 37 C7 #12 3 H2 #13 5 H3 #14 5 H4 #15 5 H5 #16 5 # symb S1 #1 SO2N S2 #2 S=C O1 #3 O2S O2 #4 O2S N1 #5 NM C1 #6 CB C2 #7 CB C3 #8 CB C4 #9 CB C5 #10 CB C6 #11 CB C7 #12 C=S H2 #13 HC H3 #14 HC H4 #15 HC H5 #16 HC # char S1 #1 0.849 S2 #2 -0.380 O1 #3 -0.650 O2 #4 -0.650 N1 #5 -0.320 C1 #6 -0.009 C2 #7 -0.150 C3 #8 -0.150 C4 #9 -0.150 C5 #10 -0.150 C6 #11 0.086 C7 #12 0.074 H2 #13 0.150 H3 #14 0.150 H4 #15 0.150 H5 #16 0.150 # fchar S1 #1 0.000 S2 #2 0.000 O1 #3 0.000 O2 #4 0.000 N1 #5 -1.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000 C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 C7 #12 0.000 H2 #13 0.000 H3 #14 0.000 H4 #15 0.000 H5 #16 0.000 model TANHAR RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty C1 #1 22 C2 #2 2 C3 #3 2 C4 #4 4 C5 #5 37 C6 #6 37 C7 #7 37 C8 #8 37 C9 #9 37 C10 #10 37 N1 #11 42 N2 #12 45 O1 #13 32 O2 #14 32 H1 #15 5 H2 #16 5 H3 #17 5 H4 #18 5 H5 #19 5 H6 #20 5 # symb C1 #1 CR3R C2 #2 C=C C3 #3 C=C C4 #4 CSP C5 #5 CB C6 #6 CB C7 #7 CB C8 #8 CB C9 #9 CB C10 #10 CB N1 #11 NSP N2 #12 NO2 O1 #13 O2N O2 #14 O2N H1 #15 HC H2 #16 HC H3 #17 HC H4 #18 HC H5 #19 HC H6 #20 HC # char C1 #1 0.350 C2 #2 -0.068 C3 #3 -0.190 C4 #4 0.452 C5 #5 0.028 C6 #6 -0.150 C7 #7 -0.150 C8 #8 -0.150 C9 #9 -0.150 C10 #10 -0.150 N1 #11 -0.557 N2 #12 0.875 O1 #13 -0.520 O2 #14 -0.520 H1 #15 0.150 H2 #16 0.150 H3 #17 0.150 H4 #18 0.150 H5 #19 0.150 H6 #20 0.150 # fchar C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 C10 #10 0.000 N1 #11 0.000 N2 #12 0.000 O1 #13 0.000 O2 #14 0.000 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 model TAPJUP RING 1 HAS 3 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 2 has 2 PI electrons PI PAIR ON O OR S 10 SUBRING 3 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 3 IS AROMATIC # ty C1 #1 37 C2 #2 37 C3 #3 37 C4 #4 37 C5 #5 37 C6 #6 1 C7 #7 64 C8 #8 63 O1 #9 35 O2 #10 59 N1 #11 65 N2 #12 81 C9 #13 37 O3 #14 6 C10 #15 1 H1 #16 5 H2 #17 5 H3 #18 5 H4 #19 5 H5 #20 5 H6 #21 5 H7 #22 5 H8 #23 21 # symb C1 #1 CB C2 #2 CB C3 #3 CB C4 #4 CB C5 #5 CB C6 #6 CR C7 #7 C5B C8 #8 C5A O1 #9 OM2 O2 #10 OFUR N1 #11 N5A N2 #12 N5B+ C9 #13 CB O3 #14 OR C10 #15 CR H1 #16 HC H2 #17 HC H3 #18 HC H4 #19 HC H5 #20 HC H6 #21 HC H7 #22 HC H8 #23 HOR # char C1 #1 -0.150 C2 #2 -0.150 C3 #3 -0.150 C4 #4 -0.150 C5 #5 -0.143 C6 #6 0.605 C7 #7 0.152 C8 #8 -0.084 O1 #9 -0.776 O2 #10 -0.019 N1 #11 -0.082 N2 #12 0.241 C9 #13 0.387 O3 #14 -0.680 C10 #15 0.000 H1 #16 0.150 H2 #17 0.150 H3 #18 0.150 H4 #19 0.150 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.400 # fchar C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 O1 #9 -1.000 O2 #10 0.000 N1 #11 0.000 N2 #12 1.000 C9 #13 0.000 O3 #14 0.000 C10 #15 0.000 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 model TAPSAE RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty N1 #1 42 N2 #2 42 N3 #3 40 C1 #4 4 C2 #5 1 C3 #6 4 C4 #7 37 C5 #8 37 C6 #9 37 C7 #10 37 C8 #11 37 C9 #12 37 H1 #13 5 H2 #14 5 H3 #15 5 H4 #16 5 H5 #17 5 H6 #18 28 H7 #19 28 # symb N1 #1 NSP N2 #2 NSP N3 #3 NC=C C1 #4 CSP C2 #5 CR C3 #6 CSP C4 #7 CB C5 #8 CB C6 #9 CB C7 #10 CB C8 #11 CB C9 #12 CB H1 #13 HC H2 #14 HC H3 #15 HC H4 #16 HC H5 #17 HC H6 #18 HNCC H7 #19 HNCC # char N1 #1 -0.557 N2 #2 -0.557 N3 #3 -0.900 C1 #4 0.357 C2 #5 0.543 C3 #6 0.357 C4 #7 -0.143 C5 #8 -0.150 C6 #9 -0.150 C7 #10 0.100 C8 #11 -0.150 C9 #12 -0.150 H1 #13 0.000 H2 #14 0.150 H3 #15 0.150 H4 #16 0.150 H5 #17 0.150 H6 #18 0.400 H7 #19 0.400 # fchar N1 #1 0.000 N2 #2 0.000 N3 #3 0.000 C1 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 C9 #12 0.000 H1 #13 0.000 H2 #14 0.000 H3 #15 0.000 H4 #16 0.000 H5 #17 0.000 H6 #18 0.000 H7 #19 0.000 model TCYMPH02 # ty P1 #1 26 C1 #2 1 C2 #3 4 N1 #4 42 H1 #5 5 H2 #6 5 C1C #7 1 C1D #8 1 C2C #9 4 H1C #10 5 H2C #11 5 C2D #12 4 H1D #13 5 H2D #14 5 N1C #15 42 N1D #16 42 # symb P1 #1 P C1 #2 CR C2 #3 CSP N1 #4 NSP H1 #5 HC H2 #6 HC C1C #7 CR C1D #8 CR C2C #9 CSP H1C #10 HC H2C #11 HC C2D #12 CSP H1D #13 HC H2D #14 HC N1C #15 NSP N1D #16 NSP # char P1 #1 -0.501 C1 #2 0.367 C2 #3 0.357 N1 #4 -0.557 H1 #5 0.000 H2 #6 0.000 C1C #7 0.367 C1D #8 0.367 C2C #9 0.357 H1C #10 0.000 H2C #11 0.000 C2D #12 0.357 H1D #13 0.000 H2D #14 0.000 N1C #15 -0.557 N1D #16 -0.557 # fchar P1 #1 0.000 C1 #2 0.000 C2 #3 0.000 N1 #4 0.000 H1 #5 0.000 H2 #6 0.000 C1C #7 0.000 C1D #8 0.000 C2C #9 0.000 H1C #10 0.000 H2C #11 0.000 C2D #12 0.000 H1D #13 0.000 H2D #14 0.000 N1C #15 0.000 N1D #16 0.000 model TMTCHD01 RING 1 HAS 3 SUBRINGS SUBRING 2 IS A 3-MEMBERED RING SUBRING 3 IS A 3-MEMBERED RING SUBRING 1 has 0 PI electrons # ty O1 #1 7 C1 #2 3 C2 #3 22 C3 #4 22 C4 #5 1 C5 #6 1 H1 #7 5 H2 #8 5 H3 #9 5 H4 #10 5 H5 #11 5 H6 #12 5 C1C #13 3 C3C #14 22 C2C #15 22 O1C #16 7 C5C #17 1 C4C #18 1 H4C #19 5 H5C #20 5 H6C #21 5 H1C #22 5 H2C #23 5 H3C #24 5 # symb O1 #1 O=CR C1 #2 C=OR C2 #3 CR3R C3 #4 CR3R C4 #5 CR C5 #6 CR H1 #7 HC H2 #8 HC H3 #9 HC H4 #10 HC H5 #11 HC H6 #12 HC C1C #13 C=OR C3C #14 CR3R C2C #15 CR3R O1C #16 O=CR C5C #17 CR C4C #18 CR H4C #19 HC H5C #20 HC H6C #21 HC H1C #22 HC H2C #23 HC H3C #24 HC # char O1 #1 -0.570 C1 #2 0.570 C2 #3 -0.095 C3 #4 -0.095 C4 #5 0.095 C5 #6 0.095 H1 #7 0.000 H2 #8 0.000 H3 #9 0.000 H4 #10 0.000 H5 #11 0.000 H6 #12 0.000 C1C #13 0.570 C3C #14 -0.095 C2C #15 -0.095 O1C #16 -0.570 C5C #17 0.095 C4C #18 0.095 H4C #19 0.000 H5C #20 0.000 H6C #21 0.000 H1C #22 0.000 H2C #23 0.000 H3C #24 0.000 # fchar O1 #1 0.000 C1 #2 0.000 C2 #3 0.000 C3 #4 0.000 C4 #5 0.000 C5 #6 0.000 H1 #7 0.000 H2 #8 0.000 H3 #9 0.000 H4 #10 0.000 H5 #11 0.000 H6 #12 0.000 C1C #13 0.000 C3C #14 0.000 C2C #15 0.000 O1C #16 0.000 C5C #17 0.000 C4C #18 0.000 H4C #19 0.000 H5C #20 0.000 H6C #21 0.000 H1C #22 0.000 H2C #23 0.000 H3C #24 0.000 model VABLIT RING 1 HAS 2 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 2 IS AROMATIC # ty N1 #1 38 C1 #2 37 C2 #3 37 C3 #4 37 C4 #5 37 C5 #6 37 N2 #7 38 C6 #8 37 N3 #9 38 C7 #10 37 N4 #11 40 N5 #12 8 C8 #13 1 H1 #14 5 H2 #15 5 H3 #16 5 H4 #17 5 H5 #18 28 H6 #19 23 H7 #20 5 H8 #21 5 H9 #22 5 # symb N1 #1 NPYD C1 #2 CB C2 #3 CB C3 #4 CB C4 #5 CB C5 #6 CB N2 #7 NPYD C6 #8 CB N3 #9 NPYD C7 #10 CB N4 #11 NC=N N5 #12 NR C8 #13 CR H1 #14 HC H2 #15 HC H3 #16 HC H4 #17 HC H5 #18 HNCN H6 #19 HNR H7 #20 HC H8 #21 HC H9 #22 HC # char N1 #1 -0.620 C1 #2 0.160 C2 #3 -0.150 C3 #4 -0.150 C4 #5 0.000 C5 #6 0.620 N2 #7 -0.620 C6 #8 0.470 N3 #9 -0.620 C7 #10 0.410 N4 #11 -0.511 N5 #12 -0.619 C8 #13 0.270 H1 #14 0.150 H2 #15 0.150 H3 #16 0.150 H4 #17 0.150 H5 #18 0.400 H6 #19 0.360 H7 #20 0.000 H8 #21 0.000 H9 #22 0.000 # fchar N1 #1 0.000 C1 #2 0.000 C2 #3 0.000 C3 #4 0.000 C4 #5 0.000 C5 #6 0.000 N2 #7 0.000 C6 #8 0.000 N3 #9 0.000 C7 #10 0.000 N4 #11 0.000 N5 #12 0.000 C8 #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000 H4 #17 0.000 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000 H8 #21 0.000 H9 #22 0.000 model VABROF RING 1 HAS 2 SUBRINGS PI PAIR ON O OR S 11 SUBRING 1 has 2 PI electrons PI PAIR ON O OR S 12 PI PAIR ON O OR S 13 SUBRING 2 has 4 PI electrons # ty C1 #1 1 C2 #2 1 C3 #3 1 C4 #4 1 C5 #5 3 C6 #6 1 C7 #7 1 C8 #8 1 C9 #9 1 O1 #10 6 O2 #11 6 O3 #12 6 O4 #13 6 O5 #14 7 H1 #15 5 H2 #16 5 H3 #17 5 H4 #18 5 H5 #19 5 H6 #20 5 H7 #21 5 H8 #22 5 H9 #23 5 H10 #24 5 H11 #25 5 H12 #26 5 H13 #27 5 H14 #28 5 # symb C1 #1 CR C2 #2 CR C3 #3 CR C4 #4 CR C5 #5 C=OR C6 #6 CR C7 #7 CR C8 #8 CR C9 #9 CR O1 #10 OR O2 #11 OR O3 #12 OR O4 #13 OR O5 #14 O=CR H1 #15 HC H2 #16 HC H3 #17 HC H4 #18 HC H5 #19 HC H6 #20 HC H7 #21 HC H8 #22 HC H9 #23 HC H10 #24 HC H11 #25 HC H12 #26 HC H13 #27 HC H14 #28 HC # char C1 #1 0.560 C2 #2 0.280 C3 #3 0.280 C4 #4 0.341 C5 #5 0.449 C6 #6 0.280 C7 #7 0.560 C8 #8 0.000 C9 #9 0.000 O1 #10 -0.560 O2 #11 -0.560 O3 #12 -0.560 O4 #13 -0.560 O5 #14 -0.570 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.060 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 H9 #23 0.000 H10 #24 0.000 H11 #25 0.000 H12 #26 0.000 H13 #27 0.000 H14 #28 0.000 # fchar C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 O1 #10 0.000 O2 #11 0.000 O3 #12 0.000 O4 #13 0.000 O5 #14 0.000 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 H9 #23 0.000 H10 #24 0.000 H11 #25 0.000 H12 #26 0.000 H13 #27 0.000 H14 #28 0.000 model VACRUM RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 1 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING # ty N1 #1 39 N2 #2 65 C1 #3 64 N3 #4 66 C2 #5 63 N4 #6 45 O1 #7 32 O2 #8 32 N5 #9 40 C3 #10 22 C4 #11 22 C5 #12 1 C6 #13 1 C7 #14 3 O3 #15 7 C8 #16 1 H1 #17 5 H2 #18 5 H3 #19 5 H4 #20 5 H6 #21 5 H7 #22 5 H8 #23 5 H9 #24 5 H10 #25 5 H11 #26 5 H5 #27 5 # symb N1 #1 NPYL N2 #2 N5A C1 #3 C5B N3 #4 N5B C2 #5 C5A N4 #6 NO2 O1 #7 O2N O2 #8 O2N N5 #9 NC=N C3 #10 CR3R C4 #11 CR3R C5 #12 CR C6 #13 CR C7 #14 C=OR O3 #15 O=CR C8 #16 CR H1 #17 HC H2 #18 HC H3 #19 HC H4 #20 HC H6 #21 HC H7 #22 HC H8 #23 HC H9 #24 HC H10 #25 HC H11 #26 HC H5 #27 HC # char N1 #1 0.314 N2 #2 -0.707 C1 #3 0.595 N3 #4 -0.565 C2 #5 0.271 N4 #6 0.961 O1 #7 -0.520 O2 #8 -0.520 N5 #9 -0.422 C3 #10 -0.031 C4 #11 -0.031 C5 #12 0.256 C6 #13 0.061 C7 #14 0.448 O3 #15 -0.570 C8 #16 0.061 H1 #17 0.100 H2 #18 0.100 H3 #19 0.100 H4 #20 0.100 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000 H10 #25 0.000 H11 #26 0.000 H5 #27 0.000 # fchar N1 #1 0.000 N2 #2 0.000 C1 #3 0.000 N3 #4 0.000 C2 #5 0.000 N4 #6 0.000 O1 #7 0.000 O2 #8 0.000 N5 #9 0.000 C3 #10 0.000 C4 #11 0.000 C5 #12 0.000 C6 #13 0.000 C7 #14 0.000 O3 #15 0.000 C8 #16 0.000 H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000 H10 #25 0.000 H11 #26 0.000 H5 #27 0.000 model VAJFAN RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS PI PAIR ON O OR S 16 PI PAIR ON SP2-N 12 PI PAIR ON O OR S 15 SUBRING 1 has 8 PI electrons # ty C1 #1 4 C2 #2 2 C3 #3 2 C4 #4 4 C5 #5 37 C6 #6 37 C7 #7 37 C8 #8 37 C9 #9 37 C10 #10 37 C11 #11 1 N1 #12 43 N2 #13 42 N3 #14 42 S1 #15 15 S2 #16 15 S3 #17 18 O1 #18 32 O2 #19 32 H1 #20 5 H2 #21 5 H3 #22 5 H4 #23 5 H5 #24 5 H6 #25 5 H7 #26 5 # symb C1 #1 CSP C2 #2 C=C C3 #3 C=C C4 #4 CSP C5 #5 CB C6 #6 CB C7 #7 CB C8 #8 CB C9 #9 CB C10 #10 CB C11 #11 CR N1 #12 NSO2 N2 #13 NSP N3 #14 NSP S1 #15 S S2 #16 S S3 #17 SO2N O1 #18 O2S O2 #19 O2S H1 #20 HC H2 #21 HC H3 #22 HC H4 #23 HC H5 #24 HC H6 #25 HC H7 #26 HC # char C1 #1 0.492 C2 #2 0.166 C3 #3 0.166 C4 #4 0.492 C5 #5 -0.009 C6 #6 -0.150 C7 #7 -0.150 C8 #8 -0.143 C9 #9 -0.150 C10 #10 -0.150 C11 #11 0.143 N1 #12 -0.318 N2 #13 -0.557 N3 #14 -0.557 S1 #15 -0.011 S2 #16 -0.011 S3 #17 1.447 O1 #18 -0.650 O2 #19 -0.650 H1 #20 0.150 H2 #21 0.150 H3 #22 0.150 H4 #23 0.150 H5 #24 0.000 H6 #25 0.000 H7 #26 0.000 # fchar C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 C10 #10 0.000 C11 #11 0.000 N1 #12 0.000 N2 #13 0.000 N3 #14 0.000 S1 #15 0.000 S2 #16 0.000 S3 #17 0.000 O1 #18 0.000 O2 #19 0.000 H1 #20 0.000 H2 #21 0.000 H3 #22 0.000 H4 #23 0.000 H5 #24 0.000 H6 #25 0.000 H7 #26 0.000 model VALTEH # ty S3 #1 72 S4 #2 72 C3 #3 41 O2 #4 6 C4 #5 1 H4 #6 5 H5 #7 5 H6 #8 5 # symb S3 #1 S2CM S4 #2 S2CM C3 #3 CS2M O2 #4 OC=S C4 #5 CR H4 #6 HC H5 #7 HC H6 #8 HC # char S3 #1 -0.750 S4 #2 -0.750 C3 #3 0.795 O2 #4 -0.575 C4 #5 0.280 H4 #6 0.000 H5 #7 0.000 H6 #8 0.000 # fchar S3 #1 -0.500 S4 #2 -0.500 C3 #3 0.000 O2 #4 0.000 C4 #5 0.000 H4 #6 0.000 H5 #7 0.000 H6 #8 0.000 model VALWOU RING 1 HAS 2 SUBRINGS SUBRING 1 has 0 PI electrons SUBRING 2 has 0 PI electrons # ty S1 #1 15 S2 #2 73 O1 #3 32 O2 #4 32 C1 #5 1 F1 #6 11 F2 #7 11 C2 #8 1 F3 #9 11 F4 #10 11 N1 #11 34 C3 #12 1 C4 #13 1 C5 #14 1 C6 #15 1 C7 #16 1 C8 #17 1 C9 #18 1 H1 #19 5 H2 #20 5 H3 #21 5 H4 #22 5 H5 #23 5 H6 #24 5 H7 #25 5 H8 #26 5 H9 #27 5 H10 #28 5 H11 #29 5 H12 #30 5 H13 #31 5 # symb S1 #1 S S2 #2 SO2M O1 #3 O2S O2 #4 O2S C1 #5 CR F1 #6 F F2 #7 F C2 #8 CR F3 #9 F F4 #10 F N1 #11 NR+ C3 #12 CR C4 #13 CR C5 #14 CR C6 #15 CR C7 #16 CR C8 #17 CR C9 #18 CR H1 #19 HC H2 #20 HC H3 #21 HC H4 #22 HC H5 #23 HC H6 #24 HC H7 #25 HC H8 #26 HC H9 #27 HC H10 #28 HC H11 #29 HC H12 #30 HC H13 #31 HC # char S1 #1 -0.460 S2 #2 0.112 O1 #3 -0.600 O2 #4 -0.600 C1 #5 0.998 F1 #6 -0.340 F2 #7 -0.340 C2 #8 1.413 F3 #9 -0.340 F4 #10 -0.340 N1 #11 -1.012 C3 #12 0.503 C4 #13 0.000 C5 #14 0.503 C6 #15 0.000 C7 #16 0.503 C8 #17 0.000 C9 #18 0.000 H1 #19 0.000 H2 #20 0.000 H3 #21 0.000 H4 #22 0.000 H5 #23 0.000 H6 #24 0.000 H7 #25 0.000 H8 #26 0.000 H9 #27 0.000 H10 #28 0.000 H11 #29 0.000 H12 #30 0.000 H13 #31 0.000 # fchar S1 #1 0.000 S2 #2 0.000 O1 #3 -0.500 O2 #4 -0.500 C1 #5 0.000 F1 #6 0.000 F2 #7 0.000 C2 #8 0.000 F3 #9 0.000 F4 #10 0.000 N1 #11 1.000 C3 #12 0.000 C4 #13 0.000 C5 #14 0.000 C6 #15 0.000 C7 #16 0.000 C8 #17 0.000 C9 #18 0.000 H1 #19 0.000 H2 #20 0.000 H3 #21 0.000 H4 #22 0.000 H5 #23 0.000 H6 #24 0.000 H7 #25 0.000 H8 #26 0.000 H9 #27 0.000 H10 #28 0.000 H11 #29 0.000 H12 #30 0.000 H13 #31 0.000 model VAPZOB10 RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 4 SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 4 SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS PI PAIR ON O OR S 18 SUBRING 1 has 2 PI electrons # ty N1 #1 66 N2 #2 66 C1 #3 63 N3 #4 39 N4 #5 9 C2 #6 3 C3 #7 2 C4 #8 2 C5 #9 63 N5 #10 40 C6 #11 1 C7 #12 1 C8 #13 1 C9 #14 1 C10 #15 1 O1 #16 6 O2 #17 6 O3 #18 6 O4 #19 6 H1 #20 5 H2 #21 5 H3 #22 28 H4 #23 28 H5 #24 5 H6 #25 5 H7 #26 5 H8 #27 5 H9 #28 5 H10 #29 5 H11 #30 21 H12 #31 21 H13 #32 21 # symb N1 #1 N5B N2 #2 N5B C1 #3 C5A N3 #4 