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Showing structure for CHEM029220: 6alpha-Carissanol
131751702 -OEChem-09042106503D 42 43 0 1 0 0 0 0 0999 V2000 -0.6468 -0.3752 -2.5622 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3676 0.6733 1.5473 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5550 1.5913 0.6006 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6486 -1.3693 0.1079 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0452 -0.1852 -0.5897 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6837 -1.8588 0.7395 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5145 0.0369 -0.5085 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7653 0.2886 -1.3025 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9122 -1.6437 -0.1392 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6934 -1.3708 1.2508 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4099 0.7410 0.5756 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0984 -2.3715 -0.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4579 0.9997 -0.3631 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9901 -0.7020 0.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7225 0.7076 0.3954 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5412 2.1847 0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6988 0.2735 1.2445 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3903 2.3797 -0.9629 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8671 -0.1602 -1.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8426 -1.4533 1.7424 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6013 -2.9408 0.9204 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8750 1.3372 -1.5723 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8293 -2.2797 -1.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8079 -2.0080 0.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8974 -2.3955 1.5864 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2898 -0.8363 2.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3473 -3.3443 -0.5409 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9846 -2.0172 -1.5191 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3219 -2.5540 -1.7294 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5079 -1.2405 0.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6569 -0.6657 1.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5732 2.6514 -0.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1816 2.2671 -0.7867 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9854 2.8073 0.8842 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5082 0.1348 0.5205 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0372 1.0119 1.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5630 -0.6492 1.8178 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4480 -0.1787 -3.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9416 3.0788 -0.2507 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8272 2.4120 -1.8989 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3877 2.7524 -1.2209 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5978 1.2734 2.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 38 1 0 0 0 0 2 11 1 0 0 0 0 2 42 1 0 0 0 0 3 15 2 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 19 1 0 0 0 0 6 9 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 13 2 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 14 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 131751702 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 9 28 21 23 25 15 27 4 22 6 30 18 29 8 10 19 20 11 12 14 5 3 26 24 7 16 1 17 13 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 13 1 -0.68 11 0.28 13 -0.12 14 0.06 15 0.49 18 0.14 2 -0.68 3 -0.57 38 0.4 4 0.14 42 0.4 7 -0.28 8 0.42 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 3 11 16 17 hydrophobe 6 4 5 6 7 8 9 rings 6 4 7 10 13 14 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 3 > <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> 2 > <PUBCHEM_CONFORMER_ID> 07DA5F1600000002 > <PUBCHEM_MMFF94_ENERGY> 53.6885 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.616 > <PUBCHEM_SHAPE_FINGERPRINT> 10863032 1 18343303690526702587 10948715 1 18202286896158286673 11471102 22 18114461163138283368 12011746 2 18113902619578630039 12202030 40 14635412871740860328 12251169 10 18187086195154237425 12382932 28 18335697208993064320 12423570 1 17264078967253693750 12491281 212 18412262865419449282 12696612 119 18260270732828691342 12808571 1 18343295998519895538 13024252 1 13552284022800277911 13140716 1 18046070629178526129 13172582 1 18259982656619154514 14142880 1 18192133009518858356 14223421 5 18337964402375577451 14617773 55 17832706051438625390 14787075 74 16534276410651666335 14817 1 17692275331001244566 15076042 46 18048602808862680452 15309172 13 18186795915832115016 15534591 1 18130506452407984496 15775835 57 18130790078815320065 15881359 60 17619596134899434544 16945 1 18041560355182299502 18219364 16 17968640692683747068 21731516 1 13984958298218453345 23236772 104 18338227275532573899 23419403 2 16233342809881705599 23493267 7 14835819803953441426 2748010 2 18045777884165159997 3286 77 17967817085454895803 430814 3 18202566184986126558 568465 68 17241343385989002744 7364860 26 18129954359804956806 > <PUBCHEM_SHAPE_MULTIPOLES> 352.82 4.73 2.4 1.53 0.41 0.18 0.54 1.6 -2.11 -0.61 0.23 0.29 -0.15 -0.23 > <PUBCHEM_SHAPE_SELFOVERLAP> 736.578 > <PUBCHEM_SHAPE_VOLUME> 198.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM029220: 6alpha-Carissanol
