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Showing structure for CHEM031515: 1,5-Epoxy-4(14)-salvialene
85669481 -OEChem-03242323473D 40 42 0 1 0 0 0 0 0999 V2000 1.2515 0.1471 1.5182 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3479 1.4035 -0.2224 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2610 -0.0235 -0.2754 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6957 0.1018 0.2899 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6218 1.2186 0.6190 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6479 -0.8448 0.6589 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7079 2.2388 0.5411 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0307 1.5837 0.1823 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8857 0.7374 -0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5763 2.0256 -1.6027 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6960 -0.7784 -0.4447 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7844 -1.5281 -0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7049 -0.6118 -0.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3016 -2.2520 -0.3396 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1085 -0.5652 0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9809 -2.8528 -0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2735 -0.4250 -1.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6999 -0.1652 1.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8587 2.1098 1.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0950 -1.5543 1.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6915 3.2990 0.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5550 2.1815 1.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8217 1.8881 0.8746 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3383 1.8587 -0.8331 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6788 0.6078 0.6312 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2422 1.4946 -0.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2041 1.4044 -2.2452 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0594 3.0045 -1.5102 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3686 2.1711 -2.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7082 -0.5122 -1.5099 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6884 -1.0706 -0.9894 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2787 -0.4494 -1.8277 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0554 -2.8862 -0.8192 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3506 -2.4585 -0.8387 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2182 -2.5689 0.7056 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4653 0.4524 -0.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1525 -0.7524 1.1786 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8163 -1.2457 -0.3861 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3156 -3.4967 0.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8099 -3.3221 -0.5271 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 7 1 0 0 0 0 2 10 1 0 0 0 0 3 4 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 11 1 0 0 0 0 4 18 1 0 0 0 0 5 9 1 0 0 0 0 5 19 1 0 0 0 0 6 12 1 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 13 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 12 16 2 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 M END > <PUBCHEM_COMPOUND_CID> 85669481 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 5 12 7 14 8 10 6 13 15 2 11 4 9 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 8 1 -0.56 12 -0.28 13 0.14 16 -0.3 39 0.15 40 0.15 5 0.28 6 0.42 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 3 11 14 15 hydrophobe 5 2 3 4 7 8 rings 8 1 2 3 5 6 9 12 13 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> 051B366900000001 > <PUBCHEM_MMFF94_ENERGY> 53.6388 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.321 > <PUBCHEM_SHAPE_FINGERPRINT> 10967382 1 18411981390321607403 11769659 78 18341331072166479771 12423570 1 17898292706320674256 12553582 1 18413386540538922863 13140716 1 18050564337669988595 14178342 30 18055337283539958211 14181834 199 17680141069253636596 15001771 113 18340207362708892872 16945 1 18341331111032364048 20559304 39 18268430320836147507 20645477 70 17974840985372910487 21501502 16 18267869380510734802 21524375 3 16959568530493983693 22344851 12 16843888787602451656 22721475 48 18341333288496516835 2334 1 18197217168291204706 23388829 49 18338236071615169957 23402539 116 18337664347570810796 23419403 2 15742376946190608409 23552423 10 18408891732398039629 23559900 14 18270954636303730032 2748010 2 18265042544779562309 34934 24 18342449383230055359 528886 8 18339359789752258306 6992083 37 17906187160673352536 7364860 26 18198060476772731577 81228 2 18189893128371314553 > <PUBCHEM_SHAPE_MULTIPOLES> 323.4 4.71 2.72 1.03 2.99 0.69 -0.08 1.88 -0.3 -0.39 -0.27 -0.32 -0.34 -0.25 > <PUBCHEM_SHAPE_SELFOVERLAP> 684.891 > <PUBCHEM_SHAPE_VOLUME> 185.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM031515: 1,5-Epoxy-4(14)-salvialene
