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Showing structure for FDB017079 (Phaseol)
44257530 -OEChem-09042108483D 41 44 0 0 0 0 0 0 0999 V2000 2.1052 1.5212 -0.2566 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1409 -0.8212 0.5543 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2197 2.8537 0.1289 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3095 -2.6084 0.7673 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7053 0.0595 -0.4378 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3155 1.4357 0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9802 0.8202 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2365 -0.5055 0.2442 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3805 0.5672 0.2977 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6955 1.0175 0.3427 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6419 -0.6551 0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1298 0.6177 -0.1796 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8160 0.0807 0.6489 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5733 2.7807 -0.2345 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1514 -1.4145 0.5409 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9467 2.3664 0.0953 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8924 3.2426 -0.1915 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5617 -1.7124 0.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4787 0.9080 -0.3782 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1632 -0.8194 -0.5115 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9242 -1.4471 0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3717 -0.1601 -0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1619 -2.1656 -0.5475 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5204 -3.0019 -1.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7700 -2.9597 0.6702 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5809 -0.4496 1.5744 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7285 0.6357 0.9013 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2295 3.4772 -0.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0871 4.2948 -0.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2323 -2.7193 0.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8145 1.9107 -0.6165 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4628 -0.2970 -1.4199 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6327 -2.2672 0.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2005 3.8062 -0.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6689 -3.6186 -2.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3644 -3.6590 -1.5097 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8064 -2.3802 -2.5977 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6453 -3.4885 1.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0217 -3.7110 0.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3321 -2.3921 1.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1834 -0.7790 -0.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 12 1 0 0 0 0 2 9 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 3 34 1 0 0 0 0 4 15 2 0 0 0 0 5 22 1 0 0 0 0 5 41 1 0 0 0 0 6 7 1 0 0 0 0 6 9 2 0 0 0 0 6 14 1 0 0 0 0 7 8 2 0 0 0 0 8 11 1 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 10 13 1 0 0 0 0 10 16 2 0 0 0 0 11 12 2 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 17 2 0 0 0 0 14 28 1 0 0 0 0 16 17 1 0 0 0 0 17 29 1 0 0 0 0 18 21 2 0 0 0 0 18 30 1 0 0 0 0 19 22 2 0 0 0 0 19 31 1 0 0 0 0 20 23 2 0 0 0 0 20 32 1 0 0 0 0 21 22 1 0 0 0 0 21 33 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 35 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 44257530 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 6 9 10 5 7 1 8 2 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 32 1 -0.28 10 -0.14 12 0.14 13 0.28 14 -0.15 15 0.81 16 0.08 17 -0.15 18 -0.15 19 -0.15 2 -0.23 20 -0.29 21 -0.15 22 0.08 23 -0.28 24 0.14 25 0.14 28 0.15 29 0.15 3 -0.53 30 0.15 31 0.15 32 0.15 33 0.15 34 0.45 4 -0.57 41 0.45 5 -0.53 6 0.05 7 0.09 8 -0.09 9 0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 3 donor 1 4 acceptor 1 5 donor 3 23 24 25 hydrophobe 5 1 7 8 11 12 rings 6 11 12 18 19 21 22 rings 6 2 6 7 8 9 15 rings 6 6 9 10 14 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 25 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 15 > <PUBCHEM_CONFORMER_ID> 02A350FA00000003 > <PUBCHEM_MMFF94_ENERGY> 63.4273 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.9 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 18192999446504769579 10616163 171 18411137996204796939 10693767 8 17840571915228658551 11045515 52 18114457955082959365 11552529 35 18060700589537936419 12107183 9 17686334274977171274 12166972 35 17531811397374134807 12403259 226 18341607148512322104 12403260 363 18335417980864614896 12553582 1 18336536210192066747 12788726 201 18335695070305592834 13140716 1 18410864265202054841 13631057 29 18342736342521417210 13782708 43 17917714604668824534 138480 1 16175942693942797113 14508225 48 18337101384595760085 14790565 3 17691410702825137473 14931854 50 18191842640598347479 15196674 1 18335987454799350024 15250474 111 18263351513118779410 16087824 20 18337953382518968861 17349148 13 18040434408289201650 17492 89 18338798914363843902 18927931 339 18411428318829922895 19141452 34 18340491054342779113 19591789 44 18410012160584969594 20775438 99 16544358885557128479 21033648 29 12901836077071591356 21236236 1 18410858745793980626 21267235 1 18409458011357310275 221357 26 18191292978999939415 221490 88 17974572699982075699 22393880 68 18334282167788086005 23402539 116 18410011048172654638 23557571 272 18272938193428729709 23559900 14 18413101745710962520 25147074 1 18115295679441940986 335352 9 18119812404536782116 34934 24 18189897500917092601 350125 39 18409172090720514456 4214541 1 18337956692835804672 5104073 3 18336548210030018528 59755656 215 18409730621273719247 7495541 125 17703506683924030800 7970288 3 18126278877560735063 9709674 26 18337682910251022698 > <PUBCHEM_SHAPE_MULTIPOLES> 485.14 11.62 3.69 0.86 10.93 0.54 -0.17 -4.92 -2.29 -5.4 -0.34 -0.71 -0.5 -1.14 > <PUBCHEM_SHAPE_SELFOVERLAP> 1086.369 > <PUBCHEM_SHAPE_VOLUME> 258.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB017079 (Phaseol)
