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Showing structure for CHEM029898: 15-Hydroxymarasmen-3-one
14433056 -OEChem-03242310363D 39 42 0 1 0 0 0 0 0999 V2000 -1.9046 1.5417 1.0203 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7019 0.5526 -0.2275 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7990 -0.2309 2.0721 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9892 0.7461 -0.8348 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1123 0.5036 -0.1951 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7865 -0.7624 -0.3817 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4337 0.2764 -0.9290 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2436 -0.6212 0.1692 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6090 1.7196 -0.8346 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6315 0.8883 1.2150 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4244 1.2141 -0.2777 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0835 -2.0985 -0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0727 -1.0359 -0.6417 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0057 1.9387 -0.2722 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8433 0.6835 -0.3862 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4032 -2.1189 -0.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5372 -0.8197 -0.6323 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1044 -1.8069 -0.3219 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3554 -0.5700 1.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9120 -0.8354 -1.4771 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3820 0.4213 -2.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0241 2.6386 -0.7061 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6948 1.5597 -1.9183 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0267 1.5993 1.7216 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5409 2.1506 -0.8326 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2598 -2.3466 1.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5226 -2.9136 -0.5956 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9817 2.2519 0.7753 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4989 2.7377 -0.8375 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9427 -3.0199 0.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9667 -0.9348 -1.6321 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0703 -1.4620 0.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1549 -1.6879 -0.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7623 -2.7582 0.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0807 -1.8879 -1.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4061 -0.4922 2.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8542 0.2984 2.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9481 -1.4688 2.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7567 0.0966 2.9863 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 11 1 0 0 0 0 2 17 1 0 0 0 0 3 10 1 0 0 0 0 3 39 1 0 0 0 0 4 15 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 20 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 7 21 1 0 0 0 0 8 15 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 14 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 16 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 14433056 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 4 8 7 11 13 14 12 1 15 3 2 16 10 6 5 9 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.56 10 0.56 11 0.56 12 0.14 13 -0.28 14 0.06 15 0.45 16 -0.29 17 0.42 2 -0.56 3 -0.68 30 0.15 39 0.4 4 -0.57 7 0.14 8 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 3 8 18 19 hydrophobe 5 1 5 7 10 11 rings 5 2 7 11 13 17 rings 6 5 6 7 12 13 16 rings 6 5 6 8 9 14 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <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> 2 > <PUBCHEM_CONFORMER_ID> 00DC3B2000000004 > <PUBCHEM_MMFF94_ENERGY> 63.2984 > <PUBCHEM_FEATURE_SELFOVERLAP> 51.679 > <PUBCHEM_SHAPE_FINGERPRINT> 10863032 1 18411699902296269791 10948715 1 18113337539347933557 10967382 1 18410009965772330910 11132069 177 18340475682253490830 11578080 2 17842238580928749481 12423570 1 7984837420460849385 12491281 212 18335426763455491809 12592029 89 18189052002234262451 13024252 1 14562807793984765701 13140716 1 18338514114991996058 13172582 1 18335970978851121810 13221675 6 18334856147080282462 13538477 17 18337382841991479630 14144814 61 18409445890548046932 144361 1 18336546130912087266 14993402 34 18409167696979091572 15001771 113 18268152139482213412 15309172 13 18336837415398936002 15536298 74 18343018887461871558 15775835 57 18186802491268776892 16752209 62 18273207599884747495 16945 1 18130211744404867887 1813 80 17170099345627532578 18186145 218 18040709234661806455 200 152 18202002165844220614 20510252 161 18201439207269248577 21267235 1 18411144627507838134 21501502 16 18337102487980114903 2334 1 18410572881556073742 23419403 2 16470574924517003836 23463225 33 18336821983750493558 23557571 272 17202186611591472150 23559900 14 18060132155180452712 2748010 2 16897079436438441598 296302 2 16081088207771226012 474 4 17387133272361771340 528886 8 18409160030404426269 63268167 104 18407761426097396372 7364860 26 18342452690560737980 74978 22 18411141350637195052 9981440 41 17326333728711256336 > <PUBCHEM_SHAPE_MULTIPOLES> 367.53 5.34 2.12 1.25 0.34 0.35 -0.66 0.02 0.99 0.27 0.22 0.14 -0.09 -0.54 > <PUBCHEM_SHAPE_SELFOVERLAP> 808.582 > <PUBCHEM_SHAPE_VOLUME> 194.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM029898: 15-Hydroxymarasmen-3-one
