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Showing structure for CHEM043938: Clostebol acetate
13327 -OEChem-10101915233D 54 57 0 1 0 0 0 0 0999 V2000 -5.0257 -2.0631 -0.8584 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.4927 0.6198 -0.0984 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6153 0.6427 -1.8022 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7727 -0.6170 -1.5712 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1591 -0.8547 -0.0446 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0738 0.3398 0.2908 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1975 -0.7696 0.6604 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9215 0.5429 0.1925 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3554 0.6709 0.8269 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3945 1.6185 -0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0165 1.7895 0.3797 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3297 -0.0795 -0.4975 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0523 -2.0675 0.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0588 -2.0156 0.3926 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4521 -1.5922 -0.2284 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1107 -0.6173 0.4297 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4106 0.4971 1.7958 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4706 -1.8827 0.9675 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1295 1.9273 0.3407 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2885 0.8179 2.3699 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6589 1.7929 -1.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1622 -0.6325 -0.4156 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5861 0.6075 -1.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6591 0.2519 -0.7172 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8005 1.0728 -0.1982 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9540 -0.8443 -1.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0266 -0.7278 1.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0612 0.4447 -0.8957 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3077 1.5896 -1.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0031 2.4996 0.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0654 2.0427 1.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4689 2.6573 -0.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1663 0.0915 -1.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7307 -2.9381 -0.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0550 -2.3566 1.2581 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5816 -2.9003 0.8306 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1233 -2.1956 -0.6888 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1894 -1.8249 0.5483 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7597 -2.1214 -1.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4412 -1.8613 2.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0294 -2.7882 0.7142 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0606 1.3653 1.9561 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5228 0.6495 2.4151 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9347 -0.3745 2.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5217 2.8335 0.4256 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9927 2.0969 1.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8799 1.7931 2.6576 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2896 0.7433 2.8125 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6711 0.0593 2.8565 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8605 1.6654 -1.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2258 2.6930 -1.3333 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9146 0.9095 0.8764 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6224 2.1300 -0.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7243 0.7671 -0.6975 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 12 1 0 0 0 0 2 24 1 0 0 0 0 3 23 2 0 0 0 0 4 24 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 5 26 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 28 1 0 0 0 0 9 16 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 15 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 18 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 18 1 0 0 0 0 16 22 2 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 21 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 23 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 13327 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 13 1 -0.14 12 0.28 16 -0.28 18 0.14 2 -0.43 21 0.06 22 0.15 23 0.49 24 0.66 25 0.06 3 -0.57 4 -0.57 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 3 acceptor 1 4 acceptor 5 5 6 12 13 15 rings 6 5 6 7 8 10 11 rings 6 7 8 9 14 16 18 rings 6 9 16 19 21 22 23 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 25 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 6 > <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> 5 > <PUBCHEM_CONFORMER_ID> 0000340F00000001 > <PUBCHEM_MMFF94_ENERGY> 78.4798 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.563 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 18060135436123867714 10498660 4 18335140869247454000 11089746 13 17168139070422653996 11315181 36 18131073753232004472 11961588 58 17749101175964154565 12011746 2 18413387639817948476 12236239 1 17632581526348327028 12403259 415 18341325673762062113 12596602 18 13614241460761766854 12788726 201 18263072232886252625 13224815 77 18273213092847297211 13288520 33 15769775758448379197 13631057 29 18271242836941269975 13782708 43 17203057288179103214 14341114 176 9727632813213531166 14528608 73 18410013239191525156 14790565 3 17691412906164543801 14849402 71 10591457539745016738 14931854 50 18338505358075900005 15183329 4 18334295328053236014 15196674 1 18410015394969896850 15788980 27 16732987531172635952 16945 1 18337955696556022427 17349148 13 18411693296641784995 18335252 98 18040439897975188211 18608769 82 18260554467739298683 18681886 176 18338229487820786216 18769570 83 16370721517731407092 19862831 5 18408881807140101283 200 152 17775565342960847523 20511986 3 17968362516558502386 20775438 99 16835118082665246287 20871999 31 18410292488958613729 21150785 3 15841268234028120960 21267235 1 18341343282848517475 21637258 2 15769775719967721294 221357 26 18411694413966427599 22393880 68 18411410722280137949 23402539 116 17203616968728624745 23522609 53 11599165542464047050 23559900 14 18342450495336928665 23569914 152 17121419442578907732 2838139 119 16805037428239137396 296302 2 17385725768280538929 34934 24 18186519882610539128 350125 39 18338248170495630649 5104073 3 18335711494592472218 5283173 99 18260825947715298668 7495541 125 13686292496178690858 9709674 26 18337103579376594179 > <PUBCHEM_SHAPE_MULTIPOLES> 498.75 12.87 2.18 1.43 11.98 0.45 -0.36 -0.84 6.48 -1.37 0 -0.92 -0.27 0.31 > <PUBCHEM_SHAPE_SELFOVERLAP> 1056.861 > <PUBCHEM_SHAPE_VOLUME> 280 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM043938: Clostebol acetate
