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Showing structure for CHEM041485: cedr-8(15)-en-9-ol
119831 -OEChem-03262312453D 40 42 0 1 0 0 0 0 0999 V2000 1.7191 -1.4021 1.6981 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7832 -0.5968 -0.3456 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6545 0.5424 0.7220 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4767 1.4897 0.1937 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1503 0.6404 -0.9313 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0616 -0.0255 -1.5837 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2956 -0.7860 -0.5951 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0715 1.1105 0.8889 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0080 -1.8714 0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8723 0.6056 -0.3056 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0838 -0.4747 -0.4753 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4975 -1.6327 0.3069 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4482 1.8954 1.3153 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0418 2.8146 -0.4174 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9686 -1.8403 0.2867 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3816 -0.4690 -0.8216 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3610 0.1244 1.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6606 1.2850 -1.6575 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6726 0.7018 -2.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2127 -0.8026 -2.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4885 -1.0572 -1.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1227 2.1953 0.9976 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5099 0.6964 1.8063 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1163 -2.6102 -0.7416 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4504 -2.3140 0.9638 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9466 0.5878 -0.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7215 1.2659 -1.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0341 -2.5578 0.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9386 2.5123 2.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8688 1.0402 1.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2862 2.4777 0.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7780 3.3660 -0.8934 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8106 2.6628 -1.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4602 3.4744 0.3506 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0532 -1.8332 0.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6135 -2.8444 0.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7798 -1.6703 1.3515 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0468 -1.2728 -0.5239 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8083 0.3401 -1.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4258 -2.1947 2.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 17 1 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 10 1 0 0 0 0 7 15 1 0 0 0 0 7 21 1 0 0 0 0 8 10 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 12 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 12 1 0 0 0 0 11 16 2 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 15 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> 119831 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 1 6 5 4 3 7 8 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 8 1 -0.68 11 -0.28 12 0.42 16 -0.3 38 0.15 39 0.15 40 0.4 5 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 1 donor 3 4 13 14 hydrophobe 5 2 3 7 8 10 rings 8 2 3 4 5 6 9 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> 0001D41700000002 > <PUBCHEM_MMFF94_ENERGY> 70.3713 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.432 > <PUBCHEM_SHAPE_FINGERPRINT> 10863032 1 18343872121085084252 11132069 177 18272089336413932658 11578080 2 17969758857492094964 12382932 28 18339640018988226979 12423570 1 14323007906827810468 13024252 1 17750533805239558332 13132413 78 18339654359963266621 13140716 1 18413389834572870537 13172582 1 18128553582265392409 144361 1 17989490735712395600 14817 1 11144581732635500732 15001771 113 18340214067384865963 15076042 46 17621600510479718370 15375462 189 18188217524010668091 15490181 8 17617372226582354996 15557651 10 16484712148895724070 15775835 57 18336838493667881453 16945 1 18192434069393094308 19868273 325 18341618057602010092 20511035 2 17987523786899271773 20653091 64 18339931522787257793 22112679 90 18339074891565572826 22344851 341 18268985573612173163 22802520 49 17557731082555369510 2334 1 18340768268373997245 23419403 2 16187967309375671697 23552423 10 18266178516537714341 23559900 14 18271531897515566718 241688 4 18411425020057656128 2748010 2 18340760546101868437 5084963 1 18197791087875956085 528886 8 18335986380524730543 63268167 104 18335986367750637383 7364860 26 17986673872837372480 > <PUBCHEM_SHAPE_MULTIPOLES> 323.4 3.89 2.42 1.26 0.6 0.85 -0.12 -1.31 0.2 -0.04 -0.42 -0.41 0.05 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 690.638 > <PUBCHEM_SHAPE_VOLUME> 185.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM041485: cedr-8(15)-en-9-ol
