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Showing structure for CHEM030777: Koraiol
14657397 -OEChem-03252311203D 42 44 0 1 0 0 0 0 0999 V2000 -1.7959 -1.2039 1.5311 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4919 1.4029 0.3065 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6953 0.5014 0.6100 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0689 -0.4998 -0.5019 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7751 0.6042 -0.0710 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5424 -0.2751 -0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0894 1.1285 0.4242 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5382 2.1004 -1.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6552 1.1529 -1.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9751 -0.9128 0.1429 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4382 -1.8604 -0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0455 -1.8364 -0.6774 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7079 2.3745 1.4525 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9825 -1.1851 1.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6008 -0.2339 -1.1419 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4328 -1.2575 -0.2127 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5861 0.0384 1.6015 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9151 -0.1496 -1.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6408 1.0895 0.4155 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1623 1.9155 -0.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5613 1.4982 1.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3605 2.0620 -1.6822 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8607 3.1488 -1.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5561 1.6528 -1.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3269 0.4456 -2.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5363 -2.2144 0.7379 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9480 -2.5970 -0.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1395 -1.6220 -1.7476 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3969 -2.8701 -0.5491 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5763 3.0216 1.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8785 1.8434 2.3957 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1615 3.0275 1.5878 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2944 -1.2152 1.9167 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1136 -2.2150 0.7149 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9495 -0.8601 1.4695 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5562 0.1341 -0.7521 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7688 -1.2300 -1.5656 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3062 0.4252 -1.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6503 -2.3104 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1369 -0.6722 0.3902 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6469 -1.0622 -1.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4186 -0.6550 2.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 17 1 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 4 18 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 14657397 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 22 9 27 29 6 17 16 20 28 24 2 11 19 21 25 8 30 18 5 13 15 1 26 10 4 23 12 14 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 3 1 -0.68 10 0.28 42 0.4 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 1 donor 3 6 14 15 hydrophobe 4 2 5 8 9 rings 4 3 4 6 7 rings 7 2 3 4 5 10 11 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 5 > <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> 1 > <PUBCHEM_CONFORMER_ID> 00DFA77500000003 > <PUBCHEM_MMFF94_ENERGY> 58.0239 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.842 > <PUBCHEM_SHAPE_FINGERPRINT> 104564 63 18340780255722438627 10863032 1 17676478415595626991 11086676 242 18339372936504830978 11206711 2 18409166593219956390 12138202 97 17970054548567364405 12423570 1 11802715441036668685 13024252 1 14996578260620330485 13027679 85 18200594838094907881 13172582 1 18271248338456551610 13299463 15 18334295353253210652 144361 1 18335136492485881905 14614273 12 18261957319225424820 14761567 1 18125143957794386580 14817 1 13487007417813974633 15490181 8 17836364848241889286 15775835 57 18115031788282742964 15848700 24 18271237322034197343 15852999 172 17688561910951147932 15881359 60 18057861671562801790 16945 1 18270394962809150569 17844478 74 18334582377169451023 19868273 325 18410016562968646052 20510252 161 18273495654635350152 20511035 2 17762902465054523511 21501502 16 18262519165430461386 22721475 48 18412266142141846750 2334 1 18269547419758960084 23419403 2 15473876404319696703 23559900 14 17699010588238341326 25 1 17762045550006326989 2748010 2 18340755044111690124 3286 77 16272212998286693974 353137 74 18189346821647987988 427121 178 16553167760200516537 5084963 1 18114462262707920112 63268167 104 18054509381053374219 7364860 26 17553203615699418817 81228 2 18337116674225373721 > <PUBCHEM_SHAPE_MULTIPOLES> 323.4 4.46 2.35 1.32 2.04 0.53 0.03 -1.74 -0.34 -0.97 0.2 -0.05 0.34 0.11 > <PUBCHEM_SHAPE_SELFOVERLAP> 680.915 > <PUBCHEM_SHAPE_VOLUME> 185.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM030777: Koraiol
