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Showing structure for CHEM028228: 6alpha-Hydroxyisomedicarpin
44257486 -OEChem-03242309063D 35 38 0 1 0 0 0 0 0999 V2000 0.8889 -0.3137 -1.7162 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6400 1.3602 1.4916 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7333 2.6699 -1.0144 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7467 -0.9401 0.9496 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4392 -2.7091 0.4838 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0267 1.6593 -0.2995 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1482 0.8636 -1.2866 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9916 0.5985 0.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2091 2.2917 0.8194 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1695 0.4260 -0.6927 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8688 -0.4776 -0.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4811 0.6841 0.6474 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9383 0.5832 1.1055 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0933 -0.2774 -1.4795 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6755 -1.5952 -0.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6727 0.2118 1.2028 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7586 -0.5412 1.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6291 -1.6230 0.3444 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2933 -0.7306 -0.9302 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5801 -0.4907 0.4117 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6306 -1.6495 0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0603 1.4610 -2.1839 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8703 2.7369 1.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4026 3.1221 0.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0525 1.4223 1.7831 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0817 3.3031 -1.3608 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8761 -0.4840 -2.5248 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5669 -2.4261 -1.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8989 0.3997 2.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5045 -0.5649 2.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9530 -1.2684 -1.6025 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0370 -2.5617 1.2367 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5069 -1.9320 0.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1779 -2.5781 -0.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9888 -1.0140 -0.7345 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 11 1 0 0 0 0 2 9 1 0 0 0 0 2 12 1 0 0 0 0 3 6 1 0 0 0 0 3 26 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 18 1 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 22 1 0 0 0 0 8 11 2 0 0 0 0 8 13 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 13 25 1 0 0 0 0 14 19 2 0 0 0 0 14 27 1 0 0 0 0 15 18 2 0 0 0 0 15 28 1 0 0 0 0 16 20 2 0 0 0 0 16 29 1 0 0 0 0 17 18 1 0 0 0 0 17 30 1 0 0 0 0 19 20 1 0 0 0 0 19 31 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 44257486 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 29 1 -0.36 10 -0.14 11 0.08 12 0.08 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.36 20 0.08 21 0.28 25 0.15 26 0.4 27 0.15 28 0.15 29 0.15 3 -0.68 30 0.15 31 0.15 32 0.45 4 -0.36 5 -0.53 6 0.42 7 0.42 8 -0.14 9 0.28 > <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 1 5 donor 5 1 6 7 8 11 rings 6 10 12 14 16 19 20 rings 6 2 6 7 9 10 12 rings 6 8 11 13 15 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <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> 3 > <PUBCHEM_CONFORMER_ID> 02A350CE00000001 > <PUBCHEM_MMFF94_ENERGY> 78.6429 > <PUBCHEM_FEATURE_SELFOVERLAP> 51.14 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 8790880770494736683 10948715 1 9943514224387245104 11578080 2 18334848394718048404 11796584 16 17822002130065597387 12251169 10 17203605965148889202 12363563 72 18113901520320339706 12553582 1 18131351920682736988 12633257 1 15841539782407171507 12824470 246 18115019684869704802 12892183 10 17846492591653218754 13533116 47 18337394967438660435 13544653 18 18339913849081152934 14178342 30 17914911841558783219 14251764 30 17986405403771364214 14341114 328 16128367207586590410 15061688 2 10951757586780649918 15210252 30 9871752398814659102 15342168 16 10519981565355208275 15375462 189 18131068285390320969 15422964 175 18340489941603169966 15475509 35 18125723641742909579 16752209 62 14924208444525306527 16945 1 18341604975358889228 17349148 13 17274815879267639157 1813 80 18338527348076242804 18186145 218 8430309199482663272 193927 3 18187653483109342219 19784866 240 18260833674477371995 19862831 5 13045943503740460063 20361792 2 18188214204206650444 20559304 39 17845666944214849741 20645477 70 18041276681519898019 20775530 9 17389377121816900474 20871999 31 14851889114521243639 21033648 29 14548751586028038683 21069387 34 18259991478576913435 21421861 104 18271825530879995489 21475661 188 12823290200114313731 21756936 100 14834685164336460186 23227448 37 10879405340901364243 23557571 272 16805875303486697381 23559900 14 15068913013456321470 2748010 2 17129606552299510853 2838139 119 10447927243713497579 3060560 45 11819263477597617585 3286 77 18186522128931208423 394222 165 17699296769312070649 4028521 119 7853559228081452634 4072396 5 17489878129062672339 427121 178 14692579835474966119 463206 1 17385435501575008771 5262128 65 15792026561979161335 53917941 68 8069155840780793206 57724786 102 12463272714755268498 76465 3 18334575715786126723 7970288 3 18336547110065560434 90316 7 17845939528583020889 > <PUBCHEM_SHAPE_MULTIPOLES> 402.82 8.53 2.22 1.47 6.82 0.22 0.16 -7.16 -2.67 -1.82 -0.1 0.06 0.18 -0.36 > <PUBCHEM_SHAPE_SELFOVERLAP> 910.141 > <PUBCHEM_SHAPE_VOLUME> 210.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM028228: 6alpha-Hydroxyisomedicarpin