NPYL N4 #5 N=C C2 #6 C=N C3 #7 C=C C4 #8 C=C C5 #9 C5A N5 #10 NC=C C6 #11 CR C7 #12 CR C8 #13 CR C9 #14 CR C10 #15 CR O1 #16 OR O2 #17 OR O3 #18 OR O4 #19 OR H1 #20 HC H2 #21 HC H3 #22 HNCC H4 #23 HNCC H5 #24 HC H6 #25 HC H7 #26 HC H8 #27 HC H9 #28 HC H10 #29 HC H11 #30 HOR H12 #31 HOR H13 #32 HOR # char N1 #1 -0.338 N2 #2 -0.338 C1 #3 0.007 N3 #4 0.505 N4 #5 -0.652 C2 #6 0.376 C3 #7 -0.136 C4 #8 0.145 C5 #9 0.142 N5 #10 -0.900 C6 #11 0.460 C7 #12 0.280 C8 #13 0.280 C9 #14 0.280 C10 #15 0.280 O1 #16 -0.680 O2 #17 -0.680 O3 #18 -0.560 O4 #19 -0.680 H1 #20 0.060 H2 #21 0.150 H3 #22 0.400 H4 #23 0.400 H5 #24 0.000 H6 #25 0.000 H7 #26 0.000 H8 #27 0.000 H9 #28 0.000 H10 #29 0.000 H11 #30 0.400 H12 #31 0.400 H13 #32 0.400 # fchar N1 #1 0.000 N2 #2 0.000 C1 #3 0.000 N3 #4 0.000 N4 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 N5 #10 0.000 C6 #11 0.000 C7 #12 0.000 C8 #13 0.000 C9 #14 0.000 C10 #15 0.000 O1 #16 0.000 O2 #17 0.000 O3 #18 0.000 O4 #19 0.000 H1 #20 0.000 H2 #21 0.000 H3 #22 0.000 H4 #23 0.000 H5 #24 0.000 H6 #25 0.000 H7 #26 0.000 H8 #27 0.000 H9 #28 0.000 H10 #29 0.000 H11 #30 0.000 H12 #31 0.000 H13 #32 0.000 model VASDOI RING 1 HAS 2 SUBRINGS PI PAIR ON O OR S 4 SUBRING 1 has 6 PI electrons PI PAIR ON O OR S 8 SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC # ty C1 #1 2 C2 #2 2 C3 #3 3 O1 #4 6 C4 #5 64 C5 #6 64 C6 #7 63 O2 #8 59 C7 #9 63 C8 #10 1 O3 #11 7 C9 #12 1 H1 #13 5 H2 #14 5 H3 #15 5 H4 #16 5 H5 #17 5 H6 #18 5 H7 #19 5 H8 #20 5 # symb C1 #1 C=C C2 #2 C=C C3 #3 COO O1 #4 OC=O C4 #5 C5B C5 #6 C5B C6 #7 C5A O2 #8 OFUR C7 #9 C5A C8 #10 CR O3 #11 O=CO C9 #12 CR H1 #13 HC H2 #14 HC H3 #15 HC H4 #16 HC H5 #17 HC H6 #18 HC H7 #19 HC H8 #20 HC # char C1 #1 -0.105 C2 #2 -0.124 C3 #3 0.706 O1 #4 -0.212 C4 #5 0.062 C5 #6 -0.150 C6 #7 -0.040 O2 #8 -0.280 C7 #9 0.095 C8 #10 0.138 O3 #11 -0.570 C9 #12 0.180 H1 #13 0.150 H2 #14 0.150 H3 #15 0.000 H4 #16 0.000 H5 #17 0.000 H6 #18 0.000 H7 #19 0.000 H8 #20 0.000 # fchar C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 O1 #4 0.000 C4 #5 0.000 C5 #6 0.000 C6 #7 0.000 O2 #8 0.000 C7 #9 0.000 C8 #10 0.000 O3 #11 0.000 C9 #12 0.000 H1 #13 0.000 H2 #14 0.000 H3 #15 0.000 H4 #16 0.000 H5 #17 0.000 H6 #18 0.000 H7 #19 0.000 H8 #20 0.000 model VATKAC RING 1 HAS 3 SUBRINGS PI PAIR ON SP2-N 5 SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 6 SUBRING 2 has 2 PI electrons SUBRING 3 has 4 PI electrons SUBRING 1 IS AROMATIC # ty CL1 #1 12 S1 #2 15 O1 #3 7 O2 #4 7 N1 #5 39 N2 #6 40 C1 #7 64 C2 #8 2 C3 #9 2 C4 #10 3 C5 #11 3 C6 #12 63 C7 #13 63 C8 #14 64 C9 #15 1 C10 #16 1 C11 #17 1 C12 #18 1 H1 #19 28 H2 #20 5 H3 #21 5 H4 #22 5 H5 #23 5 H6 #24 5 H7 #25 5 H8 #26 5 H9 #27 5 H10 #28 5 H11 #29 5 # symb CL1 #1 CL S1 #2 S O1 #3 O=CR O2 #4 O=CR N1 #5 NPYL N2 #6 NC=C C1 #7 C5B C2 #8 C=C C3 #9 C=C C4 #10 C=OR C5 #11 C=OR C6 #12 C5A C7 #13 C5A C8 #14 C5B C9 #15 CR C10 #16 CR C11 #17 CR C12 #18 CR H1 #19 HNCC H2 #20 HC H3 #21 HC H4 #22 HC H5 #23 HC H6 #24 HC H7 #25 HC H8 #26 HC H9 #27 HC H10 #28 HC H11 #29 HC # char CL1 #1 -0.140 S1 #2 -0.286 O1 #3 -0.570 O2 #4 -0.570 N1 #5 0.048 N2 #6 -0.869 C1 #7 -0.046 C2 #8 0.146 C3 #9 0.154 C4 #10 0.556 C5 #11 0.655 C6 #12 -0.237 C7 #13 -0.096 C8 #14 -0.181 C9 #15 0.181 C10 #16 0.369 C11 #17 0.256 C12 #18 0.230 H1 #19 0.400 H2 #20 0.000 H3 #21 0.000 H4 #22 0.000 H5 #23 0.000 H6 #24 0.000 H7 #25 0.000 H8 #26 0.000 H9 #27 0.000 H10 #28 0.000 H11 #29 0.000 # fchar CL1 #1 0.000 S1 #2 0.000 O1 #3 0.000 O2 #4 0.000 N1 #5 0.000 N2 #6 0.000 C1 #7 0.000 C2 #8 0.000 C3 #9 0.000 C4 #10 0.000 C5 #11 0.000 C6 #12 0.000 C7 #13 0.000 C8 #14 0.000 C9 #15 0.000 C10 #16 0.000 C11 #17 0.000 C12 #18 0.000 H1 #19 0.000 H2 #20 0.000 H3 #21 0.000 H4 #22 0.000 H5 #23 0.000 H6 #24 0.000 H7 #25 0.000 H8 #26 0.000 H9 #27 0.000 H10 #28 0.000 H11 #29 0.000 model VAWDUS RING 1 HAS 1 SUBRINGS SUBRING 1 has 2 PI electrons # ty P1 #1 25 O1 #2 6 O2 #3 32 O3 #4 32 O4 #5 32 O5 #6 32 N1 #7 67 N2 #8 45 C1 #9 3 C2 #10 2 C3 #11 2 C4 #12 1 C5 #13 1 C6 #14 1 H1 #15 5 H2 #16 5 H3 #17 5 H4 #18 5 H5 #19 5 H6 #20 5 H7 #21 5 H8 #22 5 H9 #23 23 # symb P1 #1 PO2 O1 #2 OPO O2 #3 OP O3 #4 OXN O4 #5 O2N O5 #6 O2N N1 #7 N2OX N2 #8 NO2 C1 #9 C=N C2 #10 C=C C3 #11 C=C C4 #12 CR C5 #13 CR C6 #14 CR H1 #15 HC H2 #16 HC H3 #17 HC H4 #18 HC H5 #19 HC H6 #20 HC H7 #21 HC H8 #22 HC H9 #23 HNOX # char P1 #1 1.078 O1 #2 -0.551 O2 #3 -0.700 O3 #4 -0.633 O4 #5 -0.520 O5 #6 -0.520 N1 #7 0.337 N2 #8 0.836 C1 #9 -0.117 C2 #10 -0.124 C3 #11 0.066 C4 #12 0.138 C5 #13 0.138 C6 #14 0.280 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 H9 #23 0.292 # fchar P1 #1 0.000 O1 #2 0.000 O2 #3 0.000 O3 #4 0.000 O4 #5 0.000 O5 #6 0.000 N1 #7 0.000 N2 #8 0.000 C1 #9 0.000 C2 #10 0.000 C3 #11 0.000 C4 #12 0.000 C5 #13 0.000 C6 #14 0.000 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 H9 #23 0.000 model VAWMOV RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 1 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS PI PAIR ON O OR S 8 SUBRING 1 has 2 PI electrons # ty N1 #1 39 C1 #2 64 C2 #3 63 O1 #4 32 N2 #5 43 C3 #6 1 C4 #7 1 O2 #8 6 O3 #9 6 N3 #10 65 N4 #11 66 S1 #12 18 O4 #13 32 C5 #14 1 C6 #15 1 C7 #16 1 O5 #17 6 O6 #18 6 H1 #19 5 H2 #20 28 H3 #21 28 H4 #22 5 H5 #23 5 H6 #24 5 H7 #25 5 H8 #26 5 H9 #27 5 H10 #28 21 H11 #29 21 H12 #30 21 # symb N1 #1 NPYL C1 #2 C5B C2 #3 C5A O1 #4 O2S N2 #5 NSO2 C3 #6 CR C4 #7 CR O2 #8 OR O3 #9 OR N3 #10 N5A N4 #11 N5B S1 #12 SO2N O4 #13 O2S C5 #14 CR C6 #15 CR C7 #16 CR O5 #17 OR O6 #18 OR H1 #19 HC H2 #20 HNSO H3 #21 HNSO H4 #22 HC H5 #23 HC H6 #24 HC H7 #25 HC H8 #26 HC H9 #27 HC H10 #28 HOR H11 #29 HOR H12 #30 HOR # char N1 #1 0.314 C1 #2 0.453 C2 #3 0.037 O1 #4 -0.650 N2 #5 -0.978 C3 #6 0.280 C4 #7 0.280 O2 #8 -0.560 O3 #9 -0.680 N3 #10 -0.707 N4 #11 -0.565 S1 #12 1.501 O4 #13 -0.650 C5 #14 0.536 C6 #15 0.280 C7 #16 0.280 O5 #17 -0.680 O6 #18 -0.680 H1 #19 0.150 H2 #20 0.420 H3 #21 0.420 H4 #22 0.000 H5 #23 0.000 H6 #24 0.000 H7 #25 0.000 H8 #26 0.000 H9 #27 0.000 H10 #28 0.400 H11 #29 0.400 H12 #30 0.400 # fchar N1 #1 0.000 C1 #2 0.000 C2 #3 0.000 O1 #4 0.000 N2 #5 0.000 C3 #6 0.000 C4 #7 0.000 O2 #8 0.000 O3 #9 0.000 N3 #10 0.000 N4 #11 0.000 S1 #12 0.000 O4 #13 0.000 C5 #14 0.000 C6 #15 0.000 C7 #16 0.000 O5 #17 0.000 O6 #18 0.000 H1 #19 0.000 H2 #20 0.000 H3 #21 0.000 H4 #22 0.000 H5 #23 0.000 H6 #24 0.000 H7 #25 0.000 H8 #26 0.000 H9 #27 0.000 H10 #28 0.000 H11 #29 0.000 H12 #30 0.000 model VAWWAR # ty BR1 #1 13 O1 #2 32 O2 #3 32 O3 #4 32 O4 #5 32 N1 #6 45 N2 #7 45 N3 #8 40 C1 #9 2 C2 #10 2 C3 #11 1 C4 #12 1 C5 #13 1 C6 #14 1 C7 #15 1 C8 #16 1 C9 #17 1 H1 #18 5 H2 #19 5 H3 #20 5 H4 #21 5 H5 #22 5 H6 #23 5 H7 #24 5 H8 #25 5 H9 #26 5 H10 #27 5 H11 #28 5 H12 #29 5 H13 #30 5 H14 #31 5 H15 #32 5 H16 #33 28 # symb BR1 #1 BR O1 #2 O2N O2 #3 O2N O3 #4 O2N O4 #5 O2N N1 #6 NO2 N2 #7 NO2 N3 #8 NC=C C1 #9 C=C C2 #10 C=C C3 #11 CR C4 #12 CR C5 #13 CR C6 #14 CR C7 #15 CR C8 #16 CR C9 #17 CR H1 #18 HC H2 #19 HC H3 #20 HC H4 #21 HC H5 #22 HC H6 #23 HC H7 #24 HC H8 #25 HC H9 #26 HC H10 #27 HC H11 #28 HC H12 #29 HC H13 #30 HC H14 #31 HC H15 #32 HC H16 #33 HNCC # char BR1 #1 -0.230 O1 #2 -0.520 O2 #3 -0.520 O3 #4 -0.520 O4 #5 -0.520 N1 #6 0.836 N2 #7 0.836 N3 #8 -0.869 C1 #9 0.409 C2 #10 -0.038 C3 #11 0.138 C4 #12 0.369 C5 #13 0.230 C6 #14 0.000 C7 #15 0.000 C8 #16 0.000 C9 #17 0.000 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000 H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000 H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 H11 #28 0.000 H12 #29 0.000 H13 #30 0.000 H14 #31 0.000 H15 #32 0.000 H16 #33 0.400 # fchar BR1 #1 0.000 O1 #2 0.000 O2 #3 0.000 O3 #4 0.000 O4 #5 0.000 N1 #6 0.000 N2 #7 0.000 N3 #8 0.000 C1 #9 0.000 C2 #10 0.000 C3 #11 0.000 C4 #12 0.000 C5 #13 0.000 C6 #14 0.000 C7 #15 0.000 C8 #16 0.000 C9 #17 0.000 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000 H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000 H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 H11 #28 0.000 H12 #29 0.000 H13 #30 0.000 H14 #31 0.000 H15 #32 0.000 H16 #33 0.000 model VAYKUB RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty N4 #1 58 C9 #2 37 N5 #3 38 C10 #4 37 C11 #5 37 C12 #6 37 C13 #7 1 N6 #8 40 C14 #9 1 O2 #10 6 C15 #11 1 C16 #12 1 H14 #13 36 H15 #14 28 H16 #15 28 H17 #16 5 H18 #17 5 H19 #18 5 H20 #19 5 H21 #20 5 H22 #21 5 H23 #22 5 H24 #23 5 H25 #24 5 H26 #25 5 H27 #26 5 # symb N4 #1 NPD+ C9 #2 CB N5 #3 NPYD C10 #4 CB C11 #5 CB C12 #6 CB C13 #7 CR N6 #8 NC=C C14 #9 CR O2 #10 OR C15 #11 CR C16 #12 CR H14 #13 HPD+ H15 #14 HNCC H16 #15 HNCC H17 #16 HC H18 #17 HC H19 #18 HC H20 #19 HC H21 #20 HC H22 #21 HC H23 #22 HC H24 #23 HC H25 #24 HC H26 #25 HC H27 #26 HC # char N4 #1 -0.179 C9 #2 0.527 N5 #3 -0.620 C10 #4 0.410 C11 #5 -0.143 C12 #6 0.211 C13 #7 0.143 N6 #8 -0.900 C14 #9 0.423 O2 #10 -0.560 C15 #11 0.280 C16 #12 0.000 H14 #13 0.457 H15 #14 0.400 H16 #15 0.400 H17 #16 0.150 H18 #17 0.000 H19 #18 0.000 H20 #19 0.000 H21 #20 0.000 H22 #21 0.000 H23 #22 0.000 H24 #23 0.000 H25 #24 0.000 H26 #25 0.000 H27 #26 0.000 # fchar N4 #1 1.000 C9 #2 0.000 N5 #3 0.000 C10 #4 0.000 C11 #5 0.000 C12 #6 0.000 C13 #7 0.000 N6 #8 0.000 C14 #9 0.000 O2 #10 0.000 C15 #11 0.000 C16 #12 0.000 H14 #13 0.000 H15 #14 0.000 H16 #15 0.000 H17 #16 0.000 H18 #17 0.000 H19 #18 0.000 H20 #19 0.000 H21 #20 0.000 H22 #21 0.000 H23 #22 0.000 H24 #23 0.000 H25 #24 0.000 H26 #25 0.000 H27 #26 0.000 model VAZHUZ RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS PI PAIR ON SP2-N 15 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty C1 #1 37 C2 #2 37 C3 #3 37 C4 #4 37 C5 #5 37 C6 #6 37 C7 #7 3 C8 #8 1 O1 #9 7 O2 #10 6 O3 #11 6 C9 #12 63 C10 #13 63 C11 #14 64 N1 #15 39 N2 #16 66 H1 #17 5 H2 #18 5 H3 #19 5 H4 #20 5 H5 #21 5 H6 #22 5 H7 #23 29 H8 #24 5 H9 #25 5 H10 #26 23 # symb C1 #1 CB C2 #2 CB C3 #3 CB C4 #4 CB C5 #5 CB C6 #6 CB C7 #7 C=OR C8 #8 CR O1 #9 O=CR O2 #10 OC=C O3 #11 OC=C C9 #12 C5A C10 #13 C5A C11 #14 C5B N1 #15 NPYL N2 #16 N5B H1 #17 HC H2 #18 HC H3 #19 HC H4 #20 HC H5 #21 HC H6 #22 HC H7 #23 HOCC H8 #24 HC H9 #25 HC H10 #26 HPYL # char C1 #1 0.086 C2 #2 -0.150 C3 #3 0.083 C4 #4 0.083 C5 #5 -0.150 C6 #6 -0.150 C7 #7 0.569 C8 #8 0.280 O1 #9 -0.570 O2 #10 -0.363 O3 #11 -0.532 C9 #12 0.101 C10 #13 -0.302 C11 #14 0.077 N1 #15 0.033 N2 #16 -0.565 H1 #17 0.150 H2 #18 0.150 H3 #19 0.150 H4 #20 0.000 H5 #21 0.000 H6 #22 0.000 H7 #23 0.450 H8 #24 0.150 H9 #25 0.150 H10 #26 0.270 # fchar C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 O1 #9 0.000 O2 #10 0.000 O3 #11 0.000 C9 #12 0.000 C10 #13 0.000 C11 #14 0.000 N1 #15 0.000 N2 #16 0.000 H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000 H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 H10 #26 0.000 model VECSAX RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 4-MEMBERED RING # ty S1 #1 15 S2 #2 15 S3 #3 16 S4 #4 15 S5 #5 15 S6 #6 15 C1 #7 30 C2 #8 30 C3 #9 20 C4 #10 1 H1 #11 5 H2 #12 5 H3 #13 5 C5 #14 3 C6 #15 1 H4 #16 5 H5 #17 5 H6 #18 5 C7 #19 1 H7 #20 5 H8 #21 5 H9 #22 5 C8 #23 1 H10 #24 5 H11 #25 5 H12 #26 5 # symb S1 #1 S S2 #2 S S3 #3 S=C S4 #4 S S5 #5 S S6 #6 S C1 #7 CE4R C2 #8 CE4R C3 #9 CR4R C4 #10 CR H1 #11 HC H2 #12 HC H3 #13 HC C5 #14 CSS C6 #15 CR H4 #16 HC H5 #17 HC H6 #18 HC C7 #19 CR H7 #20 HC H8 #21 HC H9 #22 HC C8 #23 CR H10 #24 HC H11 #25 HC H12 #26 HC # char S1 #1 -0.287 S2 #2 -0.300 S3 #3 -0.380 S4 #4 -0.371 S5 #5 -0.447 S6 #6 -0.447 C1 #7 0.140 C2 #8 -0.209 C3 #9 0.789 C4 #10 0.230 H1 #11 0.000 H2 #12 0.000 H3 #13 0.000 C5 #14 0.592 C6 #15 0.230 H4 #16 0.000 H5 #17 0.000 H6 #18 0.000 C7 #19 0.230 H7 #20 0.000 H8 #21 0.000 H9 #22 0.000 C8 #23 0.230 H10 #24 0.000 H11 #25 0.000 H12 #26 0.000 # fchar S1 #1 0.000 S2 #2 0.000 S3 #3 0.000 S4 #4 0.000 S5 #5 0.000 S6 #6 0.000 C1 #7 0.000 C2 #8 0.000 C3 #9 0.000 C4 #10 0.000 H1 #11 0.000 H2 #12 0.000 H3 #13 0.000 C5 #14 0.000 C6 #15 0.000 H4 #16 0.000 H5 #17 0.000 H6 #18 0.000 C7 #19 0.000 H7 #20 0.000 H8 #21 0.000 H9 #22 0.000 C8 #23 0.000 H10 #24 0.000 H11 #25 0.000 H12 #26 0.000 model VEDTED RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 7 SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 4 SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC # ty S1 #1 18 N1 #2 9 C1 #3 3 N2 #4 39 C2 #5 63 N3 #6 66 N4 #7 43 C3 #8 64 C4 #9 63 O1 #10 32 O2 #11 32 N5 #12 40 C5 #13 1 C6 #14 1 H1 #15 5 H2 #16 28 H3 #17 28 H4 #18 5 H5 #19 5 H6 #20 5 H7 #21 5 H8 #22 5 H9 #23 5 # symb S1 #1 SO2N N1 #2 N=C C1 #3 C=N N2 #4 NPYL C2 #5 C5A N3 #6 N5B N4 #7 NSO2 C3 #8 C5B C4 #9 C5A O1 #10 O2S O2 #11 O2S N5 #12 NC=N C5 #13 CR C6 #14 CR H1 #15 HC H2 #16 HNCN H3 #17 HNCN H4 #18 HC H5 #19 HC H6 #20 HC H7 #21 HC H8 #22 HC H9 #23 HC # char S1 #1 1.626 N1 #2 -0.638 C1 #3 0.585 N2 #4 0.048 C2 #5 0.037 N3 #6 -0.565 N4 #7 -0.639 C3 #8 0.372 C4 #9 -0.237 O1 #10 -0.650 O2 #11 -0.650 N5 #12 -0.850 C5 #13 0.256 C6 #14 0.356 H1 #15 0.150 H2 #16 0.400 H3 #17 0.400 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 H9 #23 0.000 # fchar S1 #1 0.000 N1 #2 0.000 C1 #3 0.000 N2 #4 0.000 C2 #5 0.000 N3 #6 0.000 N4 #7 0.000 C3 #8 0.000 C4 #9 0.000 O1 #10 0.000 O2 #11 0.000 N5 #12 0.000 C5 #13 0.000 C6 #14 0.000 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 H9 #23 0.000 model VEHCOA RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 1 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty N1 #1 39 N2 #2 65 C1 #3 64 C2 #4 64 N3 #5 45 O1 #6 32 O2 #7 32 C3 #8 63 SI1 #9 19 C4 #10 1 C5 #11 1 C6 #12 1 H1 #13 23 H2 #14 5 H3 #15 5 H4 #16 5 H5 #17 5 H6 #18 5 H7 #19 5 H8 #20 5 H9 #21 5 H10 #22 5 H11 #23 5 # symb N1 #1 NPYL N2 #2 N5A C1 #3 C5B C2 #4 C5B N3 #5 NO2 O1 #6 O2N O2 #7 O2N C3 #8 C5A SI1 #9 SI C4 #10 CR C5 #11 CR C6 #12 CR H1 #13 HPYL H2 #14 HC H3 #15 HC H4 #16 HC H5 #17 HC H6 #18 HC H7 #19 HC H8 #20 HC H9 #21 HC H10 #22 HC H11 #23 HC # char N1 #1 0.300 N2 #2 -0.707 C1 #3 0.139 C2 #4 0.079 N3 #5 0.961 O1 #6 -0.520 O2 #7 -0.520 C3 #8 -0.426 SI1 #9 0.516 C4 #10 -0.081 C5 #11 -0.081 C6 #12 -0.081 H1 #13 0.270 H2 #14 0.150 H3 #15 0.000 H4 #16 0.000 H5 #17 0.000 H6 #18 0.000 H7 #19 0.000 H8 #20 0.000 H9 #21 0.000 H10 #22 0.000 H11 #23 0.000 # fchar N1 #1 0.000 N2 #2 0.000 C1 #3 0.000 C2 #4 0.000 N3 #5 0.000 O1 #6 0.000 O2 #7 0.000 C3 #8 0.000 SI1 #9 0.000 C4 #10 0.000 C5 #11 0.000 C6 #12 0.000 H1 #13 0.000 H2 #14 0.000 H3 #15 0.000 H4 #16 0.000 H5 #17 0.000 H6 #18 0.000 H7 #19 0.000 H8 #20 0.000 H9 #21 0.000 H10 #22 0.000 H11 #23 0.000 model VEHZOX RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 3 SUBRING 1 has 6 PI electrons RING 2 HAS 1 SUBRINGS PI PAIR ON O OR S 4 PI PAIR ON SP2-N 8 SUBRING 1 has 4 PI electrons # ty CL1 #1 12 S1 #2 18 O1 #3 6 O2 #4 6 O3 #5 32 O4 #6 32 N1 #7 9 N2 #8 40 C1 #9 3 C2 #10 2 C3 #11 2 C4 #12 1 C5 #13 1 C6 #14 1 C7 #15 1 C8 #16 1 H1 #17 5 H2 #18 5 H3 #19 5 H4 #20 5 H5 #21 5 H6 #22 5 H7 #23 5 H8 #24 5 H9 #25 5 H10 #26 5 H11 #27 5 # symb CL1 #1 CL S1 #2 SO2N O1 #3 OC=C O2 #4 OR O3 #5 O2S O4 #6 O2S N1 #7 N=C N2 #8 NC=N C1 #9 C=N C2 #10 C=C C3 #11 C=C C4 #12 CR C5 #13 CR C6 #14 CR C7 #15 CR C8 #16 CR H1 #17 HC H2 #18 HC H3 #19 HC H4 #20 HC H5 #21 HC H6 #22 HC H7 #23 HC H8 #24 HC H9 #25 HC H10 #26 HC H11 #27 HC # char CL1 #1 -0.290 S1 #2 1.505 O1 #3 -0.227 O2 #4 -0.560 O3 #5 -0.650 O4 #6 -0.650 N1 #7 -0.638 N2 #8 -0.788 C1 #9 0.650 C2 #10 -0.167 C3 #11 -0.061 C4 #12 0.428 C5 #13 0.369 C6 #14 0.280 C7 #15 0.280 C8 #16 0.369 H1 #17 0.150 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000 H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 H10 #26 0.000 H11 #27 0.000 # fchar CL1 #1 0.000 S1 #2 0.000 O1 #3 0.000 O2 #4 0.000 O3 #5 0.000 O4 #6 0.000 N1 #7 0.000 N2 #8 0.000 C1 #9 0.000 C2 #10 0.000 C3 #11 0.000 C4 #12 0.000 C5 #13 0.000 C6 #14 0.000 C7 #15 0.000 C8 #16 0.000 H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000 H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 H10 #26 0.000 H11 #27 0.000 model VEJWOW RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty S1 #1 44 C1 #2 63 C2 #3 64 C3 #4 64 C4 #5 63 C5 #6 1 C6 #7 3 O1 #8 6 C7 #9 1 O2 #10 7 C8 #11 3 O3 #12 6 C9 #13 1 O4 #14 7 CL1 #15 12 CL2 #16 12 CL3 #17 12 CL4 #18 12 H1 #19 5 H2 #20 5 H3 #21 5 H4 #22 5 H5 #23 5 H6 #24 5 # symb S1 #1 STHI C1 #2 C5A C2 #3 C5B C3 #4 C5B C4 #5 C5A C5 #6 CR C6 #7 COO O1 #8 OC=O C7 #9 CR O2 #10 O=CO C8 #11 COO O3 #12 OC=O C9 #13 CR O4 #14 O=CO CL1 #15 CL CL2 #16 CL CL3 #17 CL CL4 #18 CL H1 #19 HC H2 #20 HC H3 #21 HC H4 #22 HC H5 #23 HC H6 #24 HC # char S1 #1 -0.080 C1 #2 0.164 C2 #3 0.123 C3 #4 0.123 C4 #5 -0.140 C5 #6 0.592 C6 #7 0.659 O1 #8 -0.430 C7 #9 0.280 O2 #10 -0.570 C8 #11 0.659 O3 #12 -0.430 C9 #13 0.280 O4 #14 -0.570 CL1 #15 -0.290 CL2 #16 -0.124 CL3 #17 -0.123 CL4 #18 -0.123 H1 #19 0.000 H2 #20 0.000 H3 #21 0.000 H4 #22 0.000 H5 #23 0.000 H6 #24 0.000 # fchar S1 #1 0.000 C1 #2 0.000 C2 #3 0.000 C3 #4 0.000 C4 #5 0.000 C5 #6 0.000 C6 #7 0.000 O1 #8 0.000 C7 #9 0.000 O2 #10 0.000 C8 #11 0.000 O3 #12 0.000 C9 #13 0.000 O4 #14 0.000 CL1 #15 0.000 CL2 #16 0.000 CL3 #17 0.000 CL4 #18 0.000 H1 #19 0.000 H2 #20 0.000 H3 #21 0.000 H4 #22 0.000 H5 #23 0.000 H6 #24 0.000 model VEKMON RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty C1 #1 37 C2 #2 37 C3 #3 37 C4 #4 37 C5 #5 37 C6 #6 3 C7 #7 1 C8 #8 1 C9 #9 1 N1 #10 58 N2 #11 40 O1 #12 7 H1 #13 5 H2 #14 5 H3 #15 5 H4 #16 5 H5 #17 5 H6 #18 5 H7 #19 5 H8 #20 5 H9 #21 5 H10 #22 5 H11 #23 5 H12 #24 5 H13 #25 5 # symb C1 #1 CB C2 #2 CB C3 #3 CB C4 #4 CB C5 #5 CB C6 #6 C=ON C7 #7 CR C8 #8 CR C9 #9 CR N1 #10 NPD+ N2 #11 NC=C O1 #12 O=CN H1 #13 HC H2 #14 HC H3 #15 HC H4 #16 HC H5 #17 HC H6 #18 HC H7 #19 HC H8 #20 HC H9 #21 HC H10 #22 HC H11 #23 HC H12 #24 HC H13 #25 HC # char C1 #1 0.211 C2 #2 -0.150 C3 #3 0.100 C4 #4 -0.150 C5 #5 0.211 C6 #6 0.902 C7 #7 0.061 C8 #8 0.369 C9 #9 0.369 N1 #10 -0.115 N2 #11 -0.838 O1 #12 -0.570 H1 #13 0.150 H2 #14 0.150 H3 #15 0.150 H4 #16 0.150 H5 #17 0.000 H6 #18 0.000 H7 #19 0.000 H8 #20 0.000 H9 #21 0.000 H10 #22 0.000 H11 #23 0.000 H12 #24 0.000 H13 #25 0.000 # fchar C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 N1 #10 1.000 N2 #11 0.000 O1 #12 0.000 H1 #13 0.000 H2 #14 0.000 H3 #15 0.000 H4 #16 0.000 H5 #17 0.000 H6 #18 0.000 H7 #19 0.000 H8 #20 0.000 H9 #21 0.000 H10 #22 0.000 H11 #23 0.000 H12 #24 0.000 H13 #25 0.000 model VENYUI RING 1 HAS 4 SUBRINGS SUBRING 2 IS A 3-MEMBERED RING SUBRING 4 IS A 3-MEMBERED RING SUBRING 1 has 0 PI electrons SUBRING 3 has 0 PI electrons # ty C1 #1 22 C2 #2 22 C3 #3 22 C4 #4 2 C5 #5 2 C6 #6 2 C7 #7 2 H1 #8 5 H2 #9 5 H3 #10 5 H4 #11 5 H5 #12 5 H6 #13 5 C6F #14 2 C1F #15 22 H4F #16 5 C3F #17 22 C2F #18 22 C7F #19 2 H1F #20 5 H3F #21 5 H2F #22 5 H5F #23 5 H6F #24 5 # symb C1 #1 CR3R C2 #2 CR3R C3 #3 CR3R C4 #4 C=C C5 #5 C=C C6 #6 C=C C7 #7 C=C H1 #8 HC H2 #9 HC H3 #10 HC H4 #11 HC H5 #12 HC H6 #13 HC C6F #14 C=C C1F #15 CR3R H4F #16 HC C3F #17 CR3R C2F #18 CR3R C7F #19 C=C H1F #20 HC H3F #21 HC H2F #22 HC H5F #23 HC H6F #24 HC # char C1 #1 -0.060 C2 #2 -0.060 C3 #3 -0.060 C4 #4 -0.080 C5 #5 -0.300 C6 #6 -0.080 C7 #7 -0.300 H1 #8 0.100 H2 #9 0.100 H3 #10 0.100 H4 #11 0.150 H5 #12 0.150 H6 #13 0.150 C6F #14 -0.080 C1F #15 -0.060 H4F #16 0.150 C3F #17 -0.060 C2F #18 -0.060 C7F #19 -0.300 H1F #20 0.100 H3F #21 0.100 H2F #22 0.100 H5F #23 0.150 H6F #24 0.150 # fchar C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 H1 #8 0.000 H2 #9 0.000 H3 #10 0.000 H4 #11 0.000 H5 #12 0.000 H6 #13 0.000 C6F #14 0.000 C1F #15 0.000 H4F #16 0.000 C3F #17 0.000 C2F #18 0.000 C7F #19 0.000 H1F #20 0.000 H3F #21 0.000 H2F #22 0.000 H5F #23 0.000 H6F #24 0.000 model VETWAS RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 4 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS PI PAIR ON SP2-N 14 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty C1 #1 63 C2 #2 63 C3 #3 64 N1 #4 39 N2 #5 66 N3 #6 45 N4 #7 45 O1 #8 32 O2 #9 32 O3 #10 32 O4 #11 32 H1 #12 23 C1B #13 63 N1B #14 39 N2B #15 66 C2B #16 63 H1B #17 23 C3B #18 64 N3B #19 45 N4B #20 45 O1B #21 32 O2B #22 32 O3B #23 32 O4B #24 32 # symb C1 #1 C5A C2 #2 C5A C3 #3 C5B N1 #4 NPYL N2 #5 N5B N3 #6 NO2 N4 #7 NO2 O1 #8 O2N O2 #9 O2N O3 #10 O2N O4 #11 O2N H1 #12 HPYL C1B #13 C5A N1B #14 NPYL N2B #15 N5B C2B #16 C5A H1B #17 HPYL C3B #18 C5B N3B #19 NO2 N4B #20 NO2 O1B #21 O2N O2B #22 O2N O3B #23 O2N O4B #24 O2N # char C1 #1 0.186 C2 #2 -0.072 C3 #3 0.306 N1 #4 0.033 N2 #5 -0.565 N3 #6 0.960 N4 #7 0.961 O1 #8 -0.520 O2 #9 -0.520 O3 #10 -0.520 O4 #11 -0.520 H1 #12 0.270 C1B #13 0.186 N1B #14 0.033 N2B #15 -0.565 C2B #16 -0.072 H1B #17 0.270 C3B #18 0.306 N3B #19 0.960 N4B #20 0.961 O1B #21 -0.520 O2B #22 -0.520 O3B #23 -0.520 O4B #24 -0.520 # fchar C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 N1 #4 0.000 N2 #5 0.000 N3 #6 0.000 N4 #7 0.000 O1 #8 0.000 O2 #9 0.000 O3 #10 0.000 O4 #11 0.000 H1 #12 0.000 C1B #13 0.000 N1B #14 0.000 N2B #15 0.000 C2B #16 0.000 H1B #17 0.000 C3B #18 0.000 N3B #19 0.000 N4B #20 0.000 O1B #21 0.000 O2B #22 0.000 O3B #23 0.000 O4B #24 0.000 model VEVDIJ RING 1 HAS 2 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING SUBRING 2 has 0 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty CL1 #1 12 CL2 #2 12 O1 #3 32 C1 #4 22 C2 #5 1 P1 #6 25 C3 #7 1 C4 #8 22 C5 #9 22 C6 #10 1 C7 #11 37 C8 #12 37 C9 #13 37 C10 #14 37 C11 #15 37 C12 #16 37 H1 #17 5 H2 #18 5 H3 #19 5 H4 #20 5 H5 #21 5 H6 #22 5 H7 #23 5 H8 #24 5 H9 #25 5 H10 #26 5 H11 #27 5 H12 #28 5 H13 #29 5 # symb CL1 #1 CL CL2 #2 CL O1 #3 OP C1 #4 CR3R C2 #5 CR P1 #6 PO C3 #7 CR C4 #8 CR3R C5 #9 CR3R C6 #10 CR C7 #11 CB C8 #12 CB C9 #13 CB C10 #14 CB C11 #15 CB C12 #16 CB H1 #17 HC H2 #18 HC H3 #19 HC H4 #20 HC H5 #21 HC H6 #22 HC H7 #23 HC H8 #24 HC H9 #25 HC H10 #26 HC H11 #27 HC H12 #28 HC H13 #29 HC # char CL1 #1 -0.227 CL2 #2 -0.227 O1 #3 -0.700 C1 #4 -0.190 C2 #5 0.095 P1 #6 0.839 C3 #7 0.095 C4 #8 -0.195 C5 #9 0.455 C6 #10 0.095 C7 #11 -0.139 C8 #12 -0.150 C9 #13 -0.150 C10 #14 -0.150 C11 #15 -0.150 C12 #16 -0.150 H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000 H5 #21 0.100 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 H9 #25 0.150 H10 #26 0.150 H11 #27 0.150 H12 #28 0.150 H13 #29 0.150 # fchar CL1 #1 0.000 CL2 #2 0.000 O1 #3 0.000 C1 #4 0.000 C2 #5 0.000 P1 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000 C9 #13 0.000 C10 #14 0.000 C11 #15 0.000 C12 #16 0.000 H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000 H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 H10 #26 0.000 H11 #27 0.000 H12 #28 0.000 H13 #29 0.000 model VEWZOM RING 1 HAS 3 SUBRINGS PI PAIR ON SP2-N 18 SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 18 SUBRING 2 has 4 PI electrons SUBRING 3 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 3 IS AROMATIC # ty C1 #1 63 N1 #2 66 N2 #3 66 C2 #4 63 C3 #5 57 N3 #6 55 C4 #7 1 C5 #8 1 C6 #9 1 N4 #10 55 C7 #11 37 C8 #12 37 C9 #13 37 C10 #14 37 F1 #15 11 C11 #16 37 C12 #17 37 N5 #18 39 H1 #19 5 H2 #20 36 H3 #21 5 H4 #22 5 H5 #23 5 H6 #24 5 H7 #25 5 H8 #26 5 H9 #27 5 H10 #28 36 H11 #29 5 H12 #30 5 H13 #31 5 # symb C1 #1 C5A N1 #2 N5B N2 #3 N5B C2 #4 C5A C3 #5 CNN+ N3 #6 NCN+ C4 #7 CR C5 #8 CR C6 #9 CR N4 #10 NCN+ C7 #11 CB C8 #12 CB C9 #13 CB C10 #14 CB F1 #15 F C11 #16 CB C12 #17 CB N5 #18 NPYL H1 #19 HC H2 #20 HNN+ H3 #21 HC H4 #22 HC H5 #23 HC H6 #24 HC H7 #25 HC H8 #26 HC H9 #27 HC H10 #28 HNN+ H11 #29 HC H12 #30 HC H13 #31 HC # char C1 #1 0.037 N1 #2 -0.338 N2 #3 -0.338 C2 #4 0.112 C3 #5 0.784 N3 #6 -0.794 C4 #7 0.489 C5 #8 0.000 C6 #9 0.000 N4 #10 -0.653 C7 #11 0.349 C8 #12 -0.150 C9 #13 -0.150 C10 #14 0.190 F1 #15 -0.190 C11 #16 -0.150 C12 #17 -0.023 N5 #18 0.326 H1 #19 0.150 H2 #20 0.450 H3 #21 0.000 H4 #22 0.000 H5 #23 0.000 H6 #24 0.000 H7 #25 0.000 H8 #26 0.000 H9 #27 0.000 H10 #28 0.450 H11 #29 0.150 H12 #30 0.150 H13 #31 0.150 # fchar C1 #1 0.000 N1 #2 0.000 N2 #3 0.000 C2 #4 0.000 C3 #5 0.000 N3 #6 0.500 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 N4 #10 0.500 C7 #11 0.000 C8 #12 0.000 C9 #13 0.000 C10 #14 0.000 F1 #15 0.000 C11 #16 0.000 C12 #17 0.000 N5 #18 0.000 H1 #19 0.000 H2 #20 0.000 H3 #21 0.000 H4 #22 0.000 H5 #23 0.000 H6 #24 0.000 H7 #25 0.000 H8 #26 0.000 H9 #27 0.000 H10 #28 0.000 H11 #29 0.000 H12 #30 0.000 H13 #31 0.000 model VEXKOY RING 1 HAS 3 SUBRINGS SUBRING 1 has 6 PI electrons PI PAIR ON O OR S 9 SUBRING 2 has 2 PI electrons SUBRING 3 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 3 IS AROMATIC EXOCYCLIC MULT BOND 2 1 EXOCYCLIC MULT BOND 3 4 EXOCYCLIC MULT BOND 15 14 EXOCYCLIC MULT BOND 10 11 SUBRING 2 ALSO RECOGNIZED AS AROMATIC # ty N1 #1 38 C1 #2 64 C2 #3 63 C3 #4 37 C4 #5 37 C5 #6 37 C6 #7 4 N2 #8 42 O1 #9 59 C7 #10 64 C8 #11 37 C9 #12 37 C10 #13 37 C11 #14 37 C12 #15 63 H1 #16 5 H2 #17 5 H3 #18 5 H4 #19 5 H5 #20 5 H6 #21 5 # symb N1 #1 NPYD C1 #2 C5B C2 #3 C5A C3 #4 CB C4 #5 CB C5 #6 CB C6 #7 CSP N2 #8 NSP O1 #9 OFUR C7 #10 C5B C8 #11 CB C9 #12 CB C10 #13 CB C11 #14 CB C12 #15 C5A H1 #16 HC H2 #17 HC H3 #18 HC H4 #19 HC H5 #20 HC H6 #21 HC # char N1 #1 -0.566 C1 #2 0.256 C2 #3 0.140 C3 #4 -0.150 C4 #5 -0.150 C5 #6 0.383 C6 #7 0.484 N2 #8 -0.557 O1 #9 -0.280 C7 #10 0.000 C8 #11 -0.150 C9 #12 -0.150 C10 #13 -0.150 C11 #14 -0.150 C12 #15 0.140 H1 #16 0.150 H2 #17 0.150 H3 #18 0.150 H4 #19 0.150 H5 #20 0.150 H6 #21 0.150 # fchar N1 #1 0.000 C1 #2 0.000 C2 #3 0.000 C3 #4 0.000 C4 #5 0.000 C5 #6 0.000 C6 #7 0.000 N2 #8 0.000 O1 #9 0.000 C7 #10 0.000 C8 #11 0.000 C9 #12 0.000 C10 #13 0.000 C11 #14 0.000 C12 #15 0.000 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 model VEXMOA RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty N1 #1 9 C1 #2 3 C2 #3 37 C3 #4 37 C4 #5 37 C5 #6 37 C6 #7 37 N2 #8 38 C7 #9 37 C8 #10 37 C9 #11 37 C10 #12 37 C11 #13 37 C12 #14 37 O1 #15 6 H1 #16 5 H2 #17 5 H3 #18 5 H4 #19 5 H5 #20 5 H6 #21 5 H7 #22 5 H8 #23 5 H9 #24 5 H10 #25 21 # symb N1 #1 N=C C1 #2 C=N C2 #3 CB C3 #4 CB C4 #5 CB C5 #6 CB C6 #7 CB N2 #8 NPYD C7 #9 CB C8 #10 CB C9 #11 CB C10 #12 CB C11 #13 CB C12 #14 CB O1 #15 -O- H1 #16 HC H2 #17 HC H3 #18 HC H4 #19 HC H5 #20 HC H6 #21 HC H7 #22 HC H8 #23 HC H9 #24 HC H10 #25 HO # char N1 #1 -0.513 C1 #2 0.278 C2 #3 0.396 C3 #4 -0.150 C4 #5 -0.150 C5 #6 -0.150 C6 #7 0.160 N2 #8 -0.620 C7 #9 0.086 C8 #10 -0.150 C9 #11 -0.150 C10 #12 -0.150 C11 #13 -0.150 C12 #14 -0.150 O1 #15 -0.337 H1 #16 0.150 H2 #17 0.150 H3 #18 0.150 H4 #19 0.150 H5 #20 0.150 H6 #21 0.150 H7 #22 0.150 H8 #23 0.150 H9 #24 0.150 H10 #25 0.400 # fchar N1 #1 0.000 C1 #2 0.000 C2 #3 0.000 C3 #4 0.000 C4 #5 0.000 C5 #6 0.000 C6 #7 0.000 N2 #8 0.000 C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 C10 #12 0.000 C11 #13 0.000 C12 #14 0.000 O1 #15 0.000 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000 H10 #25 0.000 model VEYBIK RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 3 SUBRING 1 has 2 PI electrons # ty SI1 #1 19 SI2 #2 19 O1 #3 6 O2 #4 6 O3 #5 6 C1 #6 1 C2 #7 1 C3 #8 1 C4 #9 1 C5 #10 1 H1 #11 21 