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Showing structure for CHEM020995: Butylphenyl methylpropional
228987 -OEChem-10091915503D 35 35 0 1 0 0 0 0 0999 V2000 5.5682 0.0948 0.2161 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4184 -0.0460 0.2112 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9079 0.0455 -0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6834 -1.0854 1.3218 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1539 -0.4790 -1.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0521 1.2861 0.6724 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7871 0.2095 -0.5491 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2518 0.2988 -0.8148 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2512 -1.0855 -0.4779 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2851 1.2546 0.1227 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1409 -0.0027 0.4119 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1190 -1.0021 -0.7255 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0850 1.3378 -0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3126 -1.5017 0.6505 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4874 0.6753 0.2231 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7510 -1.1386 1.5656 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3734 -2.0953 1.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1448 -0.8267 2.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8537 -1.4769 -1.4132 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2386 -0.5099 -0.9183 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9566 0.2199 -1.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1276 1.1631 0.8519 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6177 1.6433 1.6136 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9500 2.0731 -0.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4703 1.3066 -1.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5219 -0.3669 -1.6462 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7498 -2.0376 -0.6225 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7794 2.1602 0.4502 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7054 0.4480 1.3129 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6528 -1.8881 -1.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5951 2.2868 0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7325 -2.0006 -0.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3581 -1.9779 0.8925 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9932 -1.6868 1.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4479 1.7731 0.1098 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 9 2 0 0 0 0 3 10 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 11 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 12 1 0 0 0 0 9 27 1 0 0 0 0 10 13 2 0 0 0 0 10 28 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 228987 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 18 7 16 9 10 20 13 3 6 5 14 4 19 15 17 8 11 2 12 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.57 10 -0.15 11 0.06 12 -0.15 13 -0.15 15 0.45 2 0.14 27 0.15 28 0.15 3 -0.14 30 0.15 31 0.15 35 0.06 7 -0.14 8 0.14 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 14 hydrophobe 4 2 4 5 6 hydrophobe 6 3 7 9 10 12 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 00037E7B00000001 > <PUBCHEM_MMFF94_ENERGY> 44.8287 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 10465860 250 18113336431330903493 11132069 177 17917716790189583773 11401426 45 18272086093813981149 12119455 92 16343703218591640388 12251169 10 18341612637712102052 124424 183 18113897182703875749 12670546 177 9006765476134798297 13214271 11 18343866615237671861 13288520 33 16081371877650291723 13675066 3 18334013891134969582 14252887 29 18340778078522445470 14289901 80 15267341846782659159 14943859 89 10663818581168022948 15209294 21 17561094557523216769 15375462 189 18409443709226796130 16945 1 18200888352244354807 17834072 33 16950573220024579446 19026448 4 16370727058355074613 19784866 170 18342183228043006348 1986462 14 11602544230084314681 200 152 18113892775592741343 20510252 161 18059860510898800536 20645477 70 18115856439220893510 21119208 17 10303814285226106762 22485316 2 16443339871294488674 22854114 59 17418376891422631612 23402539 116 17988917868769392693 23402655 69 10375883956353602402 23463225 33 18408325466719179972 23557571 272 15195574524146597841 23559900 14 18040151812579208376 26918003 58 17822006519152434232 2748010 2 17983593913567111997 296302 2 18343865498171647785 34934 24 18271806753636508933 42 15 18260267430347013362 5104073 3 18339079294191661250 > <PUBCHEM_SHAPE_MULTIPOLES> 302.82 9.75 1.39 1.01 6.5 0.01 -0.03 0.05 -1.96 -0.32 -0.18 -0.62 0.2 -0.28 > <PUBCHEM_SHAPE_SELFOVERLAP> 614.958 > <PUBCHEM_SHAPE_VOLUME> 177.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM020995: Butylphenyl methylpropional
