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Showing structure for FDB012375 (Pterostilbene)
5320791 -OEChem-10171916323D 35 36 0 0 0 0 0 0 0999 V2000 -1.2015 -2.9945 0.1111 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9864 0.6065 -1.3253 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3525 -0.6222 -2.0352 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1673 0.5438 0.9834 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 1.0272 0.2279 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8141 -0.7956 0.9553 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5367 -1.6757 0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9455 0.1471 -0.5778 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4049 1.4735 1.8354 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8117 1.1136 0.7502 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6024 -1.2044 -0.6168 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9217 1.7225 1.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9032 0.3576 1.1776 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5740 1.2862 -0.6134 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7569 -0.2258 0.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4277 0.7028 -1.5495 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5192 -0.0532 -1.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1010 -3.4085 0.9193 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2839 1.9991 -1.2373 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4452 2.0871 0.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0095 -1.1182 1.5832 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9806 2.0013 2.5915 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1655 -1.8903 -1.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3831 2.4149 2.4255 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1008 0.2130 2.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7380 1.8829 -0.9704 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6033 -0.8129 0.5873 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2389 0.8431 -2.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0285 -4.4842 0.7616 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3079 -3.2651 1.9853 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8319 -2.9261 0.6078 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5919 2.2819 -0.2249 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1383 2.1890 -1.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4546 2.6120 -1.6063 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0514 -1.1078 -1.5644 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 18 1 0 0 0 0 2 8 1 0 0 0 0 2 19 1 0 0 0 0 3 17 1 0 0 0 0 3 35 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 5 8 1 0 0 0 0 5 20 1 0 0 0 0 6 7 2 0 0 0 0 6 21 1 0 0 0 0 7 11 1 0 0 0 0 8 11 2 0 0 0 0 9 12 2 0 0 0 0 9 22 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 15 1 0 0 0 0 13 25 1 0 0 0 0 14 16 2 0 0 0 0 14 26 1 0 0 0 0 15 17 2 0 0 0 0 15 27 1 0 0 0 0 16 17 1 0 0 0 0 16 28 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5320791 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 9 8 5 15 11 10 7 12 13 14 1 4 6 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 29 1 -0.36 10 0.03 11 -0.15 12 -0.18 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.08 18 0.28 19 0.28 2 -0.36 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 3 -0.53 35 0.45 4 0.03 5 -0.15 6 -0.15 7 0.08 8 0.08 9 -0.18 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 2 acceptor 1 3 donor 6 10 13 14 15 16 17 rings 6 4 5 6 7 8 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 2 > <PUBCHEM_CONFORMER_ID> 0051305700000003 > <PUBCHEM_MMFF94_ENERGY> 75.3608 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.371 > <PUBCHEM_SHAPE_FINGERPRINT> 10906281 52 17846216717282785680 11370993 70 18336536188041691598 11582403 64 16189942066640236009 12035759 4 17769091246645310049 12173636 292 16588309448487434033 12363563 72 17274834557684939292 12422481 6 16887188341446343584 12553582 1 18058750043146698784 12592029 89 18186804630542369891 12714826 92 18192165994735738787 12895836 83 18041006158372461924 128993 33 13984650490881497494 13764800 53 8213603076456020075 14115302 16 18410295838964584856 14341114 328 11312053287742585094 14840074 17 17170644763434456858 15207287 21 17846484950769313768 15375358 24 17988630948069517464 15664445 248 16819687609183530079 16752209 62 18262227941105056755 17834072 14 17489862739472456680 18186145 218 18342735226267958721 18981168 100 12541515112636994104 19868273 293 18113336431251652353 200 152 15698278906323492565 20645476 183 18040431122439046123 20645477 70 17417519328108809713 21069387 34 17203610393139073084 21285901 2 17549802822388672831 23114952 82 18054789756482099025 23526113 38 17845078744301397145 23557571 272 18120930865412847856 23559900 14 18272925055925670552 2637199 183 17530966852105718989 2748010 2 17912640499353816115 298252 57 17894345558055141009 392239 28 11599420530366276758 5161694 15 18342735238804597045 57210444 14 18407760318154193463 6287921 2 11747234428350383234 74978 22 18262240044217135324 81228 2 17775018850969314072 9709674 26 18058160811903310098 > <PUBCHEM_SHAPE_MULTIPOLES> 373.4 7.03 2.67 1.79 0.73 2.68 0.12 -1.85 4.58 -1.64 -0.7 0.91 -0.59 0.88 > <PUBCHEM_SHAPE_SELFOVERLAP> 798.649 > <PUBCHEM_SHAPE_VOLUME> 208.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB012375 (Pterostilbene)
