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Showing structure for CHEM033068: Ginsenol
610072 -OEChem-03252315053D 42 44 0 1 0 0 0 0 0999 V2000 -0.8656 0.6645 2.0846 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0050 1.1992 -0.1319 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2840 0.0973 0.9148 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0057 0.3798 -1.0298 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2560 -0.9610 0.2851 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0102 -0.2829 -0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1377 -0.4556 1.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2430 -0.6876 -1.8427 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6477 -1.6104 -0.9896 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2592 1.7531 -0.8573 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5879 -0.2604 -0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4134 0.8040 -1.1531 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6535 2.4553 0.5128 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6212 -2.0822 1.2853 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6320 -1.6286 -0.4545 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2478 0.6155 0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5341 1.0406 -1.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5766 0.0872 2.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0915 -1.4993 1.5793 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9404 -1.3011 -2.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3564 -0.1872 -2.6089 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4412 -2.0231 -1.6268 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0679 -2.4891 -0.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9576 2.2562 -1.7851 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7035 2.5416 -0.2339 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0360 0.1964 0.8058 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3203 -0.9954 -0.4454 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2923 0.3377 -2.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3420 1.3827 -1.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3468 2.2286 1.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1751 3.0520 -0.2436 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0970 3.1066 0.9773 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3347 -2.7862 0.8411 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7454 -2.6634 1.5886 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0811 -1.6758 2.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9193 -2.4501 -0.5069 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1157 -1.5385 -1.4338 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3983 -1.9516 0.2614 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8450 0.2362 1.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8932 0.6255 -0.6609 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0267 1.6578 0.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2010 1.1983 2.5494 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 2 13 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 17 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 12 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 12 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 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 16 41 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 610072 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 5 4 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 3 1 -0.68 3 0.28 42 0.4 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 1 donor 3 6 15 16 hydrophobe 6 2 3 5 10 11 12 rings 8 2 3 4 5 6 7 8 9 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 4 > <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> 00094F1800000001 > <PUBCHEM_MMFF94_ENERGY> 90.2864 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.868 > <PUBCHEM_SHAPE_FINGERPRINT> 10702982 57 16805880684959003237 10863032 1 18336537222975868079 10948715 1 18117264878918388533 12138202 97 18114451310319743622 12423570 1 13282846233128830370 12491281 212 17532374158069302948 12716758 59 18188489068933104926 12808571 1 12901546810454421559 13024252 1 16805325483105465252 144361 1 17842256336327935669 14817 1 10821072752622448833 15557651 10 17628882734814650013 16945 1 18199446883446331501 22802520 49 18190736629883042451 23419403 2 17986098845794481593 23559900 14 18335130944263919810 2748010 2 18342461426281579646 296302 2 18341894129731557760 369184 2 18408321064604548230 5084963 1 17700681870742607238 528886 8 18115013203705948106 54276843 12 17700157648440754594 > <PUBCHEM_SHAPE_MULTIPOLES> 323.4 3.39 2.1 1.58 1.33 0.28 0.13 -0.38 -0.22 -0.25 0.17 -0.32 -0.19 0.61 > <PUBCHEM_SHAPE_SELFOVERLAP> 688.728 > <PUBCHEM_SHAPE_VOLUME> 181.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM033068: Ginsenol
