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Showing structure for CHEM029823: 5beta-1,3,7(11)-Eudesmatrien-8-one
72796165 -OEChem-09042107163D 36 37 0 1 0 0 0 0 0999 V2000 -2.2678 -1.9319 -0.6634 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0298 -1.0171 0.5347 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8610 0.5476 0.5362 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3218 -1.7401 0.7271 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2935 1.0360 -0.3705 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1393 1.2407 0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9388 -1.4506 1.7131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7191 -1.4630 -0.7496 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5629 0.2783 -0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4481 -1.1983 -0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9298 0.6377 -0.8464 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5967 -0.6648 -1.3788 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4481 2.5922 0.6298 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7750 0.8268 -0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0065 -0.0067 0.1851 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9870 2.3132 -0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6462 0.8592 1.5683 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6563 -1.6598 1.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2179 -2.8112 0.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0182 0.9421 -1.4299 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4175 2.1077 -0.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0584 -2.5406 1.7402 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5094 -1.1418 2.6733 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9421 -1.0147 1.6511 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5266 -2.4579 -1.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8331 1.1107 -1.2166 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1071 -0.9956 -2.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3826 3.0002 0.2305 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5502 2.5307 1.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6484 3.3012 0.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8422 -0.8617 0.8481 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7833 0.5892 0.6795 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4167 -0.3443 -0.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2736 2.8407 -0.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9743 2.5421 -0.4833 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9451 2.7301 0.9458 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 8 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 10 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 9 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 11 2 0 0 0 0 6 13 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 12 2 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 9 14 2 0 0 0 0 11 12 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 72796165 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 6 4 2 1 7 3 8 9 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.57 10 0.49 11 -0.15 12 -0.15 13 0.14 14 -0.28 15 0.14 16 0.14 2 0.14 25 0.15 26 0.15 27 0.15 3 0.14 4 0.06 5 0.14 6 -0.28 8 -0.29 9 -0.12 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 3 14 15 16 hydrophobe 6 2 3 4 5 9 10 rings 6 2 3 6 8 11 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 5 > <PUBCHEM_CONFORMER_ID> 0456C80500000006 > <PUBCHEM_MMFF94_ENERGY> 43.6942 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.365 > <PUBCHEM_SHAPE_FINGERPRINT> 10608611 8 18341896324328237093 10980938 120 18334861567423994345 11715629 250 18341328972096517501 12423570 1 16973377331729442722 12491281 212 18270981067126333177 12932764 1 18261392222099669573 13132413 78 17898835869470273034 13140716 1 18192144906884334153 13221675 6 18410298012370835511 13380535 21 18341622554664877463 13464514 151 18411145723188527100 13538477 17 18333443244837900891 13764800 53 17749966577514697035 14648413 74 18272094898180309772 15219456 202 18200601426695779884 15279308 100 18340772533292359629 15775835 57 18259990340136299116 15852999 172 16662027326484670498 16945 1 18341891836066008447 1813 80 16953370176022546362 18186145 218 18200316511582465201 18981168 100 16806154446221884639 20233049 118 18191872214914971844 20361792 2 14045751412677712522 20559304 39 18189046499811606514 20671657 1 18336823096067778618 20671657 53 17415866629489053524 21501502 16 18411411851745857790 21524375 3 18333733524228289658 22344851 341 18337951298266885650 22802520 49 18340784722367321470 22854114 111 18040999514052435377 2334 1 18335134293715866277 23402539 116 17835786874466648902 23419403 2 16458054493506743954 23559900 14 18411991244004875764 238 59 17395540954369730997 25 1 18336839593158345332 2748010 2 18266184005089102783 276578 36 17895203168349962817 528886 8 18202569475210754166 53812653 166 18335704961604218768 549884 4 18340493278771419356 5939293 188 18268423529939646632 69090 78 18202003248418734807 7364860 26 18410569548883140962 74978 22 18341891849082759653 7832392 63 18341615884364570981 81228 2 17899988415058937915 > <PUBCHEM_SHAPE_MULTIPOLES> 323.4 5.42 2.45 1.13 3.63 0.74 -0.12 1.64 0.58 -0.25 -0.37 -0.89 -0.38 0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 678.971 > <PUBCHEM_SHAPE_VOLUME> 181.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM029823: 5beta-1,3,7(11)-Eudesmatrien-8-one
