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Showing structure for CHEM023642: Angeolide
5843505 -OEChem-03242322293D 56 60 0 1 0 0 0 0 0999 V2000 -0.7198 -0.9055 -1.4272 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9802 2.0960 0.5472 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0316 3.3982 2.2001 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0089 -2.9858 -2.0839 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7461 -0.1353 -0.1936 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0246 1.2366 -0.4726 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2525 0.1562 0.2048 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5507 1.6793 0.0137 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6924 1.9026 -1.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2041 2.1065 -1.4349 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3189 2.1604 0.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0793 -1.0756 0.7607 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5995 2.4222 0.9391 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2820 -0.7269 -0.5053 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4670 1.2817 -0.4841 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2560 -2.2199 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9316 2.6424 1.2497 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2199 -0.8199 2.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1437 -2.1278 -1.2331 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6906 -0.4441 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2865 0.6731 -1.3477 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6567 -2.0833 2.9875 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9236 -3.2998 0.8196 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1183 -3.2467 2.1454 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7097 -1.3389 -0.6856 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7832 0.7671 -1.2934 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4175 -0.6040 -1.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9330 -0.5086 -0.9757 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3683 -0.0405 1.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 1.9625 0.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5555 1.3002 -2.6171 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2336 2.8774 -1.9287 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4549 3.1649 -1.5826 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7984 1.5470 -2.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9363 3.0835 1.7249 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0442 -1.7814 -0.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2476 -0.5834 -1.5909 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0276 -0.0825 2.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6471 -0.3825 2.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9925 0.5865 -0.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7442 -0.5994 1.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8642 0.0704 -2.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1820 -2.4287 3.6051 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4580 -1.8062 3.6831 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2558 -4.1523 0.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6089 -4.0743 2.6488 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7085 -1.1777 -1.7685 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4959 -2.3955 -0.4951 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7159 -1.1246 -0.3119 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1362 1.1765 -2.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1178 1.4623 -0.5149 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1436 -1.2900 -1.8692 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0356 -1.0393 -0.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3517 -0.1051 -1.9031 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3665 -1.5000 -0.8102 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2411 0.1389 -0.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 19 1 0 0 0 0 2 15 1 0 0 0 0 2 17 1 0 0 0 0 3 17 2 0 0 0 0 4 19 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 2 0 0 0 0 11 17 1 0 0 0 0 12 16 2 0 0 0 0 12 18 1 0 0 0 0 13 35 1 0 0 0 0 14 20 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 21 2 0 0 0 0 16 19 1 0 0 0 0 16 23 1 0 0 0 0 18 22 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 20 25 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 26 1 0 0 0 0 21 42 1 0 0 0 0 22 24 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 24 2 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 27 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 28 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5843505 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 17 14 13 15 7 6 12 10 8 11 4 16 3 9 18 2 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 24 1 -0.43 11 -0.12 12 -0.28 13 -0.29 15 -0.06 16 0.01 17 0.71 18 0.14 19 0.71 2 -0.23 21 -0.29 22 0.14 23 -0.15 24 -0.29 26 0.14 3 -0.57 35 0.15 4 -0.57 42 0.15 45 0.15 46 0.15 5 0.42 6 0.28 8 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 25 hydrophobe 1 28 hydrophobe 1 3 acceptor 1 4 acceptor 5 1 5 12 16 19 rings 5 2 6 11 15 17 rings 6 12 16 18 22 23 24 rings 8 5 6 7 8 9 10 11 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 28 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 4 > <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> 1 > <PUBCHEM_CONFORMER_ID> 00592A3100000001 > <PUBCHEM_MMFF94_ENERGY> 66.1845 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.744 > <PUBCHEM_SHAPE_FINGERPRINT> 10863032 1 17629216913145243493 10906281 52 16896226816858577213 11578080 2 14906463318495335472 11607047 403 15046064212807277151 12592029 89 17678468450391281844 12788726 201 18127999514652758908 13140716 1 18120915459713161011 133893 2 17314501535331733193 14787075 74 18335428945446727222 14955137 171 18269252621873144002 16945 1 18260271879806804333 19930381 70 18059304158241713550 20691752 17 17973422580495798453 20832881 197 18272661172459841977 20905425 154 18263075527083145597 21421861 104 18262244292562088817 22393880 68 18267851943703344351 23419403 2 17978537517120345955 23559900 14 18052821639622486844 3383291 50 18411427198519302430 404807 78 16591119917244077851 5845 1 16901265324212953388 6287921 2 17120571710751251630 6669772 16 18197202857845283344 81228 2 17688582088781513421 > <PUBCHEM_SHAPE_MULTIPOLES> 552.75 6.91 4.01 2.23 0.87 1.11 -1.02 1.08 4.08 0.52 -1.78 0.87 0.61 -0.53 > <PUBCHEM_SHAPE_SELFOVERLAP> 1215.387 > <PUBCHEM_SHAPE_VOLUME> 298.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM023642: Angeolide