H2 #12 21 H3 #13 5 H4 #14 5 H9 #15 5 H10 #16 5 H11 #17 5 H12 #18 5 H13 #19 5 H14 #20 5 H15 #21 5 H16 #22 5 H17 #23 5 H18 #24 5 # symb SI1 #1 SI SI2 #2 SI O1 #3 -O- O2 #4 -O- O3 #5 -O- C1 #6 CR C2 #7 CR C3 #8 CR C4 #9 CR C5 #10 CR H1 #11 HO H2 #12 HO H3 #13 HC H4 #14 HC H9 #15 HC H10 #16 HC H11 #17 HC H12 #18 HC H13 #19 HC H14 #20 HC H15 #21 HC H16 #22 HC H17 #23 HC H18 #24 HC # char SI1 #1 0.756 SI2 #2 0.756 O1 #3 -0.595 O2 #4 -0.697 O3 #5 -0.697 C1 #6 -0.081 C2 #7 0.000 C3 #8 -0.081 C4 #9 -0.081 C5 #10 -0.081 H1 #11 0.400 H2 #12 0.400 H3 #13 0.000 H4 #14 0.000 H9 #15 0.000 H10 #16 0.000 H11 #17 0.000 H12 #18 0.000 H13 #19 0.000 H14 #20 0.000 H15 #21 0.000 H16 #22 0.000 H17 #23 0.000 H18 #24 0.000 # fchar SI1 #1 0.000 SI2 #2 0.000 O1 #3 0.000 O2 #4 0.000 O3 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000 C4 #9 0.000 C5 #10 0.000 H1 #11 0.000 H2 #12 0.000 H3 #13 0.000 H4 #14 0.000 H9 #15 0.000 H10 #16 0.000 H11 #17 0.000 H12 #18 0.000 H13 #19 0.000 H14 #20 0.000 H15 #21 0.000 H16 #22 0.000 H17 #23 0.000 H18 #24 0.000 model VEYWAX # ty CL1 #1 12 O1 #2 6 O2 #3 6 N1 #4 9 N2 #5 9 C1 #6 3 C2 #7 3 H1 #8 21 H2 #9 21 H3 #10 5 # symb CL1 #1 CL O1 #2 -O- O2 #3 -O- N1 #4 N=C N2 #5 N=C C1 #6 C=N C2 #7 C=N H1 #8 HO H2 #9 HO H3 #10 HC # char CL1 #1 -0.209 O1 #2 -0.337 O2 #3 -0.337 N1 #4 -0.513 N2 #5 -0.513 C1 #6 0.659 C2 #7 0.390 H1 #8 0.400 H2 #9 0.400 H3 #10 0.060 # fchar CL1 #1 0.000 O1 #2 0.000 O2 #3 0.000 N1 #4 0.000 N2 #5 0.000 C1 #6 0.000 C2 #7 0.000 H1 #8 0.000 H2 #9 0.000 H3 #10 0.000 model VEZBUX RING 1 HAS 2 SUBRINGS PI PAIR ON O OR S 3 SUBRING 1 has 4 PI electrons SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC # ty CL1 #1 12 P1 #2 25 O1 #3 6 O2 #4 32 C1 #5 1 C2 #6 1 C3 #7 37 C4 #8 37 C5 #9 37 C6 #10 37 C7 #11 37 C8 #12 37 H1 #13 5 H2 #14 5 H3 #15 5 H4 #16 5 H5 #17 5 H6 #18 5 H7 #19 5 H8 #20 5 # symb CL1 #1 CL P1 #2 PO O1 #3 OC=C O2 #4 OP C1 #5 CR C2 #6 CR C3 #7 CB C4 #8 CB C5 #9 CB C6 #10 CB C7 #11 CB C8 #12 CB H1 #13 HC H2 #14 HC H3 #15 HC H4 #16 HC H5 #17 HC H6 #18 HC H7 #19 HC H8 #20 HC # char CL1 #1 -0.290 P1 #2 0.839 O1 #3 -0.363 O2 #4 -0.700 C1 #5 0.280 C2 #6 0.290 C3 #7 -0.139 C4 #8 0.083 C5 #9 -0.150 C6 #10 -0.150 C7 #11 -0.150 C8 #12 -0.150 H1 #13 0.000 H2 #14 0.000 H3 #15 0.000 H4 #16 0.000 H5 #17 0.150 H6 #18 0.150 H7 #19 0.150 H8 #20 0.150 # fchar CL1 #1 0.000 P1 #2 0.000 O1 #3 0.000 O2 #4 0.000 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000 H1 #13 0.000 H2 #14 0.000 H3 #15 0.000 H4 #16 0.000 H5 #17 0.000 H6 #18 0.000 H7 #19 0.000 H8 #20 0.000 model VICGAP RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 1 PI PAIR ON SP2-N 17 SUBRING 1 has 6 PI electrons RING 2 HAS 1 SUBRINGS PI PAIR ON O OR S 24 SUBRING 1 has 2 PI electrons # ty N1 #1 40 C1 #2 3 C2 #3 3 O1 #4 7 C3 #5 1 C4 #6 1 C5 #7 1 O2 #8 6 O3 #9 6 H1 #10 5 H2 #11 28 H3 #12 5 H4 #13 5 H5 #14 5 H6 #15 21 H7 #16 21 N2 #17 10 N3 #18 9 C6 #19 1 N4 #20 40 C7 #21 1 C8 #22 1 O4 #23 6 O5 #24 6 H8 #25 5 H9 #26 5 H10 #27 28 H11 #28 5 H12 #29 5 H13 #30 5 H14 #31 21 # symb N1 #1 NC=N C1 #2 CONN C2 #3 CGD O1 #4 O=CN C3 #5 CR C4 #6 CR C5 #7 CR O2 #8 OR O3 #9 OR H1 #10 HC H2 #11 HNCN H3 #12 HC H4 #13 HC H5 #14 HC H6 #15 HOR H7 #16 HOR N2 #17 NC=O N3 #18 N=C C6 #19 CR N4 #20 NC=N C7 #21 CR C8 #22 CR O4 #23 OR O5 #24 OR H8 #25 HC H9 #26 HC H10 #27 HNCN H11 #28 HC H12 #29 HC H13 #30 HC H14 #31 HOR # char N1 #1 -0.439 C1 #2 0.841 C2 #3 0.550 O1 #4 -0.570 C3 #5 0.649 C4 #6 0.280 C5 #7 0.280 O2 #8 -0.680 O3 #9 -0.680 H1 #10 0.000 H2 #11 0.400 H3 #12 0.000 H4 #13 0.000 H5 #14 0.000 H6 #15 0.400 H7 #16 0.400 N2 #17 -0.340 N3 #18 -0.661 C6 #19 0.300 N4 #20 -0.850 C7 #21 0.280 C8 #22 0.280 O4 #23 -0.680 O5 #24 -0.560 H8 #25 0.000 H9 #26 0.000 H10 #27 0.400 H11 #28 0.000 H12 #29 0.000 H13 #30 0.000 H14 #31 0.400 # fchar N1 #1 0.000 C1 #2 0.000 C2 #3 0.000 O1 #4 0.000 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 O2 #8 0.000 O3 #9 0.000 H1 #10 0.000 H2 #11 0.000 H3 #12 0.000 H4 #13 0.000 H5 #14 0.000 H6 #15 0.000 H7 #16 0.000 N2 #17 0.000 N3 #18 0.000 C6 #19 0.000 N4 #20 0.000 C7 #21 0.000 C8 #22 0.000 O4 #23 0.000 O5 #24 0.000 H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 H11 #28 0.000 H12 #29 0.000 H13 #30 0.000 H14 #31 0.000 model VICGET RING 1 HAS 2 SUBRINGS SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 9 SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 2 IS AROMATIC RING 2 HAS 1 SUBRINGS PI PAIR ON O OR S 20 SUBRING 1 has 2 PI electrons # ty N1 #1 38 C1 #2 37 N2 #3 38 C2 #4 63 C3 #5 64 C4 #6 37 N3 #7 66 C5 #8 63 N4 #9 39 N5 #10 40 S1 #11 17 O1 #12 7 N6 #13 8 C6 #14 1 C7 #15 1 C8 #16 1 C9 #17 1 C10 #18 1 O2 #19 6 O3 #20 6 O4 #21 6 H1 #22 5 H2 #23 28 H3 #24 28 H4 #25 23 H5 #26 23 H6 #27 5 H7 #28 5 H8 #29 5 H9 #30 5 H10 #31 5 H12 #32 5 H13 #33 21 H14 #34 21 H11 #35 5 # symb N1 #1 NPYD C1 #2 CB N2 #3 NPYD C2 #4 C5A C3 #5 C5B C4 #6 CB N3 #7 N5B C5 #8 C5A N4 #9 NPYL N5 #10 NC=N S1 #11 S=O O1 #12 O=S N6 #13 NR C6 #14 CR C7 #15 CR C8 #16 CR C9 #17 CR C10 #18 CR O2 #19 OR O3 #20 OR O4 #21 OR H1 #22 HC H2 #23 HNCN H3 #24 HNCN H4 #25 HNR H5 #26 HNR H6 #27 HC H7 #28 HC H8 #29 HC H9 #30 HC H10 #31 HC H12 #32 HC H13 #33 HOR H14 #34 HOR H11 #35 HC # char N1 #1 -0.620 C1 #2 0.720 N2 #3 -0.567 C2 #4 0.105 C3 #5 0.227 C4 #6 0.374 N3 #7 -0.565 C5 #8 0.037 N4 #9 0.048 N5 #10 -0.900 S1 #11 0.498 O1 #12 -0.500 N6 #13 -0.782 C6 #14 0.536 C7 #15 0.000 C8 #16 0.280 C9 #17 0.280 C10 #18 0.280 O2 #19 -0.680 O3 #20 -0.560 O4 #21 -0.680 H1 #22 0.150 H2 #23 0.400 H3 #24 0.400 H4 #25 0.360 H5 #26 0.360 H6 #27 0.000 H7 #28 0.000 H8 #29 0.000 H9 #30 0.000 H10 #31 0.000 H12 #32 0.000 H13 #33 0.400 H14 #34 0.400 H11 #35 0.000 # fchar N1 #1 0.000 C1 #2 0.000 N2 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 N3 #7 0.000 C5 #8 0.000 N4 #9 0.000 N5 #10 0.000 S1 #11 0.000 O1 #12 0.000 N6 #13 0.000 C6 #14 0.000 C7 #15 0.000 C8 #16 0.000 C9 #17 0.000 C10 #18 0.000 O2 #19 0.000 O3 #20 0.000 O4 #21 0.000 H1 #22 0.000 H2 #23 0.000 H3 #24 0.000 H4 #25 0.000 H5 #26 0.000 H6 #27 0.000 H7 #28 0.000 H8 #29 0.000 H9 #30 0.000 H10 #31 0.000 H12 #32 0.000 H13 #33 0.000 H14 #34 0.000 H11 #35 0.000 model VICKIB RING 1 HAS 2 SUBRINGS SUBRING 1 has 0 PI electrons SUBRING 2 has 0 PI electrons # ty CL1 #1 12 S1 #2 74 O1 #3 7 O2 #4 7 C1 #5 3 C2 #6 1 C3 #7 3 C4 #8 1 C5 #9 1 C6 #10 1 C7 #11 1 C8 #12 1 C9 #13 1 C10 #14 1 H1 #15 5 H2 #16 5 H3 #17 5 H4 #18 5 H5 #19 5 H6 #20 5 H7 #21 5 H8 #22 5 H9 #23 5 H10 #24 5 H11 #25 5 H12 #26 5 H13 #27 5 # symb CL1 #1 CL S1 #2 =S=O O1 #3 O=S= O2 #4 O=CR C1 #5 CS=O C2 #6 CR C3 #7 C=OR C4 #8 CR C5 #9 CR C6 #10 CR C7 #11 CR C8 #12 CR C9 #13 CR C10 #14 CR H1 #15 HC H2 #16 HC H3 #17 HC H4 #18 HC H5 #19 HC H6 #20 HC H7 #21 HC H8 #22 HC H9 #23 HC H10 #24 HC H11 #25 HC H12 #26 HC H13 #27 HC # char CL1 #1 -0.209 S1 #2 0.181 O1 #3 -0.500 O2 #4 -0.570 C1 #5 0.467 C2 #6 0.122 C3 #7 0.448 C4 #8 0.061 C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000 C9 #13 0.000 C10 #14 0.000 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 H9 #23 0.000 H10 #24 0.000 H11 #25 0.000 H12 #26 0.000 H13 #27 0.000 # fchar CL1 #1 0.000 S1 #2 0.000 O1 #3 0.000 O2 #4 0.000 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000 C9 #13 0.000 C10 #14 0.000 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 H9 #23 0.000 H10 #24 0.000 H11 #25 0.000 H12 #26 0.000 H13 #27 0.000 model VICPOM RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 2 SUBRINGS SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 5 SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 2 IS AROMATIC # ty O1 #1 59 N1 #2 38 N2 #3 58 N3 #4 40 N4 #5 39 N5 #6 66 C1 #7 37 C2 #8 64 C3 #9 63 C4 #10 37 C5 #11 63 C6 #12 1 C7 #13 63 C8 #14 64 C9 #15 64 C10 #16 63 H1 #17 36 H2 #18 28 H3 #19 23 H4 #20 5 H5 #21 5 H6 #22 5 H7 #23 5 H8 #24 5 H9 #25 5 H10 #26 5 # symb O1 #1 OFUR N1 #2 NPYD N2 #3 NPD+ N3 #4 NC=N N4 #5 NPYL N5 #6 N5B C1 #7 CB C2 #8 C5B C3 #9 C5A C4 #10 CB C5 #11 C5A C6 #12 CR C7 #13 C5A C8 #14 C5B C9 #15 C5B C10 #16 C5A H1 #17 HPD+ H2 #18 HNCN H3 #19 HPYL H4 #20 HC H5 #21 HC H6 #22 HC H7 #23 HC H8 #24 HC H9 #25 HC H10 #26 HC # char O1 #1 -0.280 N1 #2 -0.620 N2 #3 -0.125 N3 #4 -0.869 N4 #5 0.033 N5 #6 -0.565 C1 #7 0.521 C2 #8 0.534 C3 #9 -0.152 C4 #10 0.410 C5 #11 0.037 C6 #12 0.549 C7 #13 -0.040 C8 #14 -0.150 C9 #15 -0.150 C10 #16 -0.010 H1 #17 0.457 H2 #18 0.400 H3 #19 0.270 H4 #20 0.150 H5 #21 0.150 H6 #22 0.000 H7 #23 0.000 H8 #24 0.150 H9 #25 0.150 H10 #26 0.150 # fchar O1 #1 0.000 N1 #2 0.000 N2 #3 1.000 N3 #4 0.000 N4 #5 0.000 N5 #6 0.000 C1 #7 0.000 C2 #8 0.000 C3 #9 0.000 C4 #10 0.000 C5 #11 0.000 C6 #12 0.000 C7 #13 0.000 C8 #14 0.000 C9 #15 0.000 C10 #16 0.000 H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000 H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 H10 #26 0.000 model VIDKUO RING 1 HAS 1 SUBRINGS SUBRING 1 has 2 PI electrons # ty N1 #1 34 N2 #2 9 C1 #3 3 C2 #4 1 C3 #5 1 C4 #6 1 C5 #7 1 C6 #8 1 H1 #9 36 H2 #10 36 H3 #11 5 H4 #12 5 H5 #13 5 H6 #14 5 H7 #15 5 H8 #16 5 H9 #17 5 H10 #18 5 H11 #19 5 H12 #20 5 H13 #21 5 # symb N1 #1 NR+ N2 #2 N=C C1 #3 C=N C2 #4 CR C3 #5 CR C4 #6 CR C5 #7 CR C6 #8 CR H1 #9 HNR+ H2 #10 HNR+ H3 #11 HC H4 #12 HC H5 #13 HC H6 #14 HC H7 #15 HC H8 #16 HC H9 #17 HC H10 #18 HC H11 #19 HC H12 #20 HC H13 #21 HC # char N1 #1 -0.588 N2 #2 -0.265 C1 #3 0.328 C2 #4 0.061 C3 #5 0.503 C4 #6 0.061 C5 #7 0.000 C6 #8 0.000 H1 #9 0.450 H2 #10 0.450 H3 #11 0.000 H4 #12 0.000 H5 #13 0.000 H6 #14 0.000 H7 #15 0.000 H8 #16 0.000 H9 #17 0.000 H10 #18 0.000 H11 #19 0.000 H12 #20 0.000 H13 #21 0.000 # fchar N1 #1 1.000 N2 #2 0.000 C1 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000 H1 #9 0.000 H2 #10 0.000 H3 #11 0.000 H4 #12 0.000 H5 #13 0.000 H6 #14 0.000 H7 #15 0.000 H8 #16 0.000 H9 #17 0.000 H10 #18 0.000 H11 #19 0.000 H12 #20 0.000 H13 #21 0.000 model VIFFEV RING 1 HAS 4 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 4 PI electrons PI PAIR ON SP2-N 2 SUBRING 2 has 6 PI electrons SUBRING 3 has 6 PI electrons SUBRING 4 has 6 PI electrons SUBRING 2 IS AROMATIC SUBRING 3 IS AROMATIC SUBRING 4 IS AROMATIC EXOCYCLIC MULT BOND 11 12 EXOCYCLIC MULT BOND 16 15 SUBRING 1 ALSO RECOGNIZED AS AROMATIC # ty S1 #1 44 N5 #2 39 C7 #3 78 C8 #4 64 C9 #5 37 C10 #6 37 C11 #7 37 C12 #8 37 C13 #9 63 C14 #10 78 C15 #11 64 C16 #12 37 C17 #13 37 C18 #14 37 C19 #15 37 C20 #16 63 H1 #17 23 H2 #18 5 H3 #19 5 H4 #20 5 H5 #21 5 H6 #22 5 H7 #23 5 H8 #24 5 H9 #25 5 # symb S1 #1 STHI N5 #2 NPYL C7 #3 C5 C8 #4 C5B C9 #5 CB C10 #6 CB C11 #7 CB C12 #8 CB C13 #9 C5A C14 #10 C5 C15 #11 C5B C16 #12 CB C17 #13 CB C18 #14 CB C19 #15 CB C20 #16 C5A H1 #17 HPYL H2 #18 HC H3 #19 HC H4 #20 HC H5 #21 HC H6 #22 HC H7 #23 HC H8 #24 HC H9 #25 HC # char S1 #1 -0.109 N5 #2 -0.054 C7 #3 0.082 C8 #4 -0.013 C9 #5 -0.150 C10 #6 -0.150 C11 #7 -0.150 C12 #8 -0.150 C13 #9 -0.152 C14 #10 -0.051 C15 #11 -0.013 C16 #12 -0.150 C17 #13 -0.150 C18 #14 -0.150 C19 #15 -0.150 C20 #16 0.040 H1 #17 0.270 H2 #18 0.150 H3 #19 0.150 H4 #20 0.150 H5 #21 0.150 H6 #22 0.150 H7 #23 0.150 H8 #24 0.150 H9 #25 0.150 # fchar S1 #1 0.000 N5 #2 0.000 C7 #3 0.000 C8 #4 0.000 C9 #5 0.000 C10 #6 0.000 C11 #7 0.000 C12 #8 0.000 C13 #9 0.000 C14 #10 0.000 C15 #11 0.000 C16 #12 0.000 C17 #13 0.000 C18 #14 0.000 C19 #15 0.000 C20 #16 0.000 H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000 H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 model VIGPEG RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 2 SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 5 SUBRING 2 has 4 PI electrons SUBRING 1 IS AROMATIC # ty N1 #1 65 N2 #2 39 C1 #3 63 C2 #4 3 N3 #5 10 C3 #6 3 N4 #7 9 C4 #8 64 C5 #9 64 C6 #10 1 C7 #11 1 C8 #12 1 C9 #13 1 C10 #14 1 C11 #15 1 O1 #16 7 O2 #17 6 H1 #18 5 H2 #19 28 H3 #20 5 H4 #21 5 H5 #22 5 H6 #23 5 H7 #24 5 H8 #25 5 H9 #26 5 H10 #27 5 H11 #28 5 H12 #29 5 H13 #30 5 H14 #31 5 H15 #32 5 H16 #33 21 # symb N1 #1 N5A N2 #2 NPYL C1 #3 C5A C2 #4 C=ON N3 #5 NC=O C3 #6 C=N N4 #7 N=C C4 #8 C5B C5 #9 C5B C6 #10 CR C7 #11 CR C8 #12 CR C9 #13 CR C10 #14 CR C11 #15 CR O1 #16 O=CN O2 #17 OR H1 #18 HC H2 #19 HNCO H3 #20 HC H4 #21 HC H5 #22 HC H6 #23 HC H7 #24 HC H8 #25 HC H9 #26 HC H10 #27 HC H11 #28 HC H12 #29 HC H13 #30 HC H14 #31 HC H15 #32 HC H16 #33 HOR # char N1 #1 -0.707 N2 #2 0.314 C1 #3 -0.302 C2 #4 0.716 N3 #5 -0.490 C3 #6 0.450 N4 #7 -0.575 C4 #8 0.414 C5 #9 -0.086 C6 #10 0.256 C7 #11 0.000 C8 #12 0.000 C9 #13 0.280 C10 #14 0.000 C11 #15 0.000 O1 #16 -0.570 O2 #17 -0.680 H1 #18 0.150 H2 #19 0.370 H3 #20 0.060 H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000 H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 H11 #28 0.000 H12 #29 0.000 H13 #30 0.000 H14 #31 0.000 H15 #32 0.000 H16 #33 0.400 # fchar N1 #1 0.000 N2 #2 0.000 C1 #3 0.000 C2 #4 0.000 N3 #5 0.000 C3 #6 0.000 N4 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000 C9 #13 0.000 C10 #14 0.000 C11 #15 0.000 O1 #16 0.000 O2 #17 0.000 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000 H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000 H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 H11 #28 0.000 H12 #29 0.000 H13 #30 0.000 H14 #31 0.000 H15 #32 0.000 H16 #33 0.000 model VIGTUA RING 1 HAS 5 SUBRINGS SUBRING 3 IS A 3-MEMBERED RING SUBRING 4 IS A 3-MEMBERED RING SUBRING 1 has 6 PI electrons SUBRING 2 has 0 PI electrons SUBRING 5 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 5 IS AROMATIC # ty N1 #1 38 N2 #2 38 C1 #3 22 C2 #4 22 C3 #5 