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Showing structure for CHEM029895: Marasmen-3-one
14433040 -OEChem-03242305423D 38 41 0 1 0 0 0 0 0999 V2000 1.9398 -1.4268 1.2161 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7555 -0.5636 -0.0993 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9241 -0.7382 -0.8212 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1537 -0.4961 -0.1038 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7354 0.7753 -0.2793 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4937 -0.2700 -0.7972 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2070 0.6290 0.2314 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5570 -1.7134 -0.7391 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6296 -0.8286 1.3215 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4632 -1.1979 -0.1029 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0267 2.0748 0.1974 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1293 1.0387 -0.4773 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9601 -1.9299 -0.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7924 -0.6755 -0.3378 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4591 2.1060 -0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5949 0.8225 -0.4604 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3598 0.5801 1.7597 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0562 1.8136 -0.2823 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8236 0.8947 -1.3736 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4794 -0.4133 -1.8835 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0273 -2.6302 -0.5932 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6267 -1.5619 -1.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7311 0.0573 1.9559 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0134 -1.5386 1.8471 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5503 -2.1691 -0.6005 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1888 2.2285 1.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4650 2.9377 -0.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9512 -2.2296 0.8571 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4448 -2.7359 -0.7572 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9984 2.9960 0.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0355 0.9704 -1.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1197 1.4404 0.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0248 1.5065 2.2358 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4121 0.4387 2.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8143 -0.2489 2.2132 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7234 2.7663 0.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0083 1.8912 -1.3746 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1127 1.6955 -0.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 10 1 0 0 0 0 2 16 1 0 0 0 0 3 14 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 19 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 20 1 0 0 0 0 7 14 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 13 1 0 0 0 0 8 21 1 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 25 1 0 0 0 0 11 15 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 14433040 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 13 7 6 12 4 11 2 9 10 3 5 8 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.56 10 0.56 11 0.14 12 -0.28 13 0.06 14 0.45 15 -0.29 16 0.42 2 -0.56 3 -0.57 30 0.15 6 0.14 7 0.06 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 3 7 17 18 hydrophobe 5 1 4 6 9 10 rings 5 2 6 10 12 16 rings 6 4 5 6 11 12 15 rings 6 4 5 7 8 13 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <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> 2 > <PUBCHEM_CONFORMER_ID> 00DC3B1000000001 > <PUBCHEM_MMFF94_ENERGY> 60.8532 > <PUBCHEM_FEATURE_SELFOVERLAP> 41.55 > <PUBCHEM_SHAPE_FINGERPRINT> 10863032 1 18342175553026190620 10967382 1 18411419492445042374 10980938 120 18335703827838211200 11132069 177 18412542081343640752 11578080 2 17607488472206440860 12382932 28 18342178843092465152 12423570 1 9628390060224064979 12491281 212 18270981105733566104 13140716 1 18339644421524786969 13172582 1 18341623572413929617 13221675 6 18410294752153119278 13538477 17 18337098077096466919 13581323 91 17489585675295075942 14144814 61 18412265042635526270 14993402 34 18413106151919503655 15196674 1 18411419505403966196 15309172 13 18269847440531172435 15375462 189 18261396615518767888 15442244 35 18338796706781587798 15536298 74 18271806873663562572 15775835 57 18334581221960463533 16752209 62 18272638053030572535 16945 1 18336275638040236316 18186145 218 18059587844947233188 19868273 325 18410855438711536077 200 152 17917706937829863101 20510252 161 18131354098542398737 21267235 1 18410864269396600206 21501502 16 18340211902568498052 22112679 90 18337373964531481842 2334 1 18411702097135438261 23402539 116 18270956848164401846 23419403 2 15683557635438780687 23463225 33 18410856529728070966 23557571 272 17415547981090815194 23559900 14 18201156556273384542 2748010 2 18411984632847771381 296302 2 14923944565523302670 335352 9 18122908633512120500 34934 24 18335698295841550436 353137 74 18196371648392234593 474 4 17822857627215605644 528886 8 18271807891217137020 63268167 104 18336267928505400689 6992083 37 18341905068770492141 7364860 26 18128812130638215632 74978 22 18411134757741069797 7832392 63 18411700963206095260 90525 40 18272373057426658279 9981440 41 17328015981185184272 > <PUBCHEM_SHAPE_MULTIPOLES> 352.82 5.52 2.16 1.09 0.18 0.38 0.43 0.05 -0.7 -0.27 -0.09 -0.3 -0.14 -0.55 > <PUBCHEM_SHAPE_SELFOVERLAP> 775.707 > <PUBCHEM_SHAPE_VOLUME> 189.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM029895: Marasmen-3-one
