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Showing structure for BMDB0096133 (6-Demethylgriseofulvin)
161302 -OEChem-09292108053D 38 40 0 1 0 0 0 0 0999 V2000 -2.2666 3.2896 -0.1518 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1382 1.4148 0.0182 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4108 0.5427 -2.2336 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6076 -2.0913 0.2535 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1446 -0.6089 0.4158 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3046 -2.6020 0.3049 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6925 1.5135 -0.0422 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0988 0.3291 0.1776 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8570 0.5192 1.5136 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0675 -0.4185 1.5976 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2422 -0.9323 0.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0133 0.2660 -1.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2934 1.9758 1.7454 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1347 -0.5177 0.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1115 0.8559 0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9435 -0.3477 0.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3195 -0.0236 -0.9405 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3022 -1.2516 0.2026 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2889 1.5737 -0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4999 -0.5389 0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4937 0.8641 0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5346 -0.5565 -3.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5762 -3.2553 0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1831 0.2688 2.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7446 -1.4590 1.7133 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6786 -0.1658 2.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8489 2.0672 2.6851 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9344 2.3461 0.9392 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4258 2.6397 1.8193 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9669 -0.0357 -1.8098 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4701 -1.0257 0.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5449 -0.6270 -3.5287 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8500 -0.3928 -3.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2501 -1.5023 -2.6368 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4145 0.8635 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3853 -4.3301 0.4205 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1306 -3.0978 -0.5943 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1550 -2.9612 1.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 8 1 0 0 0 0 2 15 1 0 0 0 0 3 12 1 0 0 0 0 3 22 1 0 0 0 0 4 11 2 0 0 0 0 5 16 2 0 0 0 0 6 18 1 0 0 0 0 6 23 1 0 0 0 0 7 21 1 0 0 0 0 7 35 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 24 1 0 0 0 0 10 16 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 14 1 0 0 0 0 12 17 2 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 15 1 0 0 0 0 14 18 2 0 0 0 0 15 19 2 0 0 0 0 16 17 1 0 0 0 0 17 30 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 21 2 0 0 0 0 20 31 1 0 0 0 0 22 32 1 0 0 0 0 22 33 1 0 0 0 0 22 34 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 161302 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 4 7 2 10 6 3 9 1 5 8 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 24 1 -0.18 10 0.06 11 0.42 12 -0.06 14 0.09 15 0.08 16 0.49 17 -0.14 18 0.08 19 0.18 2 -0.36 20 -0.15 21 0.08 22 0.28 23 0.28 3 -0.36 30 0.15 31 0.15 35 0.45 4 -0.57 5 -0.57 6 -0.36 7 -0.53 8 0.48 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 5 2 8 11 14 15 rings 6 14 15 18 19 20 21 rings 6 8 9 10 12 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <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> 10 > <PUBCHEM_CONFORMER_ID> 0002761600000004 > <PUBCHEM_MMFF94_ENERGY> 68.7752 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.785 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18040718086473651235 10319926 262 18268687508010235698 10646746 165 18341044147166635456 11582403 64 16835378326995892576 11640471 11 17459496431536542029 12236239 1 17603588504425282408 12293681 25 17845389785617131239 12293681 4 17846786169758306953 12363563 72 18194965381874552879 12403259 226 18270955864105214259 12500047 106 18337382734696392585 12553582 1 18047199828258912875 12633257 1 18202004317491175457 13009979 54 17967542297610382926 13134695 92 16702014245768922240 13140716 1 18339926029956843689 13538477 17 18113900472348234969 13583140 156 18060409227620726898 13911987 19 16773798143105946640 14115302 16 18334583412298793509 14223421 5 18197487635282761784 15042514 8 18335425681883499203 16752209 62 18261109742206548619 16945 1 18410011022766990593 17349148 13 18188475939756274807 17804303 29 18411696590876504344 19049666 15 17630338445101948877 20600515 1 18412267228837884989 20645477 70 16629964309478127118 22112679 90 17894640261436086917 23184049 29 18265329702040210153 2334 1 18050004690831429609 23402539 116 18341039745004492253 23526113 38 17774456966299033254 23557571 272 18272656766108038023 23559900 14 18342462504829989462 2748010 2 18196932386701359537 474 4 16589166002943683060 5104073 3 18342169011891116250 6992083 37 17676768678070092108 77492 1 17603304864610864280 81228 2 18339934813386211115 9709674 26 18272933804056698807 > <PUBCHEM_SHAPE_MULTIPOLES> 439.98 7.54 2.74 1.7 0.46 0.11 1.32 0.82 -1.13 -3.77 -0.48 2.02 0.02 0.86 > <PUBCHEM_SHAPE_SELFOVERLAP> 957.862 > <PUBCHEM_SHAPE_VOLUME> 242.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0096133 (6-Demethylgriseofulvin)