22 C4 #6 37 C5 #7 37 C6 #8 37 C7 #9 37 C8 #10 37 C9 #11 37 C10 #12 37 C11 #13 37 C12 #14 22 H1 #15 5 H2 #16 5 H3 #17 5 H4 #18 5 H5 #19 5 H6 #20 5 H7 #21 5 H8 #22 5 # symb N1 #1 NPYD N2 #2 NPYD C1 #3 CR3R C2 #4 CR3R C3 #5 CR3R C4 #6 CB C5 #7 CB C6 #8 CB C7 #9 CB C8 #10 CB C9 #11 CB C10 #12 CB C11 #13 CB C12 #14 CR3R H1 #15 HC H2 #16 HC H3 #17 HC H4 #18 HC H5 #19 HC H6 #20 HC H7 #21 HC H8 #22 HC # char N1 #1 -0.620 N2 #2 -0.620 C1 #3 -0.068 C2 #4 -0.100 C3 #5 -0.068 C4 #6 0.278 C5 #7 0.310 C6 #8 -0.150 C7 #9 -0.150 C8 #10 -0.150 C9 #11 -0.150 C10 #12 0.310 C11 #13 0.278 C12 #14 -0.100 H1 #15 0.100 H2 #16 0.100 H3 #17 0.100 H4 #18 0.150 H5 #19 0.150 H6 #20 0.150 H7 #21 0.150 H8 #22 0.100 # fchar N1 #1 0.000 N2 #2 0.000 C1 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000 C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 C10 #12 0.000 C11 #13 0.000 C12 #14 0.000 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 model VIHHID RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 4 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty S1 #1 15 S2 #2 74 O1 #3 7 N1 #4 9 C1 #5 3 C2 #6 1 C3 #7 3 C4 #8 37 C5 #9 37 C6 #10 37 C7 #11 37 C8 #12 37 C9 #13 37 C10 #14 1 H1 #15 5 H2 #16 5 H3 #17 5 H4 #18 5 H5 #19 5 H6 #20 5 H7 #21 5 H8 #22 5 C10G #23 1 H1G #24 5 H2G #25 5 H3G #26 5 # symb S1 #1 S S2 #2 =S=O O1 #3 O=S= N1 #4 N=C C1 #5 CS=O C2 #6 CR C3 #7 C=N C4 #8 CB C5 #9 CB C6 #10 CB C7 #11 CB C8 #12 CB C9 #13 CB C10 #14 CR H1 #15 HC H2 #16 HC H3 #17 HC H4 #18 HC H5 #19 HC H6 #20 HC H7 #21 HC H8 #22 HC C10G #23 CR H1G #24 HC H2G #25 HC H3G #26 HC # char S1 #1 -0.282 S2 #2 0.181 O1 #3 -0.500 N1 #4 -0.696 C1 #5 0.399 C2 #6 0.307 C3 #7 0.505 C4 #8 0.086 C5 #9 -0.150 C6 #10 -0.150 C7 #11 -0.150 C8 #12 -0.150 C9 #13 -0.150 C10 #14 0.000 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.150 H5 #19 0.150 H6 #20 0.150 H7 #21 0.150 H8 #22 0.150 C10G #23 0.000 H1G #24 0.000 H2G #25 0.000 H3G #26 0.000 # fchar S1 #1 0.000 S2 #2 0.000 O1 #3 0.000 N1 #4 0.000 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000 C9 #13 0.000 C10 #14 0.000 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 C10G #23 0.000 H1G #24 0.000 H2G #25 0.000 H3G #26 0.000 model VIKVIU RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING # ty C1 #1 22 C2 #2 22 C3 #3 22 C4 #4 1 C5 #5 1 C6 #6 3 N1 #7 45 O1 #8 7 O2 #9 6 O3 #10 32 O4 #11 32 H1 #12 5 H2 #13 5 H3 #14 5 H4 #15 5 H5 #16 5 H6 #17 5 H7 #18 5 H8 #19 5 H9 #20 24 # symb C1 #1 CR3R C2 #2 CR3R C3 #3 CR3R C4 #4 CR C5 #5 CR C6 #6 COO N1 #7 NO2 O1 #8 O=CO O2 #9 OC=O O3 #10 O2N O4 #11 O2N H1 #12 HC H2 #13 HC H3 #14 HC H4 #15 HC H5 #16 HC H6 #17 HC H7 #18 HC H8 #19 HC H9 #20 HOCO # char C1 #1 0.165 C2 #2 -0.195 C3 #3 -0.195 C4 #4 0.095 C5 #5 0.095 C6 #6 0.720 N1 #7 0.875 O1 #8 -0.570 O2 #9 -0.650 O3 #10 -0.520 O4 #11 -0.520 H1 #12 0.100 H2 #13 0.100 H3 #14 0.000 H4 #15 0.000 H5 #16 0.000 H6 #17 0.000 H7 #18 0.000 H8 #19 0.000 H9 #20 0.500 # fchar C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 N1 #7 0.000 O1 #8 0.000 O2 #9 0.000 O3 #10 0.000 O4 #11 0.000 H1 #12 0.000 H2 #13 0.000 H3 #14 0.000 H4 #15 0.000 H5 #16 0.000 H6 #17 0.000 H7 #18 0.000 H8 #19 0.000 H9 #20 0.000 model VIKYAP RING 1 HAS 5 SUBRINGS SUBRING 2 IS A 4-MEMBERED RING SUBRING 1 has 0 PI electrons SUBRING 3 has 0 PI electrons SUBRING 4 has 0 PI electrons SUBRING 5 has 0 PI electrons # ty C1 #1 1 C2 #2 20 C3 #3 20 C4 #4 3 C5 #5 1 C6 #6 1 C7 #7 1 C8 #8 20 C9 #9 20 C10 #10 1 C11 #11 1 BR1 #12 13 N1 #13 45 O1 #14 32 O2 #15 32 O3 #16 7 H1 #17 5 H2 #18 5 H3 #19 5 H4 #20 5 H5 #21 5 H6 #22 5 H7 #23 5 H8 #24 5 H9 #25 5 H10 #26 5 # symb C1 #1 CR C2 #2 CR4R C3 #3 CR4R C4 #4 C=OR C5 #5 CR C6 #6 CR C7 #7 CR C8 #8 CR4R C9 #9 CR4R C10 #10 CR C11 #11 CR BR1 #12 BR N1 #13 NO2 O1 #14 O2N O2 #15 O2N O3 #16 O=CR H1 #17 HC H2 #18 HC H3 #19 HC H4 #20 HC H5 #21 HC H6 #22 HC H7 #23 HC H8 #24 HC H9 #25 HC H10 #26 HC # char C1 #1 0.470 C2 #2 0.000 C3 #3 0.053 C4 #4 0.456 C5 #5 0.061 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 C10 #10 0.000 C11 #11 0.000 BR1 #12 -0.230 N1 #13 0.800 O1 #14 -0.520 O2 #15 -0.520 O3 #16 -0.570 H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000 H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 H10 #26 0.000 # fchar C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 C10 #10 0.000 C11 #11 0.000 BR1 #12 0.000 N1 #13 0.000 O1 #14 0.000 O2 #15 0.000 O3 #16 0.000 H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000 H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 H10 #26 0.000 model VIMHII # ty CL1 #1 77 O1 #2 32 O2 #3 32 O3 #4 32 O4 #5 32 # symb CL1 #1 CLO4 O1 #2 O4CL O2 #3 O4CL O3 #4 O4CL O4 #5 O4CL # char CL1 #1 1.300 O1 #2 -0.575 O2 #3 -0.575 O3 #4 -0.575 O4 #5 -0.575 # fchar CL1 #1 0.000 O1 #2 -0.250 O2 #3 -0.250 O3 #4 -0.250 O4 #5 -0.250 model VIPXAT RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 7 SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 7 SUBRING 2 has 6 PI electrons # ty N1 #1 9 C1 #2 3 O1 #3 6 C2 #4 2 C3 #5 1 C4 #6 2 N2 #7 55 C5 #8 3 O2 #9 7 C6 #10 2 C7 #11 1 C8 #12 2 N3 #13 55 C9 #14 57 H1 #15 29 H2 #16 5 H3 #17 5 H4 #18 5 H5 #19 5 H6 #20 5 H7 #21 5 H8 #22 5 H9 #23 5 H10 #24 36 # symb N1 #1 N=C C1 #2 C=N O1 #3 OC=N C2 #4 C=C C3 #5 CR C4 #6 C=C N2 #7 NCN+ C5 #8 C=ON O2 #9 O=CN C6 #10 C=C C7 #11 CR C8 #12 C=C N3 #13 NCN+ C9 #14 CNN+ H1 #15 HOCN H2 #16 HC H3 #17 HC H4 #18 HC H5 #19 HC H6 #20 HC H7 #21 HC H8 #22 HC H9 #23 HC H10 #24 HNN+ # char N1 #1 -0.651 C1 #2 0.586 O1 #3 -0.600 C2 #4 -0.124 C3 #5 0.138 C4 #6 0.191 N2 #7 -0.576 C5 #8 0.937 O2 #9 -0.570 C6 #10 -0.124 C7 #11 0.138 C8 #12 0.191 N3 #13 -0.645 C9 #14 0.910 H1 #15 0.450 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.150 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 H9 #23 0.150 H10 #24 0.450 # fchar N1 #1 0.000 C1 #2 0.000 O1 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 N2 #7 0.500 C5 #8 0.000 O2 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000 N3 #13 0.500 C9 #14 0.000 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 H9 #23 0.000 H10 #24 0.000 model VIRBON RING 1 HAS 2 SUBRINGS SUBRING 1 IS A 4-MEMBERED RING SUBRING 2 has 0 PI electrons # ty O1 #1 7 O2 #2 7 N1 #3 53 N2 #4 47 C1 #5 3 C2 #6 20 C3 #7 1 C4 #8 1 C5 #9 1 C6 #10 1 C7 #11 20 C8 #12 20 C9 #13 1 C10 #14 3 C11 #15 3 H1 #16 5 H2 #17 5 H3 #18 5 H4 #19 5 H5 #20 5 H6 #21 5 H7 #22 5 H8 #23 5 H9 #24 5 H10 #25 5 H11 #26 5 H12 #27 5 H13 #28 5 H14 #29 5 # symb O1 #1 O=CR O2 #2 O=CR N1 #3 =N= N2 #4 NAZT C1 #5 C=OR C2 #6 CR4R C3 #7 CR C4 #8 CR C5 #9 CR C6 #10 CR C7 #11 CR4R C8 #12 CR4R C9 #13 CR C10 #14 C=OR C11 #15 C=N H1 #16 HC H2 #17 HC H3 #18 HC H4 #19 HC H5 #20 HC H6 #21 HC H7 #22 HC H8 #23 HC H9 #24 HC H10 #25 HC H11 #26 HC H12 #27 HC H13 #28 HC H14 #29 HC # char O1 #1 -0.570 O2 #2 -0.570 N1 #3 0.357 N2 #4 -0.370 C1 #5 0.464 C2 #6 0.053 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.106 C9 #13 0.000 C10 #14 0.517 C11 #15 -0.047 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000 H10 #25 0.000 H11 #26 0.000 H12 #27 0.000 H13 #28 0.000 H14 #29 0.060 # fchar O1 #1 0.000 O2 #2 0.000 N1 #3 0.000 N2 #4 0.000 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000 C9 #13 0.000 C10 #14 0.000 C11 #15 0.000 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000 H10 #25 0.000 H11 #26 0.000 H12 #27 0.000 H13 #28 0.000 H14 #29 0.000 model VIWCOT RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 4-MEMBERED RING RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty C1 #1 3 C2 #2 30 C3 #3 20 C4 #4 2 C5 #5 37 C6 #6 37 C7 #7 37 C8 #8 37 C9 #9 37 C10 #10 37 O1 #11 6 O2 #12 7 H1 #13 5 H2 #14 5 H3 #15 5 H4 #16 5 H5 #17 5 H6 #18 5 H7 #19 5 H8 #20 5 # symb C1 #1 COO C2 #2 CE4R C3 #3 CR4R C4 #4 C=C C5 #5 CB C6 #6 CB C7 #7 CB C8 #8 CB C9 #9 CB C10 #10 CB O1 #11 OC=O O2 #12 O=CO H1 #13 HC H2 #14 HC H3 #15 HC H4 #16 HC H5 #17 HC H6 #18 HC H7 #19 HC H8 #20 HC # char C1 #1 0.791 C2 #2 -0.240 C3 #3 0.396 C4 #4 -0.147 C5 #5 0.028 C6 #6 -0.150 C7 #7 -0.150 C8 #8 -0.150 C9 #9 -0.150 C10 #10 -0.150 O1 #11 -0.408 O2 #12 -0.570 H1 #13 0.000 H2 #14 0.000 H3 #15 0.150 H4 #16 0.150 H5 #17 0.150 H6 #18 0.150 H7 #19 0.150 H8 #20 0.150 # fchar C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 C10 #10 0.000 O1 #11 0.000 O2 #12 0.000 H1 #13 0.000 H2 #14 0.000 H3 #15 0.000 H4 #16 0.000 H5 #17 0.000 H6 #18 0.000 H7 #19 0.000 H8 #20 0.000 model VIXRID RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 1 SUBRING 1 has 6 PI electrons PI PAIR ON O OR S 4 SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC # ty N1 #1 39 N2 #2 66 N3 #3 9 S1 #4 15 O1 #5 7 C1 #6 63 C2 #7 3 C3 #8 3 C4 #9 64 C5 #10 63 C6 #11 1 H1 #12 5 H2 #13 5 H3 #14 5 H4 #15 5 H5 #16 5 # symb N1 #1 NPYL N2 #2 N5B N3 #3 N=C S1 #4 S O1 #5 O=CR C1 #6 C5A C2 #7 C=N C3 #8 C=OR C4 #9 C5B C5 #10 C5A C6 #11 CR H1 #12 HC H2 #13 HC H3 #14 HC H4 #15 HC H5 #16 HC # char N1 #1 0.048 N2 #2 -0.565 N3 #3 -0.520 S1 #4 0.015 O1 #5 -0.570 C1 #6 0.037 C2 #7 0.390 C3 #8 0.655 C4 #9 0.282 C5 #10 -0.237 C6 #11 0.256 H1 #12 0.150 H2 #13 0.060 H3 #14 0.000 H4 #15 0.000 H5 #16 0.000 # fchar N1 #1 0.000 N2 #2 0.000 N3 #3 0.000 S1 #4 0.000 O1 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000 C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 H1 #12 0.000 H2 #13 0.000 H3 #14 0.000 H4 #15 0.000 H5 #16 0.000 model VIXXOP RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 4-MEMBERED RING # ty S1 #1 17 S2 #2 17 F1 #3 11 F2 #4 11 C1 #5 20 N1 #6 8 O1 #7 7 O2 #8 7 C2 #9 1 H1 #10 5 H2 #11 5 H3 #12 5 # symb S1 #1 S=O S2 #2 S=O F1 #3 F F2 #4 F C1 #5 CR4R N1 #6 NR O1 #7 O=S O2 #8 O=S C2 #9 CR H1 #10 HC H2 #11 HC H3 #12 HC # char S1 #1 0.390 S2 #2 0.390 F1 #3 -0.298 F2 #4 -0.298 C1 #5 0.940 N1 #6 -0.394 O1 #7 -0.500 O2 #8 -0.500 C2 #9 0.270 H1 #10 0.000 H2 #11 0.000 H3 #12 0.000 # fchar S1 #1 0.000 S2 #2 0.000 F1 #3 0.000 F2 #4 0.000 C1 #5 0.000 N1 #6 0.000 O1 #7 0.000 O2 #8 0.000 C2 #9 0.000 H1 #10 0.000 H2 #11 0.000 H3 #12 0.000 model VIYPAU RING 1 HAS 3 SUBRINGS SUBRING 3 IS A 4-MEMBERED RING PI PAIR ON O OR S 2 PI PAIR ON O OR S 3 SUBRING 1 has 4 PI electrons PI PAIR ON O OR S 4 SUBRING 2 has 2 PI electrons # ty BR1 #1 13 O1 #2 6 O2 #3 6 O3 #4 6 O4 #5 6 O5 #6 7 O6 #7 6 C1 #8 1 C2 #9 1 C3 #10 1 C4 #11 1 C5 #12 1 C6 #13 20 C7 #14 20 C8 #15 20 C9 #16 3 C10 #17 1 H1 #18 5 H2 #19 5 H3 #20 5 H5 #21 5 H6 #22 5 H7 #23 5 H8 #24 5 H9 #25 5 H10 #26 5 H11 #27 5 H12 #28 5 H4 #29 5 H13 #30 5 # symb BR1 #1 BR O1 #2 OR O2 #3 OR O3 #4 OR O4 #5 OR O5 #6 O=CO O6 #7 OC=O C1 #8 CR C2 #9 CR C3 #10 CR C4 #11 CR C5 #12 CR C6 #13 CR4R C7 #14 CR4R C8 #15 CR4R C9 #16 COO C10 #17 CR H1 #18 HC H2 #19 HC H3 #20 HC H5 #21 HC H6 #22 HC H7 #23 HC H8 #24 HC H9 #25 HC H10 #26 HC H11 #27 HC H12 #28 HC H4 #29 HC H13 #30 HC # char BR1 #1 -0.219 O1 #2 -0.560 O2 #3 -0.560 O3 #4 -0.538 O4 #5 -0.516 O5 #6 -0.570 O6 #7 -0.430 C1 #8 0.000 C2 #9 0.000 C3 #10 0.560 C4 #11 0.560 C5 #12 0.280 C6 #13 0.258 C7 #14 0.258 C8 #15 0.530 C9 #16 0.667 C10 #17 0.280 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000 H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 H10 #26 0.000 H11 #27 0.000 H12 #28 0.000 H4 #29 0.000 H13 #30 0.000 # fchar BR1 #1 0.000 O1 #2 0.000 O2 #3 0.000 O3 #4 0.000 O4 #5 0.000 O5 #6 0.000 O6 #7 0.000 C1 #8 0.000 C2 #9 0.000 C3 #10 0.000 C4 #11 0.000 C5 #12 0.000 C6 #13 0.000 C7 #14 0.000 C8 #15 0.000 C9 #16 0.000 C10 #17 0.000 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000 H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 H10 #26 0.000 H11 #27 0.000 H12 #28 0.000 H4 #29 0.000 H13 #30 0.000 model VOBLAZ RING 1 HAS 3 SUBRINGS PI PAIR ON SP2-N 14 PI PAIR ON SP2-N 13 SUBRING 1 has 4 PI electrons PI PAIR ON SP2-N 14 SUBRING 2 has 4 PI electrons SUBRING 3 has 6 PI electrons SUBRING 3 IS AROMATIC EXOCYCLIC MULT BOND 5 6 EXOCYCLIC MULT BOND 10 9 SUBRING 2 ALSO RECOGNIZED AS AROMATIC # ty C1 #1 63 C2 #2 1 C3 #3 1 C4 #4 3 C5 #5 63 C6 #6 37 C7 #7 37 C8 #8 37 C9 #9 37 C10 #10 64 C11 #11 1 C12 #12 1 N1 #13 40 N2 #14 39 N3 #15 66 O1 #16 7 H1 #17 28 H2 #18 5 H3 #19 5 H4 #20 5 H5 #21 5 H6 #22 5 H7 #23 5 H8 #24 5 H9 #25 5 H10 #26 5 H11 #27 5 H12 #28 5 H13 #29 5 # symb C1 #1 C5A C2 #2 CR C3 #3 CR C4 #4 C=ON C5 #5 C5A C6 #6 CB C7 #7 CB C8 #8 CB C9 #9 CB C10 #10 C5B C11 #11 CR C12 #12 CR N1 #13 NC=N N2 #14 NPYL N3 #15 N5B O1 #16 O=CN H1 #17 HNCN H2 #18 HC H3 #19 HC H4 #20 HC H5 #21 HC H6 #22 HC H7 #23 HC H8 #24 HC H9 #25 HC H10 #26 HC H11 #27 HC H12 #28 HC H13 #29 HC # char C1 #1 0.271 C2 #2 0.369 C3 #3 0.061 C4 #4 0.518 C5 #5 -0.152 C6 #6 -0.150 C7 #7 -0.150 C8 #8 -0.150 C9 #9 -0.150 C10 #10 0.227 C11 #11 0.000 C12 #12 0.000 N1 #13 -0.853 N2 #14 0.294 N3 #15 -0.565 O1 #16 -0.570 H1 #17 0.400 H2 #18 0.000 H3 #19 0.000 H4 #20 0.150 H5 #21 0.150 H6 #22 0.150 H7 #23 0.150 H8 #24 0.000 H9 #25 0.000 H10 #26 0.000 H11 #27 0.000 H12 #28 0.000 H13 #29 0.000 # fchar C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 C10 #10 0.000 C11 #11 0.000 C12 #12 0.000 N1 #13 0.000 N2 #14 0.000 N3 #15 0.000 O1 #16 0.000 H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000 H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 H10 #26 0.000 H11 #27 0.000 H12 #28 0.000 H13 #29 0.000 model VOBWOY RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 5 SUBRING 1 has 4 PI electrons SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC # ty C1 #1 1 S1 #2 18 O1 #3 32 O2 #4 32 N1 #5 43 C2 #6 1 C3 #7 37 C4 #8 37 C5 #9 37 C6 #10 37 C7 #11 37 C8 #12 37 H1 #13 5 H2 #14 