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Showing structure for CHEM030904: 4(15)-Copaen-11-ol
14807655 -OEChem-03252312133D 40 42 0 1 0 0 0 0 0999 V2000 -2.2852 0.9268 1.3169 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1113 -1.2026 0.0969 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1665 0.3352 -0.5765 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9575 -0.4942 -1.2955 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7800 0.2207 0.6895 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4959 -0.4390 -0.4929 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0500 -2.2846 0.3248 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1991 0.3086 -1.7166 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3356 -1.6482 0.4422 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9674 1.1348 0.6331 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4695 -1.8139 0.3984 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4667 1.4674 -0.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6089 0.4821 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5517 1.5422 1.7662 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9465 -0.2559 0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7147 1.7207 -0.8901 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2530 1.3307 -1.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6221 -1.1454 -2.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2786 0.2297 1.6624 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7482 -0.8016 -1.4989 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2466 -2.8532 1.2419 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0619 -3.0028 -0.5043 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0399 0.7260 -2.7185 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0740 -0.3449 -1.8028 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1029 -2.4043 0.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4723 -1.3551 1.4906 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5146 -2.1631 1.4366 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6603 -2.6768 -0.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 -1.1273 0.2707 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9324 2.3591 -1.0968 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5339 1.7160 -0.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1720 1.2503 2.7396 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4288 2.1803 1.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7527 0.4234 0.3525 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2104 -0.6832 -0.9225 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9442 -1.0548 0.7995 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9285 2.4559 -0.6912 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6486 2.2580 -0.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7185 1.4635 -1.9544 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9995 1.5129 1.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 40 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 7 1 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 17 1 0 0 0 0 4 8 1 0 0 0 0 4 18 1 0 0 0 0 5 10 1 0 0 0 0 5 19 1 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 6 20 1 0 0 0 0 7 9 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 12 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 12 1 0 0 0 0 10 14 2 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 14807655 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 4 8 10 1 2 12 9 7 5 6 3 11 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 9 1 -0.68 10 -0.25 12 0.14 13 0.28 14 -0.3 32 0.15 33 0.15 40 0.4 5 0.12 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 1 donor 3 13 15 16 hydrophobe 7 2 3 4 5 6 7 9 rings 7 2 3 4 5 8 10 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> 00E1F26700000004 > <PUBCHEM_MMFF94_ENERGY> 55.8848 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.886 > <PUBCHEM_SHAPE_FINGERPRINT> 11680611 10 16661490777710970442 12423570 1 8351141085217658230 12491281 212 17896056484194759004 12932764 1 18342741801888931413 13132413 78 17979917112308194420 13134695 92 17841412761964826196 13464514 151 17988656176818352696 13538477 17 17459470141988780147 13571099 52 18130213986504442384 13764800 53 18265342891847814123 13839132 238 18269560605503776764 13898156 1 17244137451494304654 14344429 50 18201156564072112686 14817 1 10228425016337415974 15775835 57 18410863152757532357 15852999 172 18043502067079302847 16945 1 18120369023587089590 18186145 218 18272094872690223701 18981168 100 18187075127187163301 20510252 161 17761502782193380506 20511035 2 18335138691609864334 20559304 39 18200314307958079459 21501502 16 18410290354143856158 21524375 3 17772453840834164552 21930827 45 18195256726390197526 21947302 44 17917433171966209008 22802520 49 17774181096085961880 22854114 111 18411139113006725987 230 275 18411698798442338333 2334 1 18408604794439316671 23402539 116 17766822189452868399 23419403 2 16888873879986794846 23493267 7 16806186387693418717 23526113 38 17916049917782663830 23557571 272 17840314637363943742 25 1 18130243595914022484 2748010 2 18408326596501644887 276578 36 18336274504153019939 305870 269 18337659876135296256 3286 77 18341889645891163287 5084963 1 18334860463770419071 528886 8 18040731280729073398 5337951 7 18272661142452852854 53812653 166 18412549846475602874 549884 4 18059585671482862677 7364860 26 18271524204417093758 81228 2 17834402589317158123 > <PUBCHEM_SHAPE_MULTIPOLES> 323.4 4.92 2.08 1.39 3.34 0.65 0 -1.62 0.34 -0.53 0.29 -0.85 -0.51 0.37 > <PUBCHEM_SHAPE_SELFOVERLAP> 689.682 > <PUBCHEM_SHAPE_VOLUME> 182.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM030904: 4(15)-Copaen-11-ol
