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Showing structure for T3D4138: Anatoxin-a(s)
114989 -OEChem-10201908333D 33 33 0 1 0 0 0 0 0999 V2000 2.2985 0.4732 0.4135 P 0 0 1 0 0 0 0 0 0 0 0 0 1.1693 -0.0702 -0.6119 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1883 1.5137 -0.4531 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4617 1.4243 1.4214 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0995 -0.5927 1.1054 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2368 -0.8651 0.0167 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9838 0.9740 -0.1036 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0969 -2.6882 -0.0168 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0400 -2.7858 -1.0822 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9849 -0.2929 0.5112 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6630 0.5985 -0.5214 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7809 -1.5946 0.7534 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0570 -2.1625 -0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6393 1.8354 -1.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9614 1.6628 1.1973 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5590 2.5702 -1.1577 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8055 0.2239 1.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7172 0.0645 -1.4801 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0352 1.4820 -0.7032 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7533 -1.8658 1.8157 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8300 -1.5415 0.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6951 1.3244 -2.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1060 2.7829 -1.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6702 2.0550 -0.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9575 2.0539 1.4375 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2591 2.5044 1.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7205 0.9796 2.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9031 -2.3082 -1.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9385 -3.7461 -1.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0723 1.0322 2.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0280 3.2239 -0.4613 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8617 2.1669 -1.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3265 3.1513 -1.6748 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 2 6 1 0 0 0 0 3 16 1 0 0 0 0 4 30 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 9 13 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 114989 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 15 10 5 6 9 13 12 11 16 3 2 8 14 4 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 1.51 10 0.37 11 0.27 12 0.25 13 0.55 14 0.27 15 0.27 16 0.28 2 -0.25 28 0.4 29 0.4 3 -0.55 30 0.5 4 -0.77 5 -0.7 6 -0.44 7 -0.81 8 -0.7 9 -0.85 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 4 acceptor 1 5 acceptor 1 7 cation 1 9 donor 4 6 8 9 13 cation 5 6 8 10 12 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 1 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 2 > <PUBCHEM_CONFORMER_ID> 0001C12D00000001 > <PUBCHEM_MMFF94_ENERGY> 28.8176 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.457 > <PUBCHEM_SHAPE_FINGERPRINT> 10871710 139 17248943463800924949 13380535 76 18340196402184669899 14250199 8 18053382098599657029 15490181 8 18411984641538010495 16945 1 18192440657978557759 1741750 31 18341613784479270520 18186145 218 18198348355635072109 20510252 161 18125731328984496601 20511035 2 18339626924018004954 20645476 183 18334857263924883432 21501502 16 18336543918893302906 21524375 3 18411408497603161971 21947302 44 18270122292721138079 23419403 2 15365541158726484379 23598291 2 18041550455889220352 25 1 18271531879438885385 2748010 2 18265913388254420735 474 4 18266458707388080585 6333272 397 18335139778510546013 7364860 26 17841422644774465863 7832392 63 18115024220724934628 81228 2 17836073846991007515 > <PUBCHEM_SHAPE_MULTIPOLES> 289.72 5.32 3.18 1.22 0.7 1.14 0.13 -4.44 -0.09 -0.26 -0.96 -0.02 -0.37 -0.02 > <PUBCHEM_SHAPE_SELFOVERLAP> 557.052 > <PUBCHEM_SHAPE_VOLUME> 181 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D4138: Anatoxin-a(s)