5 H3 #15 28 H4 #16 5 H5 #17 5 H6 #18 5 H7 #19 5 H8 #20 5 H9 #21 5 # symb C1 #1 CR S1 #2 SO2N O1 #3 O2S O2 #4 O2S N1 #5 NSO2 C2 #6 CR C3 #7 CB C4 #8 CB C5 #9 CB C6 #10 CB C7 #11 CB C8 #12 CB H1 #13 HC H2 #14 HC H3 #15 HNSO H4 #16 HC H5 #17 HC H6 #18 HC H7 #19 HC H8 #20 HC H9 #21 HC # char C1 #1 0.249 S1 #2 1.333 O1 #3 -0.650 O2 #4 -0.650 N1 #5 -0.914 C2 #6 0.499 C3 #7 -0.150 C4 #8 -0.150 C5 #9 -0.150 C6 #10 -0.150 C7 #11 -0.143 C8 #12 -0.143 H1 #13 0.000 H2 #14 0.000 H3 #15 0.420 H4 #16 0.000 H5 #17 0.000 H6 #18 0.150 H7 #19 0.150 H8 #20 0.150 H9 #21 0.150 # fchar C1 #1 0.000 S1 #2 0.000 O1 #3 0.000 O2 #4 0.000 N1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000 H1 #13 0.000 H2 #14 0.000 H3 #15 0.000 H4 #16 0.000 H5 #17 0.000 H6 #18 0.000 H7 #19 0.000 H8 #20 0.000 H9 #21 0.000 model VOFBOH RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty BR1 #1 13 BR2 #2 13 O1 #3 6 O2 #4 7 C1 #5 22 C2 #6 22 C3 #7 22 C4 #8 1 C5 #9 3 C6 #10 37 C7 #11 37 C8 #12 37 C9 #13 37 C10 #14 37 C11 #15 37 H1 #16 5 H2 #17 5 H3 #18 5 H4 #19 5 H5 #20 5 H6 #21 5 H7 #22 5 H8 #23 5 H9 #24 5 H10 #25 24 # symb BR1 #1 BR BR2 #2 BR O1 #3 OC=O O2 #4 O=CO C1 #5 CR3R C2 #6 CR3R C3 #7 CR3R C4 #8 CR C5 #9 COO C6 #10 CB C7 #11 CB C8 #12 CB C9 #13 CB C10 #14 CB C11 #15 CB H1 #16 HC H2 #17 HC H3 #18 HC H4 #19 HC H5 #20 HC H6 #21 HC H7 #22 HC H8 #23 HC H9 #24 HC H10 #25 HOCO # char BR1 #1 -0.143 BR2 #2 -0.143 O1 #3 -0.650 O2 #4 -0.570 C1 #5 0.286 C2 #6 -0.063 C3 #7 -0.200 C4 #8 0.156 C5 #9 0.659 C6 #10 -0.032 C7 #11 -0.150 C8 #12 -0.150 C9 #13 -0.150 C10 #14 -0.150 C11 #15 -0.150 H1 #16 0.100 H2 #17 0.100 H3 #18 0.000 H4 #19 0.000 H5 #20 0.150 H6 #21 0.150 H7 #22 0.150 H8 #23 0.150 H9 #24 0.150 H10 #25 0.500 # fchar BR1 #1 0.000 BR2 #2 0.000 O1 #3 0.000 O2 #4 0.000 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000 C9 #13 0.000 C10 #14 0.000 C11 #15 0.000 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000 H10 #25 0.000 model VOFCAU RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty BR1 #1 13 CL1 #2 12 CL2 #3 12 C1 #4 22 C2 #5 22 C3 #6 22 C4 #7 1 C5 #8 37 C6 #9 37 C7 #10 37 C8 #11 37 C9 #12 37 C10 #13 37 H1 #14 5 H2 #15 5 H3 #16 5 H4 #17 5 H5 #18 5 H6 #19 5 H7 #20 5 H8 #21 5 H9 #22 5 # symb BR1 #1 BR CL1 #2 CL CL2 #3 CL C1 #4 CR3R C2 #5 CR3R C3 #6 CR3R C4 #7 CR C5 #8 CB C6 #9 CB C7 #10 CB C8 #11 CB C9 #12 CB C10 #13 CB H1 #14 HC H2 #15 HC H3 #16 HC H4 #17 HC H5 #18 HC H6 #19 HC H7 #20 HC H8 #21 HC H9 #22 HC # char BR1 #1 -0.230 CL1 #2 -0.227 CL2 #3 -0.227 C1 #4 0.455 C2 #5 -0.063 C3 #6 -0.200 C4 #7 0.325 C5 #8 -0.032 C6 #9 -0.150 C7 #10 -0.150 C8 #11 -0.150 C9 #12 -0.150 C10 #13 -0.150 H1 #14 0.100 H2 #15 0.100 H3 #16 0.000 H4 #17 0.000 H5 #18 0.150 H6 #19 0.150 H7 #20 0.150 H8 #21 0.150 H9 #22 0.150 # fchar BR1 #1 0.000 CL1 #2 0.000 CL2 #3 0.000 C1 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 C9 #12 0.000 C10 #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000 H4 #17 0.000 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000 H8 #21 0.000 H9 #22 0.000 model VOJGEG # ty O3 #1 6 O4 #2 51 C3 #3 1 C4 #4 3 H2 #5 24 H3 #6 52 H10 #7 5 H11 #8 5 H12 #9 5 # symb O3 #1 OC=O O4 #2 O=+ C3 #3 CR C4 #4 C=O H2 #5 HOCO H3 #6 HO=+ H10 #7 HC H11 #8 HC H12 #9 HC # char O3 #1 -0.650 O4 #2 -0.450 C3 #3 0.061 C4 #4 1.039 H2 #5 0.500 H3 #6 0.500 H10 #7 0.000 H11 #8 0.000 H12 #9 0.000 # fchar O3 #1 0.000 O4 #2 1.000 C3 #3 0.000 C4 #4 0.000 H2 #5 0.000 H3 #6 0.000 H10 #7 0.000 H11 #8 0.000 H12 #9 0.000 model VOJJIN RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty P1 #1 25 O1 #2 32 N1 #3 58 O2 #4 32 N2 #5 40 C1 #6 37 C2 #7 37 C3 #8 37 C4 #9 37 C5 #10 37 C6 #11 1 H1 #12 71 H3 #13 5 H4 #14 5 H5 #15 5 H6 #16 5 H7 #17 28 H8 #18 28 H13 #19 5 H14 #20 5 # symb P1 #1 PO2 O1 #2 O2P N1 #3 NPD+ O2 #4 O2P N2 #5 NC=N C1 #6 CB C2 #7 CB C3 #8 CB C4 #9 CB C5 #10 CB C6 #11 CR H1 #12 HP H3 #13 HC H4 #14 HC H5 #15 HC H6 #16 HC H7 #17 HNCN H8 #18 HNCN H13 #19 HC H14 #20 HC # char P1 #1 0.936 O1 #2 -0.950 N1 #3 -0.210 O2 #4 -0.950 N2 #5 -0.900 C1 #6 0.461 C2 #7 -0.150 C3 #8 -0.150 C4 #9 -0.150 C5 #10 0.211 C6 #11 0.488 H1 #12 -0.036 H3 #13 0.150 H4 #14 0.150 H5 #15 0.150 H6 #16 0.150 H7 #17 0.400 H8 #18 0.400 H13 #19 0.000 H14 #20 0.000 # fchar P1 #1 0.000 O1 #2 -0.500 N1 #3 1.000 O2 #4 -0.500 N2 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000 C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 H1 #12 0.000 H3 #13 0.000 H4 #14 0.000 H5 #15 0.000 H6 #16 0.000 H7 #17 0.000 H8 #18 0.000 H13 #19 0.000 H14 #20 0.000 model VUWXUG # ty O1 #1 35 C1 #2 3 N1 #3 10 O2 #4 7 H1 #5 28 C1A #6 3 N1A #7 10 O2A #8 7 O1A #9 35 H1A #10 28 # symb O1 #1 OM C1 #2 C=ON N1 #3 NC=O O2 #4 O=CN H1 #5 HNCO C1A #6 C=ON N1A #7 NC=O O2A #8 O=CN O1A #9 OM H1A #10 HNCO # char O1 #1 -0.712 C1 #2 0.630 N1 #3 -0.718 O2 #4 -0.570 H1 #5 0.370 C1A #6 0.630 N1A #7 -0.718 O2A #8 -0.570 O1A #9 -0.712 H1A #10 0.370 # fchar O1 #1 -1.000 C1 #2 0.000 N1 #3 0.000 O2 #4 0.000 H1 #5 0.000 C1A #6 0.000 N1A #7 0.000 O2A #8 0.000 O1A #9 -1.000 H1A #10 0.000 model VUXGOK RING 1 HAS 2 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 6 PI electrons SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 2 IS AROMATIC # ty O1 #1 59 O2 #2 7 C1 #3 63 C2 #4 64 C3 #5 64 C4 #6 63 C5 #7 37 C6 #8 37 C7 #9 37 C8 #10 37 C9 #11 3 C10 #12 1 N1 #13 40 H1 #14 5 H2 #15 5 H3 #16 5 H4 #17 5 H5 #18 5 H6 #19 5 H7 #20 5 H8 #21 28 H9 #22 28 # symb O1 #1 OFUR O2 #2 O=CR C1 #3 C5A C2 #4 C5B C3 #5 C5B C4 #6 C5A C5 #7 CB C6 #8 CB C7 #9 CB C8 #10 CB C9 #11 C=OR C10 #12 CR N1 #13 NC=C H1 #14 HC H2 #15 HC H3 #16 HC H4 #17 HC H5 #18 HC H6 #19 HC H7 #20 HC H8 #21 HNCC H9 #22 HNCC # char O1 #1 -0.280 O2 #2 -0.570 C1 #3 0.055 C2 #4 0.083 C3 #5 0.000 C4 #6 0.140 C5 #7 -0.150 C6 #8 -0.150 C7 #9 -0.150 C8 #10 -0.150 C9 #11 0.594 C10 #12 0.061 N1 #13 -0.883 H1 #14 0.150 H2 #15 0.150 H3 #16 0.150 H4 #17 0.150 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000 H8 #21 0.400 H9 #22 0.400 # fchar O1 #1 0.000 O2 #2 0.000 C1 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000 C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 C10 #12 0.000 N1 #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000 H4 #17 0.000 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000 H8 #21 0.000 H9 #22 0.000 model VUXPUZ RING 1 HAS 2 SUBRINGS PI PAIR ON O OR S 4 SUBRING 1 has 6 PI electrons SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 2 IS AROMATIC # ty S1 #1 18 O1 #2 32 O2 #3 32 O3 #4 59 N1 #5 43 N2 #6 65 C1 #7 1 C2 #8 64 C3 #9 64 C4 #10 63 C5 #11 37 C6 #12 37 C7 #13 37 C8 #14 37 H1 #15 28 H2 #16 28 H3 #17 5 H4 #18 5 H5 #19 5 H6 #20 5 H7 #21 5 H8 #22 5 # symb S1 #1 SO2N O1 #2 O2S O2 #3 O2S O3 #4 OFUR N1 #5 NSO2 N2 #6 N5A C1 #7 CR C2 #8 C5B C3 #9 C5B C4 #10 C5A C5 #11 CB C6 #12 CB C7 #13 CB C8 #14 CB H1 #15 HNSO H2 #16 HNSO H3 #17 HC H4 #18 HC H5 #19 HC H6 #20 HC H7 #21 HC H8 #22 HC # char S1 #1 1.333 O1 #2 -0.650 O2 #3 -0.650 O3 #4 -0.019 N1 #5 -0.978 N2 #6 -0.410 C1 #7 0.286 C2 #8 0.108 C3 #9 0.000 C4 #10 0.140 C5 #11 -0.150 C6 #12 -0.150 C7 #13 -0.150 C8 #14 -0.150 H1 #15 0.420 H2 #16 0.420 H3 #17 0.000 H4 #18 0.000 H5 #19 0.150 H6 #20 0.150 H7 #21 0.150 H8 #22 0.150 # fchar S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 O3 #4 0.000 N1 #5 0.000 N2 #6 0.000 C1 #7 0.000 C2 #8 0.000 C3 #9 0.000 C4 #10 0.000 C5 #11 0.000 C6 #12 0.000 C7 #13 0.000 C8 #14 0.000 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 model VUXREL RING 1 HAS 2 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 8 SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 2 IS AROMATIC # ty O1 #1 59 C1 #2 63 C2 #3 64 C3 #4 78 C4 #5 78 C5 #6 64 C6 #7 63 N1 #8 39 C7 #9 3 O2 #10 7 O3 #11 6 C8 #12 1 C9 #13 1 H1 #14 5 H2 #15 5 H3 #16 5 H4 #17 23 H5 #18 5 H6 #19 5 H7 #20 5 H8 #21 5 H9 #22 5 # symb O1 #1 OFUR C1 #2 C5A C2 #3 C5B C3 #4 C5 C4 #5 C5 C5 #6 C5B C6 #7 C5A N1 #8 NPYL C7 #9 COO O2 #10 O=CO O3 #11 OC=O C8 #12 CR C9 #13 CR H1 #14 HC H2 #15 HC H3 #16 HC H4 #17 HPYL H5 #18 HC H6 #19 HC H7 #20 HC H8 #21 HC H9 #22 HC # char O1 #1 -0.309 C1 #2 -0.010 C2 #3 -0.163 C3 #4 -0.051 C4 #5 0.182 C5 #6 -0.163 C6 #7 -0.237 N1 #8 -0.054 C7 #9 0.805 O2 #10 -0.570 O3 #11 -0.430 C8 #12 0.280 C9 #13 0.000 H1 #14 0.150 H2 #15 0.150 H3 #16 0.150 H4 #17 0.270 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000 H8 #21 0.000 H9 #22 0.000 # fchar O1 #1 0.000 C1 #2 0.000 C2 #3 0.000 C3 #4 0.000 C4 #5 0.000 C5 #6 0.000 C6 #7 0.000 N1 #8 0.000 C7 #9 0.000 O2 #10 0.000 O3 #11 0.000 C8 #12 0.000 C9 #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000 H4 #17 0.000 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000 H8 #21 0.000 H9 #22 0.000 model ZZZIZA01 RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty C1 #1 37 C2 #2 37 N7 #3 61 C9 #4 60 H2 #5 5 C2F #6 37 C2B #7 37 C2D #8 37 H2F #9 5 C1D #10 37 H2B #11 5 H2D #12 5 N7D #13 61 C9D #14 60 # symb C1 #1 CB C2 #2 CB N7 #3 NR% C9 #4 C% H2 #5 HC C2F #6 CB C2B #7 CB C2D #8 CB H2F #9 HC C1D #10 CB H2B #11 HC H2D #12 HC N7D #13 NR% C9D #14 C% # char C1 #1 0.138 C2 #2 -0.150 N7 #3 0.232 C9 #4 -0.370 H2 #5 0.150 C2F #6 -0.150 C2B #7 -0.150 C2D #8 -0.150 H2F #9 0.150 C1D #10 0.138 H2B #11 0.150 H2D #12 0.150 N7D #13 0.232 C9D #14 -0.370 # fchar C1 #1 0.000 C2 #2 0.000 N7 #3 0.000 C9 #4 0.000 H2 #5 0.000 C2F #6 0.000 C2B #7 0.000 C2D #8 0.000 H2F #9 0.000 C1D #10 0.000 H2B #11 0.000 H2D #12 0.000 N7D #13 0.000 C9D #14 0.000 model ZZZMVU10 RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty S1 #1 18 S2 #2 15 S3 #3 15 S4 #4 18 O1 #5 32 O2 #6 32 O3 #7 32 O4 #8 32 C1 #9 37 C2 #10 37 C3 #11 37 C4 #12 37 C5 #13 37 C6 #14 37 C7 #15 37 C8 #16 37 C9 #17 37 C10 #18 37 C11 #19 37 C12 #20 37 H1 #21 5 H2 #22 5 H3 #23 5 H4 #24 5 H5 #25 5 H6 #26 5 H7 #27 5 H8 #28 5 H9 #29 5 H10 #30 5 # symb S1 #1 SO2 S2 #2 S S3 #3 S S4 #4 SO2 O1 #5 O2S O2 #6 O2S O3 #7 O2S O4 #8 O2S C1 #9 CB C2 #10 CB C3 #11 CB C4 #12 CB C5 #13 CB C6 #14 CB C7 #15 CB C8 #16 CB C9 #17 CB C10 #18 CB C11 #19 CB C12 #20 CB H1 #21 HC H2 #22 HC H3 #23 HC H4 #24 HC H5 #25 HC H6 #26 HC H7 #27 HC H8 #28 HC H9 #29 HC H10 #30 HC # char S1 #1 1.427 S2 #2 -0.118 S3 #3 -0.118 S4 #4 1.427 O1 #5 -0.650 O2 #6 -0.650 O3 #7 -0.650 O4 #8 -0.650 C1 #9 -0.009 C2 #10 -0.150 C3 #11 -0.150 C4 #12 -0.150 C5 #13 -0.150 C6 #14 -0.150 C7 #15 -0.009 C8 #16 -0.150 C9 #17 -0.150 C10 #18 -0.150 C11 #19 -0.150 C12 #20 -0.150 H1 #21 0.150 H2 #22 0.150 H3 #23 0.150 H4 #24 0.150 H5 #25 0.150 H6 #26 0.150 H7 #27 0.150 H8 #28 0.150 H9 #29 0.150 H10 #30 0.150 # fchar S1 #1 0.000 S2 #2 0.000 S3 #3 0.000 S4 #4 0.000 O1 #5 0.000 O2 #6 0.000 O3 #7 0.000 O4 #8 0.000 C1 #9 0.000 C2 #10 0.000 C3 #11 0.000 C4 #12 0.000 C5 #13 0.000 C6 #14 0.000 C7 #15 0.000 C8 #16 0.000 C9 #17 0.000 C10 #18 0.000 C11 #19 0.000 C12 #20 0.000 H1 #21 0.000 H2 #22 0.000 H3 #23 0.000 H4 #24 0.000 H5 #25 0.000 H6 #26 0.000 H7 #27 0.000 H8 #28 0.000 H9 #29 0.000 H10 #30 0.000 model ZZZVCQ01 RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 4 SUBRING 1 has 2 PI electrons # ty I1 #1 14 O1 #2 7 O2 #3 7 N1 #4 10 C1 #5 3 C2 #6 1 C3 #7 1 C4 #8 3 H1 #9 5 H2 #10 5 H3 #11 5 H4 #12 5 # symb I1 #1 I O1 #2 O=CN O2 #3 O=CN N1 #4 NC=O C1 #5 C=ON C2 #6 CR C3 #7 CR C4 #8 C=ON H1 #9 HC H2 #10 HC H3 #11 HC H4 #12 HC # char I1 #1 0.036 O1 #2 -0.570 O2 #3 -0.570 N1 #4 -0.156 C1 #5 0.569 C2 #6 0.061 C3 #7 0.061 C4 #8 0.569 H1 #9 0.000 H2 #10 0.000 H3 #11 0.000 H4 #12 0.000 # fchar I1 #1 0.000 O1 #2 0.000 O2 #3 0.000 N1 #4 0.000 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 H1 #9 0.000 H2 #10 0.000 H3 #11 0.000 H4 #12 0.000 model AR14A RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty O1 #1 59 C2 #2 63 N3 #3 66 C4 #4 64 C5 #5 63 H6 #6 5 H7 #7 5 H8 #8 5 # symb O1 #1 OFUR C2 #2 C5A N3 #3 N5B C4 #4 C5B C5 #5 C5A H6 #6 HC H7 #7 HC H8 #8 HC # char O1 #1 -0.280 C2 #2 0.328 N3 #3 -0.565 C4 #4 0.077 C5 #5 -0.010 H6 #6 0.150 H7 #7 0.150 H8 #8 0.150 # fchar O1 #1 0.000 C2 #2 0.000 N3 #3 0.000 C4 #4 0.000 C5 #5 0.000 H6 #6 0.000 H7 #7 0.000 H8 #8 0.000 model CA04A # ty O1 #1 7 C2 #2 3 C3 #3 3 O4 #4 7 O5 #5 6 H6 #6 24 H7 #7 5 # symb O1 #1 O=CR C2 #2 C=OR C3 #3 COO O4 #4 O=CO O5 #5 OC=O H6 #6 HOCO H7 #7 HC # char O1 #1 -0.570 C2 #2 0.510 C3 #3 0.720 O4 #4 -0.570 O5 #5 -0.650 H6 #6 0.500 H7 #7 0.060 # fchar O1 #1 0.000 C2 #2 0.000 C3 #3 0.000 O4 #4 0.000 O5 #5 0.000 H6 #6 0.000 H7 #7 0.000 model CE05A # ty C1 #1 2 C2 #2 2 O3 #3 6 C4 #4 3 O5 #5 7 H6 #6 5 H7 #7 5 H8 #8 5 H9 #9 5 # symb C1 #1 C=C C2 #2 C=C O3 #3 OC=O C4 #4 COO O5 #5 O=CO H6 #6 HC H7 #7 HC H8 #8 HC H9 #9 HC # char C1 #1 -0.300 C2 #2 -0.073 O3 #3 -0.227 C4 #4 0.660 O5 #5 -0.570 H6 #6 0.150 H7 #7 0.150 H8 #8 0.150 H9 #9 0.060 # fchar C1 #1 0.000 C2 #2 0.000 O3 #3 0.000 C4 #4 0.000 O5 #5 0.000 H6 #6 0.000 H7 #7 0.000 H8 #8 0.000 H9 #9 0.000 model CO01A # ty C1 #1 3 O2 #2 7 H3 #3 5 H4 #4 5 # symb C1 #1 C=OR O2 #2 O=CR H3 #3 HC H4 #4 HC # char C1 #1 0.450 O2 #2 -0.570 H3 #3 0.060 H4 #4 0.060 # fchar C1 #1 0.000 O2 #2 0.000 H3 #3 0.000 H4 #4 0.000 model CO08A # ty C1 #1 2 C2 #2 1 C3 #3 3 O4 #4 7 H5 #5 5 C4 #6 2 H8 #7 5 H9 #8 5 H10 #9 5 H2 #10 5 H3 #11 5 # symb C1 #1 C=C C2 #2 CR C3 #3 C=OR O4 #4 O=CR H5 #5 HC C4 #6 C=C H8 #7 HC H9 #8 HC H10 #9 HC H2 #10 HC H3 #11 HC # char C1 #1 -0.288 C2 #2 0.199 C3 #3 0.449 O4 #4 -0.570 H5 #5 0.150 C4 #6 -0.300 H8 #7 0.000 H9 #8 0.000 H10 #9 0.060 H2 #10 0.150 H3 #11 0.150 # fchar C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 O4 #4 0.000 H5 #5 0.000 C4 #6 0.000 H8 #7 0.000 H9 #8 0.000 