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Showing structure for CHEM024278: Erysopine
12308892 -OEChem-03252303443D 40 43 0 1 0 0 0 0 0999 V2000 1.1019 2.4682 1.2174 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6431 2.3723 -1.1199 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5435 0.5571 -0.2211 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2884 -2.1336 0.4214 N 0 0 1 0 0 0 0 0 0 0 0 0 1.0472 -0.6794 0.1840 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7513 0.1320 1.3062 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8081 -0.5015 -1.1167 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4561 -0.3465 0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3920 -2.7670 1.3692 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3998 -2.7687 -0.9045 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1596 1.5666 0.9038 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0750 -2.6375 0.9919 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4379 -1.2635 0.4941 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9444 -1.6679 -1.7579 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4062 0.7563 -1.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5542 1.7216 -0.5439 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9042 0.8690 -0.4935 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8046 -0.9457 0.3926 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2640 1.1781 -0.5839 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 0.2729 -0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4903 3.8171 1.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6808 -0.3896 1.5815 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1292 0.1552 2.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5494 -2.3113 2.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6530 -3.8249 1.4932 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4443 -3.1127 -1.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0981 -3.6097 -0.8574 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0223 1.8333 1.5293 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6851 -2.8866 1.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3224 -3.3618 0.2059 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4651 -1.8222 -2.6916 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7832 0.8979 -2.4713 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0513 2.6391 -0.8476 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2010 1.6028 -0.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5467 -1.6701 0.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4586 4.0758 -0.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4753 4.0332 1.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7596 4.4553 1.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6149 2.4196 -1.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0519 -0.1908 0.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 21 1 0 0 0 0 2 19 1 0 0 0 0 2 39 1 0 0 0 0 3 20 1 0 0 0 0 3 40 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 11 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 14 2 0 0 0 0 7 15 1 0 0 0 0 8 13 1 0 0 0 0 8 17 2 0 0 0 0 9 12 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 14 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 16 1 0 0 0 0 11 28 1 0 0 0 0 12 13 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 18 2 0 0 0 0 14 31 1 0 0 0 0 15 16 2 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 19 1 0 0 0 0 17 34 1 0 0 0 0 18 20 1 0 0 0 0 18 35 1 0 0 0 0 19 20 2 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 12308892 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 3 4 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 27 1 -0.56 10 0.41 11 0.42 12 0.14 13 -0.14 14 -0.29 15 -0.15 16 -0.29 17 -0.15 18 -0.15 19 0.08 2 -0.53 20 0.08 21 0.28 3 -0.53 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 39 0.45 4 -0.81 40 0.45 5 0.55 7 -0.14 8 -0.14 9 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 2 donor 1 3 donor 1 4 cation 5 4 5 7 10 14 rings 6 4 5 8 9 12 13 rings 6 5 6 7 11 15 16 rings 6 8 13 17 18 19 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 18 > <PUBCHEM_CONFORMER_ID> 00BBD19C00000002 > <PUBCHEM_MMFF94_ENERGY> 64.9824 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.928 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 18117303465099871469 10871710 139 15817344307520774116 11578080 2 8909198508380090162 11640471 11 16010165408401515974 12035759 4 16819136178180039678 12403259 226 18195821888410395662 12423570 1 12523906369678586590 12716301 132 18118406387057917474 13132413 78 18044643205799202098 13140716 1 18193275423764585729 13464514 151 18341061726488714324 13911987 19 17627832800664273116 14142880 1 16256429826481408368 14817 1 16615305396991970494 15490181 7 17910395318559799006 16945 1 18059030473903310203 18981168 100 17604980426037461431 20600515 1 17396114869226302368 20905425 154 18267581299758506036 21524375 3 18267014140858304194 2334 1 17688597477738927749 23419403 2 17121471523257425094 23493267 7 16733850673127418139 23526113 38 18270136655097089822 23559900 14 18335145292821156735 238 59 18270381889287294229 25 1 18341346551265485846 2748010 2 17833000711917500815 2803657 2 17329155667488056012 3524813 1 17623025889850359072 5262128 65 17916033360530490391 5845 1 13889782763774067626 7364860 26 18339920420265331062 81228 2 17257922127376729594 9862522 239 17122534841513029896 > <PUBCHEM_SHAPE_MULTIPOLES> 409.58 4.73 3.76 1.46 4.03 0.48 0.09 2.72 0.77 -1.18 -0.76 -0.79 -0.21 1.61 > <PUBCHEM_SHAPE_SELFOVERLAP> 906.15 > <PUBCHEM_SHAPE_VOLUME> 219.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM024278: Erysopine