H10 #9 0.000 H2 #10 0.000 H3 #11 0.000 model HL08A RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 4-MEMBERED RING # ty Cl1 #1 12 C3 #2 20 C2 #3 20 C4 #4 20 C5 #5 20 H6 #6 5 H7 #7 5 H8 #8 5 H9 #9 5 H10 #10 5 H11 #11 5 H12 #12 5 # symb Cl1 #1 CL C3 #2 CR4R C2 #3 CR4R C4 #4 CR4R C5 #5 CR4R H6 #6 HC H7 #7 HC H8 #8 HC H9 #9 HC H10 #10 HC H11 #11 HC H12 #12 HC # char Cl1 #1 -0.290 C3 #2 0.290 C2 #3 0.000 C4 #4 0.000 C5 #5 0.000 H6 #6 0.000 H7 #7 0.000 H8 #8 0.000 H9 #9 0.000 H10 #10 0.000 H11 #11 0.000 H12 #12 0.000 # fchar Cl1 #1 0.000 C3 #2 0.000 C2 #3 0.000 C4 #4 0.000 C5 #5 0.000 H6 #6 0.000 H7 #7 0.000 H8 #8 0.000 H9 #9 0.000 H10 #10 0.000 H11 #11 0.000 H12 #12 0.000 model IM02A # ty C1 #1 3 N2 #2 9 C3 #3 1 H4 #4 5 H5 #5 5 H6 #6 5 H7 #7 5 H8 #8 5 # symb C1 #1 C=N N2 #2 N=C C3 #3 CR H4 #4 HC H5 #5 HC H6 #6 HC H7 #7 HC H8 #8 HC # char C1 #1 0.330 N2 #2 -0.696 C3 #3 0.246 H4 #4 0.000 H5 #5 0.000 H6 #6 0.000 H7 #7 0.060 H8 #8 0.060 # fchar C1 #1 0.000 N2 #2 0.000 C3 #3 0.000 H4 #4 0.000 H5 #5 0.000 H6 #6 0.000 H7 #7 0.000 H8 #8 0.000 model NC10A # ty C1 #1 3 N2 #2 54 C3 #3 1 H4 #4 5 H5 #5 5 H6 #6 36 H7 #7 5 H8 #8 5 H9 #9 5 # symb C1 #1 C=N N2 #2 N+=C C3 #3 CR H4 #4 HC H5 #5 HC H6 #6 HNC+ H7 #7 HC H8 #8 HC H9 #9 HC # char C1 #1 0.280 N2 #2 -0.146 C3 #3 0.346 H4 #4 0.060 H5 #5 0.060 H6 #6 0.400 H7 #7 0.000 H8 #8 0.000 H9 #9 0.000 # fchar C1 #1 0.000 N2 #2 1.000 C3 #3 0.000 H4 #4 0.000 H5 #5 0.000 H6 #6 0.000 H7 #7 0.000 H8 #8 0.000 H9 #9 0.000 model NC13A # ty N1 #1 54 C2 #2 3 H3 #3 36 H4 #4 5 H5 #5 5 H6 #6 36 # symb N1 #1 N+=C C2 #2 C=N H3 #3 HNC+ H4 #4 HC H5 #5 HC H6 #6 HNC+ # char N1 #1 -0.200 C2 #2 0.280 H3 #3 0.400 H4 #4 0.060 H5 #5 0.060 H6 #6 0.400 # fchar N1 #1 1.000 C2 #2 0.000 H3 #3 0.000 H4 #4 0.000 H5 #5 0.000 H6 #6 0.000 model NH10A # ty N1 #1 8 H2 #2 23 H3 #3 23 H4 #4 23 # symb N1 #1 NR H2 #2 HNR H3 #3 HNR H4 #4 HNR # char N1 #1 -1.080 H2 #2 0.360 H3 #3 0.360 H4 #4 0.360 # fchar N1 #1 0.000 H2 #2 0.000 H3 #3 0.000 H4 #4 0.000 model NH20A # ty C1 #1 1 N1 #2 68 C3 #3 1 C4 #4 1 O1 #5 32 H2 #6 23 H1 #7 5 H3 #8 5 H4 #9 5 H5 #10 5 H6 #11 5 H7 #12 5 H8 #13 5 H9 #14 5 # symb C1 #1 CR N1 #2 N3OX C3 #3 CR C4 #4 CR O1 #5 OXN H2 #6 HNOX H1 #7 HC H3 #8 HC H4 #9 HC H5 #10 HC H6 #11 HC H7 #12 HC H8 #13 HC H9 #14 HC # char C1 #1 0.256 N1 #2 -0.122 C3 #3 0.256 C4 #4 0.000 O1 #5 -0.750 H2 #6 0.360 H1 #7 0.000 H3 #8 0.000 H4 #9 0.000 H5 #10 0.000 H6 #11 0.000 H7 #12 0.000 H8 #13 0.000 H9 #14 0.000 # fchar C1 #1 0.000 N1 #2 0.000 C3 #3 0.000 C4 #4 0.000 O1 #5 0.000 H2 #6 0.000 H1 #7 0.000 H3 #8 0.000 H4 #9 0.000 H5 #10 0.000 H6 #11 0.000 H7 #12 0.000 H8 #13 0.000 H9 #14 0.000 model NH22A # ty H1 #1 23 N1 #2 68 C3 #3 1 C4 #4 1 O1 #5 32 H2 #6 23 H5 #7 5 H6 #8 5 H7 #9 5 H8 #10 5 H9 #11 5 # symb H1 #1 HNOX N1 #2 N3OX C3 #3 CR C4 #4 CR O1 #5 OXN H2 #6 HNOX H5 #7 HC H6 #8 HC H7 #9 HC H8 #10 HC H9 #11 HC # char H1 #1 0.360 N1 #2 -0.226 C3 #3 0.256 C4 #4 0.000 O1 #5 -0.750 H2 #6 0.360 H5 #7 0.000 H6 #8 0.000 H7 #9 0.000 H8 #10 0.000 H9 #11 0.000 # fchar H1 #1 0.000 N1 #2 0.000 C3 #3 0.000 C4 #4 0.000 O1 #5 0.000 H2 #6 0.000 H5 #7 0.000 H6 #8 0.000 H7 #9 0.000 H8 #10 0.000 H9 #11 0.000 model NH23A # ty H1 #1 23 N1 #2 8 C3 #3 1 C4 #4 1 O1 #5 6 H4 #6 5 H5 #7 5 H6 #8 5 H7 #9 5 H8 #10 5 H9 #11 21 # symb H1 #1 HNR N1 #2 NR C3 #3 CR C4 #4 CR O1 #5 -O- H4 #6 HC H5 #7 HC H6 #8 HC H7 #9 HC H8 #10 HC H9 #11 HO # char H1 #1 0.360 N1 #2 -0.730 C3 #3 0.270 C4 #4 0.000 O1 #5 -0.300 H4 #6 0.000 H5 #7 0.000 H6 #8 0.000 H7 #9 0.000 H8 #10 0.000 H9 #11 0.400 # fchar H1 #1 0.000 N1 #2 0.000 C3 #3 0.000 C4 #4 0.000 O1 #5 0.000 H4 #6 0.000 H5 #7 0.000 H6 #8 0.000 H7 #9 0.000 H8 #10 0.000 H9 #11 0.000 model OH10A # ty C1 #1 2 C2 #2 2 O3 #3 6 H4 #4 5 H5 #5 5 H6 #6 5 H7 #7 29 # symb C1 #1 C=C C2 #2 C=C O3 #3 OC=C H4 #4 HC H5 #5 HC H6 #6 HC H7 #7 HOCC # char C1 #1 -0.300 C2 #2 -0.073 O3 #3 -0.527 H4 #4 0.150 H5 #5 0.150 H6 #6 0.150 H7 #7 0.450 # fchar C1 #1 0.000 C2 #2 0.000 O3 #3 0.000 H4 #4 0.000 H5 #5 0.000 H6 #6 0.000 H7 #7 0.000 model SR01A # ty S1 #1 15 H2 #2 71 H3 #3 71 # symb S1 #1 S H2 #2 HS H3 #3 HS # char S1 #1 -0.360 H2 #2 0.180 H3 #3 0.180 # fchar S1 #1 0.000 H2 #2 0.000 H3 #3 0.000 model SR05A # ty S1 #1 15 S2 #2 15 C3 #3 1 H4 #4 71 H5 #5 5 H6 #6 5 H7 #7 5 # symb S1 #1 S S2 #2 S C3 #3 CR H4 #4 HS H5 #5 HC H6 #6 HC H7 #7 HC # char S1 #1 -0.180 S2 #2 -0.230 C3 #3 0.230 H4 #4 0.180 H5 #5 0.000 H6 #6 0.000 H7 #7 0.000 # fchar S1 #1 0.000 S2 #2 0.000 C3 #3 0.000 H4 #4 0.000 H5 #5 0.000 H6 #6 0.000 H7 #7 0.000 model SR07A RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty C1 #1 37 C2 #2 37 C3 #3 37 S1 #4 15 C5 #5 37 H6 #6 5 C7 #7 37 H8 #8 5 H9 #9 71 C10 #10 37 H11 #11 5 H12 #12 5 H13 #13 5 # symb C1 #1 CB C2 #2 CB C3 #3 CB S1 #4 S C5 #5 CB H6 #6 HC C7 #7 CB H8 #8 HC H9 #9 HS C10 #10 CB H11 #11 HC H12 #12 HC H13 #13 HC # char C1 #1 0.102 C2 #2 -0.150 C3 #3 -0.150 S1 #4 -0.281 C5 #5 -0.150 H6 #6 0.150 C7 #7 -0.150 H8 #8 0.150 H9 #9 0.180 C10 #10 -0.150 H11 #11 0.150 H12 #12 0.150 H13 #13 0.150 # fchar C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 S1 #4 0.000 C5 #5 0.000 H6 #6 0.000 C7 #7 0.000 H8 #8 0.000 H9 #9 0.000 C10 #10 0.000 H11 #11 0.000 H12 #12 0.000 H13 #13 0.000 model AN05A # ty C1 #1 1 O1 #2 35 H1 #3 5 H2 #4 5 H3 #5 5 # symb C1 #1 CR O1 #2 OM H1 #3 HC H2 #4 HC H3 #5 HC # char C1 #1 -0.073 O1 #2 -0.927 H1 #3 0.000 H2 #4 0.000 H3 #5 0.000 # fchar C1 #1 0.000 O1 #2 -1.000 H1 #3 0.000 H2 #4 0.000 H3 #5 0.000 model AN06A # ty C1 #1 1 S1 #2 72 H1 #3 5 H2 #4 5 H3 #5 5 # symb C1 #1 CR S1 #2 SM H1 #3 HC H2 #4 HC H3 #5 HC # char C1 #1 0.050 S1 #2 -1.050 H1 #3 0.000 H2 #4 0.000 H3 #5 0.000 # fchar C1 #1 0.000 S1 #2 -1.000 H1 #3 0.000 H2 #4 0.000 H3 #5 0.000 model AN08A # ty S1 #1 72 C2 #2 2 C3 #3 2 H1 #4 5 H2 #5 5 H3 #6 5 # symb S1 #1 SM C2 #2 C=C C3 #3 C=C H1 #4 HC H2 #5 HC H3 #6 HC # char S1 #1 -0.950 C2 #2 -0.200 C3 #3 -0.300 H1 #4 0.150 H2 #5 0.150 H3 #6 0.150 # fchar S1 #1 -1.000 C2 #2 0.000 C3 #3 0.000 H1 #4 0.000 H2 #5 0.000 H3 #6 0.000 model AN11A RING 1 HAS 1 SUBRINGS PI PAIR ON DICOORD N 1 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty N1 #1 76 N2 #2 76 C3 #3 78 N4 #4 76 N3 #5 76 H1 #6 5 # symb N1 #1 N5M N2 #2 N5M C3 #3 C5 N4 #4 N5M N3 #5 N5M H1 #6 HC # char N1 #1 -0.250 N2 #2 -0.588 C3 #3 0.525 N4 #4 -0.588 N3 #5 -0.250 H1 #6 0.150 # fchar N1 #1 -0.250 N2 #2 -0.250 C3 #3 0.000 N4 #4 -0.250 N3 #5 -0.250 H1 #6 0.000 model AN12A # ty C1 #1 2 C2 #2 2 N1 #3 62 H1 #4 23 H2 #5 5 H3 #6 5 H4 #7 5 # symb C1 #1 C=C C2 #2 C=C N1 #3 NM H1 #4 HNM H2 #5 HC H3 #6 HC H4 #7 HC # char C1 #1 -0.350 C2 #2 -0.300 N1 #3 -0.950 H1 #4 0.150 H2 #5 0.150 H3 #6 0.150 H4 #7 0.150 # fchar C1 #1 0.000 C2 #2 0.000 N1 #3 -1.000 H1 #4 0.000 H2 #5 0.000 H3 #6 0.000 H4 #7 0.000 model HL11A RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING # ty F1 #1 11 C2 #2 22 C3 #3 22 C4 #4 22 H1 #5 5 H2 #6 5 H3 #7 5 H4 #8 5 H5 #9 5 # symb F1 #1 F C2 #2 CR3R C3 #3 CR3R C4 #4 CR3R H1 #5 HC H2 #6 HC H3 #7 HC H4 #8 HC H5 #9 HC # char F1 #1 -0.232 C2 #2 0.132 C3 #3 -0.200 C4 #4 -0.200 H1 #5 0.100 H2 #6 0.100 H3 #7 0.100 H4 #8 0.100 H5 #9 0.100 # fchar F1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 H1 #5 0.000 H2 #6 0.000 H3 #7 0.000 H4 #8 0.000 H5 #9 0.000 model HL13A # ty F1 #1 11 C2 #2 2 C3 #3 2 H1 #4 5 H2 #5 5 H3 #6 5 # symb F1 #1 F C2 #2 C=C C3 #3 C=C H1 #4 HC H2 #5 HC H3 #6 HC # char F1 #1 -0.149 C2 #2 -0.001 C3 #3 -0.300 H1 #4 0.150 H2 #5 0.150 H3 #6 0.150 # fchar F1 #1 0.000 C2 #2 0.000 C3 #3 0.000 H1 #4 0.000 H2 #5 0.000 H3 #6 0.000 model NO03A # ty C1 #1 1 N1 #2 46 O1 #3 7 H1 #4 5 H2 #5 5 H3 #6 5 # symb C1 #1 CR N1 #2 N=O O1 #3 O=N H1 #4 HC H2 #5 HC H3 #6 HC # char C1 #1 0.333 N1 #2 -0.171 O1 #3 -0.162 H1 #4 0.000 H2 #5 0.000 H3 #6 0.000 # fchar C1 #1 0.000 N1 #2 0.000 O1 #3 0.000 H1 #4 0.000 H2 #5 0.000 H3 #6 0.000 model NX02A # ty C1 #1 1 C2 #2 3 N2 #3 53 N1 #4 47 C5 #5 1 H1 #6 5 H2 #7 5 H3 #8 5 H4 #9 5 H5 #10 5 H6 #11 5 # symb C1 #1 CR C2 #2 C=N N2 #3 =N= N1 #4 NAZT C5 #5 CR H1 #6 HC H2 #7 HC H3 #8 HC H4 #9 HC H5 #10 HC H6 #11 HC # char C1 #1 0.061 C2 #2 -0.109 N2 #3 0.357 N1 #4 -0.370 C5 #5 0.061 H1 #6 0.000 H2 #7 0.000 H3 #8 0.000 H4 #9 0.000 H5 #10 0.000 H6 #11 0.000 # fchar C1 #1 0.000 C2 #2 0.000 N2 #3 0.000 N1 #4 0.000 C5 #5 0.000 H1 #6 0.000 H2 #7 0.000 H3 #8 0.000 H4 #9 0.000 H5 #10 0.000 H6 #11 0.000 model OC02A # ty C1 #1 1 C2 #2 3 O1 #3 51 C4 #4 1 H1 #5 52 H2 #6 5 H3 #7 5 H4 #8 5 H5 #9 5 H6 #10 5 H7 #11 5 # symb C1 #1 CR C2 #2 C=OR O1 #3 O=+ C4 #4 CR H1 #5 HO=+ H2 #6 HC H3 #7 HC H4 #8 HC H5 #9 HC H6 #10 HC H7 #11 HC # char C1 #1 0.061 C2 #2 0.828 O1 #3 -0.450 C4 #4 0.061 H1 #5 0.500 H2 #6 0.000 H3 #7 0.000 H4 #8 0.000 H5 #9 0.000 H6 #10 0.000 H7 #11 0.000 # fchar C1 #1 0.000 C2 #2 0.000 O1 #3 1.000 C4 #4 0.000 H1 #5 0.000 H2 #6 0.000 H3 #7 0.000 H4 #8 0.000 H5 #9 0.000 H6 #10 0.000 H7 #11 0.000 model PO02A # ty P1 #1 25 O1 #2 32 H1 #3 71 H2 #4 71 H3 #5 71 # symb P1 #1 PO O1 #2 OP H1 #3 HP H2 #4 HP H3 #5 HP # char P1 #1 0.809 O1 #2 -0.700 H1 #3 -0.036 H2 #4 -0.036 H3 #5 -0.036 # fchar P1 #1 0.000 O1 #2 0.000 H1 #3 0.000 H2 #4 0.000 H3 #5 0.000 model PO05A # ty C4 #1 1 N1 #2 43 P1 #3 25 O1 #4 32 O2 #5 32 C11 #6 1 H1 #7 28 HC8 #8 5 HC9 #9 5 HC10 #10 5 HC11 #11 5 HC12 #12 5 HC13 #13 5 # symb C4 #1 CR N1 #2 NPO2 P1 #3 PO2 O1 #4 O2P O2 #5 O2P C11 #6 CR H1 #7 HNPO HC8 #8 HC HC9 #9 HC HC10 #10 HC HC11 #11 HC HC12 #12 HC HC13 #13 HC # char C4 #1 0.356 N1 #2 -1.114 P1 #3 1.238 O1 #4 -0.950 O2 #5 -0.950 C11 #6 0.000 H1 #7 0.420 HC8 #8 0.000 HC9 #9 0.000 HC10 #10 0.000 HC11 #11 0.000 HC12 #12 0.000 HC13 #13 0.000 # fchar C4 #1 0.000 N1 #2 0.000 P1 #3 0.000 O1 #4 -0.500 O2 #5 -0.500 C11 #6 0.000 H1 #7 0.000 HC8 #8 0.000 HC9 #9 0.000 HC10 #10 0.000 HC11 #11 0.000 HC12 #12 0.000 HC13 #13 0.000 model PR01A # ty P1 #1 26 H2 #2 71 H3 #3 71 H4 #4 71 # symb P1 #1 P H2 #2 HP H3 #3 HP H4 #4 HP # char P1 #1 -0.288 H2 #2 0.096 H3 #3 0.096 H4 #4 0.096 # fchar P1 #1 0.000 H2 #2 0.000 H3 #3 0.000 H4 #4 0.000 model PR02A # ty C1 #1 1 P1 #2 26 H1 #3 71 H2 #4 71 H3 #5 5 H4 #6 5 H5 #7 5 # symb C1 #1 CR P1 #2 P H1 #3 HP H2 #4 HP H3 #5 HC H4 #6 HC H5 #7 HC # char C1 #1 0.167 P1 #2 -0.359 H1 #3 0.096 H2 #4 0.096 H3 #5 0.000 H4 #6 0.000 H5 #7 0.000 # fchar C1 #1 0.000 P1 #2 0.000 H1 #3 0.000 H2 #4 0.000 H3 #5 0.000 H4 #6 0.000 H5 #7 0.000 model PR03A # ty C1 #1 1 P1 #2 26 CL1 #3 12 H2 #4 71 H3 #5 5 H4 #6 5 H5 #7 5 # symb C1 #1 CR P1 #2 P CL1 #3 CL H2 #4 HP H3 #5 HC H4 #6 HC H5 #7 HC # char C1 #1 0.167 P1 #2 -0.052 CL1 #3 -0.211 H2 #4 0.096 H3 #5 0.000 H4 #6 0.000 H5 #7 0.000 # fchar C1 #1 0.000 P1 #2 0.000 CL1 #3 0.000 H2 #4 0.000 H3 #5 0.000 H4 #6 0.000 H5 #7 0.000 model PR04A # ty C1 #1 1 C2 #2 3 P1 #3 75 C4 #4 1 H1 #5 71 H2 #6 5 H3 #7 5 H4 #8 5 H5 #9 5 H6 #10 5 H7 #11 5 # symb C1 #1 CR C2 #2 C=P P1 #3 -P=C C4 #4 CR H1 #5 HP H2 #6 HC H3 #7 HC H4 #8 HC H5 #9 HC H6 #10 HC H7 #11 HC # char C1 #1 0.061 C2 #2 0.125 P1 #3 -0.343 C4 #4 0.061 H1 #5 0.096 H2 #6 0.000 H3 #7 0.000 H4 #8 0.000 H5 #9 0.000 H6 #10 0.000 H7 #11 0.000 # fchar C1 #1 0.000 C2 #2 0.000 P1 #3 0.000 C4 #4 0.000 H1 #5 0.000 H2 #6 0.000 H3 #7 0.000 H4 #8 0.000 H5 #9 0.000 H6 #10 0.000 H7 #11 0.000 model SI02A # ty SI1 #1 19 C1 #2 1 H2 #3 5 H3 #4 5 H4 #5 5 H1 #6 5 H5 #7 5 H6 #8 5 # symb SI1 #1 SI C1 #2 CR H2 #3 HSI H3 #4 HSI H4 #5 HSI H1 #6 HC H5 #7 HC H6 #8 HC # char SI1 #1 0.681 C1 #2 -0.081 H2 #3 -0.200 H3 #4 -0.200 H4 #5 -0.200 H1 #6 0.000 H5 #7 0.000 H6 #8 0.000 # fchar SI1 #1 0.000 C1 #2 0.000 H2 #3 0.000 H3 #4 0.000 H4 #5 0.000 H1 #6 0.000 H5 #7 0.000 H6 #8 0.000 model SI03A # ty SI1 #1 19 C1 #2 1 O1 #3 6 H3 #4 5 H4 #5 5 H1 #6 5 H5 #7 5 H6 #8 5 H2 #9 21 # symb SI1 #1 SI C1 #2 CR O1 #3 -O- H3 #4 HSI H4 #5 HSI H1 #6 HC H5 #7 HC H6 #8 HC H2 #9 HO # char SI1 #1 0.778 C1 #2 -0.081 O1 #3 -0.697 H3 #4 -0.200 H4 #5 -0.200 H1 #6 0.000 H5 #7 0.000 H6 #8 0.000 H2 #9 0.400 # fchar SI1 #1 0.000 C1 #2 0.000 O1 #3 0.000 H3 #4 0.000 H4 #5 0.000 H1 #6 0.000 H5 #7 0.000 H6 #8 0.000 H2 #9 0.000 model SO07A RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC # ty C1 #1 37 C2 #2 37 C3 #3 37 C4 #4 37 C5 #5 37 C6 #6 37 C7 #7 3 N1 #8 43 S1 #9 18 O1 #10 32 O2 #11 32 C13 #12 1 H1 #13 28 O3 #14 7 H2 #15 5 H3 #16 5 H4 #17 5 H5 #18 5 H6 #19 5 H7 #20 5 H8 #21 5 H9 #22 5 # symb C1 #1 CB C2 #2 CB C3 #3 CB C4 #4 CB C5 #5 CB C6 #6 CB C7 #7 C=ON N1 #8 NSO2 S1 #9 SO2N O1 #10 O2S O2 #11 O2S C13 #12 CR H1 #13 HNSO O3 #14 O=CN H2 #15 HC H3 #16 HC H4 #17 HC H5 #18 HC H6 #19 HC H7 #20 HC H8 #21 HC H9 #22 HC # char C1 #1 -0.150 C2 #2 -0.150 C3 #3 -0.150 C4 #4 0.086 C5 #5 -0.150 C6 #6 -0.150 C7 #7 0.720 N1 #8 -0.794 S1 #9 1.333 O1 #10 -0.650 O2 #11 -0.650 C13 #12 0.105 H1 #13 0.420 O3 #14 -0.570 H2 #15 0.150 H3 #16 0.150 H4 #17 0.150 H5 #18 0.150 H6 #19 0.150 H7 #20 0.000 H8 #21 0.000 H9 #22 0.000 # fchar C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 N1 #8 0.000 S1 #9 0.000 O1 #10 0.000 O2 #11 0.000 C13 #12 0.000 H1 #13 0.000 O3 #14 0.000 H2 #15 0.000 H3 #16 0.000 H4 #17 0.000 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000 H8 #21 0.000 H9 #22 0.000 model SO12A # ty S1 #1 18 O2 #2 6 O3 #3 6 O4 #4 32 O5 #5 32 H6 #6 33 H7 #7 33 # symb S1 #1 SO4 O2 #2 OSO3 O3 #3 OSO3 O4 #4 O2S O5 #5 O2S H6 #6 HOS H7 #7 HOS # char S1 #1 1.667 O2 #2 -0.684 O3 #3 -0.684 O4 #4 -0.650 O5 #5 -0.650 H6 #6 0.500 H7 #7 0.500 # fchar S1 #1 0.000 O2 #2 0.000 O3 #3 0.000 O4 #4 0.000 O5 #5 0.000 H6 #6 0.000 H7 #7 0.000 model SO15A # ty C2 #1 1 S1 #2 18 O2 #3 32 O1 #4 32 N1 #5 62 C1 #6 1 H2 #7 5 H3 #8 5 H4 #9 5 H1 #10 5 H5 #11 5 H6 #12 5 # symb C2 #1 CR S1 #2 SO2N O2 #3 O2S O1 #4 O2S N1 #5 NM C1 #6 CR H2 #7 HC H3 #8 HC H4 #9 HC H1 #10 HC H5 #11 HC H6 #12 HC # char C2 #1 0.105 S1 #2 0.735 O2 #3 -0.650 O1 #4 -0.650 N1 #5 -0.490 C1 #6 -0.050 H2 #7 0.000 H3 #8 0.000 H4 #9 0.000 H1 #10 0.000 H5 #11 0.000 H6 #12 0.000 # fchar C2 #1 0.000 S1 #2 0.000 O2 #3 0.000 O1 #4 0.000 N1 #5 -1.000 C1 #6 0.000 H2 #7 0.000 H3 #8 0.000 H4 #9 0.000 H1 #10 0.000 H5 #11 0.000 H6 #12 0.000 model SO16A # ty C1 #1 1 C2 #2 3 S1 #3 74 O1 #4 7 C5 #5 1 H1 #6 5 H2 #7 5 H3 #8 5 H4 #9 5 H5 #10 5 H6 #11 5 # symb C1 #1 CR C2 #2 CS=O S1 #3 =S=O O1 #4 O=S= C5 #5 CR H1 #6 HC H2 #7 HC H3 #8 HC H4 #9 HC H5 #10 HC H6 #11 HC # char C1 #1 0.061 C2 #2 0.197 S1 #3 0.181 O1 #4 -0.500 C5 #5 0.061 H1 #6 0.000 H2 #7 0.000 H3 #8 0.000 H4 #9 0.000 H5 #10 0.000 H6 #11 0.000 # fchar C1 #1 0.000 C2 #2 0.000 S1 #3 0.000 O1 #4 0.000 C5 #5 0.000 H1 #6 0.000 H2 #7 0.000 H3 #8 0.000 H4 #9 0.000 H5 #10 0.000 H6 #11 0.000 model SO18A # ty H2 #1 5 C2 #2 1 S1 #3 73 O1 #4 32 H1 #5 5 S2 #6 72 H7 #7 5 # symb H2 #1 HC C2 #2 CR S1 #3 SSOM O1 #4 OSMS H1 #5 HC S2 #6 SSMO H7 #7 HC # char H2 #1 0.000 C2 #2 0.088 S1 #3 0.212 O1 #4 -0.600 H1 #5 0.000 S2 #6 -0.700 H7 #7 0.000 # fchar H2 #1 0.000 C2 #2 0.000 S1 #3 0.000 O1 #4 -0.500 H1 #5 0.000 S2 #6 -0.500 H7 #7 0.000 model BRMW1 2 Subject-molecule DOMAINS found DOMAIN 1 contains atoms 1 to 3 DOMAIN 2 contains atoms 4 to 4 # ty O2 #1 70 H3 #2 31 H4 #3 31 BR1 #4 91 # symb O2 #1 OH2 H3 #2 HOH H4 #3 HOH BR1 #4 BR- # char O2 #1 -0.860 H3 #2 0.430 H4 #3 0.430 BR1 #4 -1.000 # fchar O2 #1 0.000 H3 #2 0.000 H4 #3 0.000 BR1 #4 -1.000 model CA2PW3 4 Subject-molecule DOMAINS found DOMAIN 1 contains atoms 1 to 3 DOMAIN 2 contains atoms 4 to 6 DOMAIN 3 contains atoms 7 to 9 DOMAIN 4 contains atoms 10 to 10 # ty O2 #1 70 H3 #2 31 H4 #3 31 O3 #4 70 H6 #5 31 H5 #6 31 O4 #7 70 H8 #8 31 H7 #9 31 CA1 #10 96 # symb O2 #1 OH2 H3 #2 HOH H4 #3 HOH O3 #4 OH2 H6 #5 HOH H5 #6 HOH O4 #7 OH2 H8 #8 HOH H7 #9 HOH CA1 #10 CA+2 # char O2 #1 -0.860 H3 #2 0.430 H4 #3 0.430 O3 #4 -0.860 H6 #5 0.430 H5 #6 0.430 O4 #7 -0.860 H8 #8 0.430 H7 #9 0.430 CA1 #10 2.000 # fchar O2 #1 0.000 H3 #2 0.000 H4 #3 0.000 O3 #4 0.000 H6 #5 0.000 H5 #6 0.000 O4 #7 0.000 H8 #8 0.000 H7 #9 0.000 CA1 #10 2.000 model CLMW1 2 Subject-molecule DOMAINS found DOMAIN 1 contains atoms 1 to 3 DOMAIN 2 contains atoms 4 to 4 # ty O2 #1 70 H3 #2 31 H4 #3 31 CL1 #4 90 # symb O2 #1 OH2 H3 #2 HOH H4 #3 HOH CL1 #4 CL- # char O2 #1 -0.860 H3 #2 0.430 H4 #3 0.430 CL1 #4 -1.000 # fchar O2 #1 0.000 H3 #2 0.000 H4 #3 0.000 CL1 #4 -1.000 model CU1PW1 2 Subject-molecule DOMAINS found DOMAIN 1 contains atoms 1 to 3 DOMAIN 2 contains atoms 4 to 4 # ty O2 #1 70 H3 #2 31 H4 #3 31 CU1 #4 97 # symb O2 #1 OH2 H3 #2 HOH H4 #3 HOH CU1 #4 CU+1 # char O2 #1 -0.860 H3 #2 0.430 H4 #3 0.430 CU1 #4 1.000 # fchar O2 #1 0.000 H3 #2 0.000 H4 #3 0.000 CU1 #4 1.000 model CU2PW3 4 Subject-molecule DOMAINS found DOMAIN 1 contains atoms 1 to 3 DOMAIN 2 contains atoms 4 to 6 DOMAIN 3 contains atoms 7 to 9 DOMAIN 4 contains atoms 10 to 10 # ty O2 #1 70 H3 #2 31 H4 #3 31 O3 #4 70 H6 #5 31 H5 #6 31 O4 #7 70 H8 #8 31 H7 #9 31 CU1 #10 98 # symb O2 #1 OH2 H3 #2 HOH H4 #3 HOH O3 #4 OH2 H6 #5 HOH H5 #6 HOH O4 #7 OH2 H8 #8 HOH H7 #9 HOH CU1 #10 CU+2 # char O2 #1 -0.860 H3 #2 0.430 H4 #3 0.430 O3 #4 -0.860 H6 #5 0.430 H5 #6 0.430 O4 #7 -0.860 H8 #8 0.430 H7 #9 0.430 CU1 #10 2.000 # fchar O2 #1 0.000 H3 #2 0.000 H4 #3 0.000 O3 #4 0.000 H6 #5 0.000 H5 #6 0.000 O4 #7 0.000 H8 #8 0.000 H7 #9 0.000 CU1 #10 2.000 model FE2PW3 4 Subject-molecule DOMAINS found DOMAIN 1 contains atoms 1 to 3 DOMAIN 2 contains atoms 4 to 6 DOMAIN 3 contains atoms 7 to 9 DOMAIN 4 contains atoms 10 to 10 # ty O2 #1 70 H3 #2 31 H4 #3 31 O3 #4 70 H6 #5 31 H5 #6 31 O4 #7 70 H8 #8 31 H7 #9 31 FE1 #10 87 # symb O2 #1 OH2 H3 #2 HOH H4 #3 HOH O3 #4 OH2 H6 #5 HOH H5 #6 HOH O4 #7 OH2 H8 #8 HOH H7 #9 HOH FE1 #10 FE+2 # char O2 #1 -0.860 H3 #2 0.430 H4 #3 0.430 O3 #4 -0.860 H6 #5 0.430 H5 #6 0.430 O4 #7 -0.860 H8 #8 0.430 H7 #9 0.430 FE1 #10 2.000 # fchar O2 #1 0.000 H3 #2 0.000 H4 #3 0.000 O3 #4 0.000 H6 #5 0.000 H5 #6 0.000 O4 #7 0.000 H8 #8 0.000 H7 #9 0.000 FE1 #10 2.000 model FE3PW3 4 Subject-molecule DOMAINS found DOMAIN 1 contains atoms 1 to 3 DOMAIN 2 contains atoms 4 to 6 DOMAIN 3 contains atoms 7 to 9 DOMAIN 4 contains atoms 10 to 10 # ty O2 #1 70 H3 #2 31 H4 #3 31 O3 #4 70 H6 #5 31 H5 #6 31 O4 #7 70 H8 #8 31 H7 #9 31 FE1 #10 88 # symb O2 #1 OH2 H3 #2 HOH H4 #3 HOH O3 #4 OH2 H6 #5 HOH H5 #6 HOH O4 #7 OH2 H8 #8 HOH H7 #9 HOH FE1 #10 FE+3 # char O2 #1 -0.860 H3 #2 0.430 H4 #3 0.430 O3 #4 -0.860 H6 #5 0.430 H5 #6 0.430 O4 #7 -0.860 H8 #8 0.430 H7 #9 0.430 FE1 #10 3.000 # fchar O2 #1 0.000 H3 #2 0.000 H4 #3 0.000 O3 #4 0.000 H6 #5 0.000 H5 #6 0.000 O4 #7 0.000 H8 #8 0.000 H7 #9 0.000 FE1 #10 3.000 model FMW1 2 Subject-molecule DOMAINS found DOMAIN 1 contains atoms 1 to 3 DOMAIN 2 contains atoms 4 to 4 # ty O2 #1 70 H3 #2 31 H4 #3 31 F1 #4 89 # symb O2 #1 OH2 H3 #2 HOH H4 #3 HOH F1 #4 F- # char O2 #1 -0.860 H3 #2 0.430 H4 #3 0.430 F1 #4 -1.000 # fchar O2 #1 0.000 H3 #2 0.000 H4 #3 0.000 F1 #4 -1.000 model H3OPW1 2 Subject-molecule DOMAINS found DOMAIN 1 contains atoms 1 to 3 DOMAIN 2 contains atoms 4 to 7 # ty O2 #1 70 H3 #2 31 H4 #3 31 O1 #4 49 H1 #5 50 H2 #6 50 H5 #7 50 # symb O2 #1 OH2 H3 #2 HOH H4 #3 HOH O1 #4 O+ H1 #5 HO+ H2 #6 HO+ H5 #7 HO+ # char O2 #1 -0.860 H3 #2 0.430 H4 #3 0.430 O1 #4 -0.702 H1 #5 0.567 H2 #6 0.567 H5 #7 0.567 # fchar O2 #1 0.000 H3 #2 0.000 H4 #3 0.000 O1 #4 1.000 H1 #5 0.000 H2 #6 0.000 H5 #7 0.000 model KPW1 2 Subject-molecule DOMAINS found DOMAIN 1 contains atoms 1 to 3 DOMAIN 2 contains atoms 4 to 4 # ty O2 #1 70 H3 #2 31 H4 #3 31 K1 #4 94 # symb O2 #1 OH2 H3 #2 HOH H4 #3 HOH K1 #4 K+ # char O2 #1 -0.860 H3 #2 0.430 H4 #3 0.430 K1 #4 1.000 # fchar O2 #1 0.000 H3 #2 0.000 H4 #3 0.000 K1 #4 1.000 model LIPW1 2 Subject-molecule DOMAINS found DOMAIN 1 contains atoms 1 to 3 DOMAIN 2 contains atoms 4 to 4 # ty O2 #1 70 H3 #2 31 H4 #3 31 LI1 #4 92 # symb O2 #1 OH2 H3 #2 HOH H4 #3 HOH LI1 #4 LI+ # char O2 #1 -0.860 H3 #2 0.430 H4 #3 0.430 LI1 #4 1.000 # fchar O2 #1 0.000 H3 #2 0.000 H4 #3 0.000 LI1 #4 1.000 model MG2PW3 4 Subject-molecule DOMAINS found DOMAIN 1 contains atoms 1 to 3 DOMAIN 2 contains atoms 4 to 6 DOMAIN 3 contains atoms 7 to 9 DOMAIN 4 contains atoms 10 to 10 # ty O2 #1 70 H3 #2 31 H4 #3 31 O3 #4 70 H6 #5 31 H5 #6 31 O4 #7 70 H8 #8 31 H7 #9 31 MG1 #10 99 # symb O2 #1 OH2 H3 #2 HOH H4 #3 HOH O3 #4 OH2 H6 #5 HOH H5 #6 HOH O4 #7 OH2 H8 #8 HOH H7 #9 HOH MG1 #10 MG+2 # char O2 #1 -0.860 H3 #2 0.430 H4 #3 0.430 O3 #4 -0.860 H6 #5 0.430 H5 #6 0.430 O4 #7 -0.860 H8 #8 0.430 H7 #9 0.430 MG1 #10 2.000 # fchar O2 #1 0.000 H3 #2 0.000 H4 #3 0.000 O3 #4 0.000 H6 #5 0.000 H5 #6 0.000 O4 #7 0.000 H8 #8 0.000 H7 #9 0.000 MG1 #10 2.000 model NAPW 2 Subject-molecule DOMAINS found DOMAIN 1 contains atoms 1 to 3 DOMAIN 2 contains atoms 4 to 4 # ty O2 #1 70 H3 #2 31 H4 #3 31 NA1 #4 93 # symb O2 #1 OH2 H3 #2 HOH H4 #3 HOH NA1 #4 NA+ # char O2 #1 -0.860 H3 #2 0.430 H4 #3 0.430 NA1 #4 1.000 # fchar O2 #1 0.000 H3 #2 0.000 H4 #3 0.000 NA1 #4 1.000 model OHMW1 2 Subject-molecule DOMAINS found DOMAIN 1 contains atoms 1 to 3 DOMAIN 2 contains atoms 4 to 5 # ty O2 #1 70 H3 #2 31 H4 #3 31 O1 #4 35 H1 #5 21 # symb O2 #1 OH2 H3 #2 HOH H4 #3 HOH O1 #4 OM H1 #5 HOM # char O2 #1 -0.860 H3 #2 0.430 H4 #3 0.430 O1 #4 -1.113 H1 #5 0.113 # fchar O2 #1 0.000 H3 #2 0.000 H4 #3 0.000 O1 #4 -1.000 H1 #5 0.000 model ZN2PW3 4 Subject-molecule DOMAINS found DOMAIN 1 contains atoms 1 to 3 DOMAIN 2 contains atoms 4 to 6 DOMAIN 3 contains atoms 7 to 9 DOMAIN 4 contains atoms 10 to 10 # ty O2 #1 70 H3 #2 31 H4 #3 31 O3 #4 70 H6 #5 31 H5 #6 31 O4 #7 70 H8 #8 31 H7 #9 31 ZN1 #10 95 # symb O2 #1 OH2 H3 #2 HOH H4 #3 HOH O3 #4 OH2 H6 #5 HOH H5 #6 HOH O4 #7 OH2 H8 #8 HOH H7 #9 HOH ZN1 #10 ZN+2 # char O2 #1 -0.860 H3 #2 0.430 H4 #3 0.430 O3 #4 -0.860 H6 #5 0.430 H5 #6 0.430 O4 #7 -0.860 H8 #8 0.430 H7 #9 0.430 ZN1 #10 2.000 # fchar O2 #1 0.000 H3 #2 0.000 H4 #3 0.000 O3 #4 0.000 H6 #5 0.000 H5 #6 0.000 O4 #7 0.000 H8 #8 0.000 H7 #9 0.000 ZN1 #10 2.000 model ERULE_01 RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 1 PI PAIR ON SP2-N 2 PI PAIR ON SP2-N 3 SUBRING 1 has 6 PI electrons # ty S1 #1 15 N2 #2 8 N4 #3 8 C3 #4 1 C5 #5 1 C8 #6 1 H3 #7 5 H4 #8 5 H8 #9 23 H9 #10 23 H1 #11 5 H2 #12 5 H5 #13 5 H6 #14 5 # symb S1 #1 S N2 #2 NR N4 #3 NR C3 #4 CR C5 #5 CR C8 #6 CR H3 #7 HC H4 #8 HC H8 #9 HNR H9 #10 HNR H1 #11 HC H2 #12 HC H5 #13 HC H6 #14 HC # char S1 #1 -0.213 N2 #2 -0.647 N4 #3 -0.900 C3 #4 0.540 C5 #5 0.500 C8 #6 0.000 H3 #7 0.000 H4 #8 0.000 H8 #9 0.360 H9 #10 0.360 H1 #11 0.000 H2 #12 0.000 H5 #13 0.000 H6 #14 0.000 # fchar S1 #1 0.000 N2 #2 0.000 N4 #3 0.000 C3 #4 0.000 C5 #5 0.000 C8 #6 0.000 H3 #7 0.000 H4 #8 0.000 H8 #9 0.000 H9 #10 0.000 H1 #11 0.000 H2 #12 0.000 H5 #13 0.000 H6 #14 0.000 model ERULE_02 RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 3 PI PAIR ON SP2-N 4 PI PAIR ON O OR S 5 SUBRING 1 has 6 PI electrons # ty C14 #1 1 C15 #2 1 N3 #3 8 N4 #4 8 S1 #5 15 H23 #6 23 H24 #7 23 H1 #8 5 H2 #9 5 H3 #10 5 H4 #11 5 # symb C14 #1 CR C15 #2 CR N3 #3 NR N4 #4 NR S1 #5 S H23 #6 HNR H24 #7 HNR H1 #8 HC H2 #9 HC H3 #10 HC H4 #11 HC # char C14 #1 0.230 C15 #2 0.270 N3 #3 -0.630 N4 #4 -0.377 S1 #5 -0.213 H23 #6 0.360 H24 #7 0.360 H1 #8 0.000 H2 #9 0.000 H3 #10 0.000 H4 #11 0.000 # fchar C14 #1 0.000 C15 #2 0.000 N3 #3 0.000 N4 #4 0.000 S1 #5 0.000 H23 #6 0.000 H24 #7 0.000 H1 #8 0.000 H2 #9 0.000 H3 #10 0.000 H4 #11 0.000 model ERULE_03 # ty P1 #1 26 SI1 #2 19 C1 #3 1 C2 #4 1 C3 #5 1 C4 #6 1 H2 #7 71 H1 #8 5 H3 #9 5 H4 #10 5 H5 #11 5 H6 #12 5 H7 #13 5 H8 #14 5 H9 #15 5 H10 #16 5 H11 #17 5 H12 #18 5 H13 #19 5 # symb P1 #1 P SI1 #2 SI C1 #3 CR C2 #4 CR C3 #5 CR C4 #6 CR H2 #7 HP H1 #8 HC H3 #9 HC H4 #10 HC H5 #11 HC H6 #12 HC H7 #13 HC H8 #14 HC H9 #15 HC H10 #16 HC H11 #17 HC H12 #18 HC H13 #19 HC # char P1 #1 -0.499 SI1 #2 0.478 C1 #3 -0.081 C2 #4 -0.081 C3 #5 -0.081 C4 #6 0.167 H2 #7 0.096 H1 #8 0.000 H3 #9 0.000 H4 #10 0.000 H5 #11 0.000 H6 #12 0.000 H7 #13 0.000 H8 #14 0.000 H9 #15 0.000 H10 #16 0.000 H11 #17 0.000 H12 #18 0.000 H13 #19 0.000 # fchar P1 #1 0.000 SI1 #2 0.000 C1 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 H2 #7 0.000 H1 #8 0.000 H3 #9 0.000 H4 #10 0.000 H5 #11 0.000 H6 #12 0.000 H7 #13 0.000 H8 #14 0.000 H9 #15 0.000 H10 #16 0.000 H11 #17 0.000 H12 #18 0.000 H13 #19 0.000 model ERULE_04 RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 3 PI PAIR ON O OR S 4 PI PAIR ON O OR S 5 SUBRING 1 has 6 PI electrons # ty CL1 #1 12 C1 #2 1 N1 #3 8 S1 #4 15 S2 #5 15 C2 #6 1 H1 #7 5 H2 #8 5 H9 #9 23 H3 #10 5 # symb CL1 #1 CL C1 #2 CR N1 #3 NR S1 #4 S S2 #5 S C2 #6 CR H1 #7 HC H2 #8 HC H9 #9 HNR H3 #10 HC # char CL1 #1 -0.290 C1 #2 0.560 N1 #3 -0.647 S1 #4 0.017 S2 #5 -0.230 C2 #6 0.230 H1 #7 0.000 H2 #8 0.000 H9 #9 0.360 H3 #10 0.000 # fchar CL1 #1 0.000 C1 #2 0.000 N1 #3 0.000 S1 #4 0.000 S2 #5 0.000 C2 #6 0.000 H1 #7 0.000 H2 #8 0.000 H9 #9 0.000 H3 #10 0.000 model ERULE_05 RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING # ty P2 #1 26 P3 #2 26 P4 #3 26 H1 #4 71 H2 #5 71 H3 #6 71 # symb P2 #1 P P3 #2 P P4 #3 P H1 #4 HP H2 #5 HP H3 #6 HP # char P2 #1 -0.096 P3 #2 -0.096 P4 #3 -0.096 H1 #4 0.096 H2 #5 0.096 H3 #6 0.096 # fchar P2 #1 0.000 P3 #2 0.000 P4 #3 0.000 H1 #4 0.000 H2 #5 0.000 H3 #6 0.000 model ERULE_06 # ty C1 #1 1 C8 #2 1 F1 #3 11 N1 #4 8 H1 #5 5 H2 #6 5 H3 #7 5 H14 #8 5 H4 #9 5 H5 #10 5 # symb C1 #1 CR C8 #2 CR F1 #3 F N1 #4 NR H1 #5 HC H2 #6 HC H3 #7 HC H14 #8 HC H4 #9 HC H5 #10 HC # char C1 #1 0.270 C8 #2 0.270 F1 #3 -0.064 N1 #4 -0.476 H1 #5 0.000 H2 #6 0.000 H3 #7 0.000 H14 #8 0.000 H4 #9 0.000 H5 #10 0.000 # fchar C1 #1 0.000 C8 #2 0.000 F1 #3 0.000 N1 #4 0.000 H1 #5 0.000 H2 #6 0.000 H3 #7 0.000 H14 #8 0.000 H4 #9 0.000 H5 #10 0.000 model ERULE_07 RING 1 HAS 2 SUBRINGS SUBRING 2 IS A 3-MEMBERED RING PI PAIR ON SP2-N 2 PI PAIR ON SP2-N 1 SUBRING 1 has 4 PI electrons # ty N1 #1 8 N2 #2 8 C1 #3 1 C2 #4 1 C3 #5 22 C4 #6 22 H1 #7 5 H2 #8 5 H5 #9 5 H6 #10 5 H7 #11 5 H11 #12 23 H8 #13 5 H10 #14 5 # symb N1 #1 NR N2 #2 NR C1 #3 CR C2 #4 CR C3 #5 CR3R C4 #6 CR3R H1 #7 HC H2 #8 HC H5 #9 HC H6 #10 HC H7 #11 HC H11 #12 HNR H8 #13 HC H10 #14 HC # char N1 #1 -0.586 N2 #2 -0.900 C1 #3 0.540 C2 #4 0.365 C3 #5 -0.037 C4 #6 -0.042 H1 #7 0.100 H2 #8 0.100 H5 #9 0.000 H6 #10 0.000 H7 #11 0.100 H11 #12 0.360 H8 #13 0.000 H10 #14 0.000 # fchar N1 #1 0.000 N2 #2 0.000 C1 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 H1 #7 0.000 H2 #8 0.000 H5 #9 0.000 H6 #10 0.000 H7 #11 0.000 H11 #12 0.000 H8 #13 0.000 H10 #14 0.000 model ERULE_08 RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 4-MEMBERED RING # ty N1 #1 8 N2 #2 8 C1 #3 20 C2 #4 20 C5 #5 1 H1 #6 23 H2 #7 5 H3 #8 5 H4 #9 5 H5 #10 5 H6 #11 5 H7 #12 5 H8 #13 5 # symb N1 #1 NR N2 #2 NR C1 #3 CR4R C2 #4 CR4R C5 #5 CR H1 #6 HNR H2 #7 HC H3 #8 HC H4 #9 HC H5 #10 HC H6 #11 HC H7 #12 HC H8 #13 HC # char N1 #1 -0.480 N2 #2 -0.570 C1 #3 0.210 C2 #4 0.210 C5 #5 0.270 H1 #6 0.360 H2 #7 0.000 H3 #8 0.000 H4 #9 0.000 H5 #10 0.000 H6 #11 0.000 H7 #12 0.000 H8 #13 0.000 # fchar N1 #1 0.000 N2 #2 0.000 C1 #3 0.000 C2 #4 0.000 C5 #5 0.000 H1 #6 0.000 H2 #7 0.000 H3 #8 0.000 H4 #9 0.000 H5 #10 0.000 H6 #11 0.000 H7 #12 0.000 H8 #13 0.000