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Showing structure for FDB009343 (Dodecyl propionate)
80354 -OEChem-09042104243D 47 46 0 0 0 0 0 0 0999 V2000 5.2471 -0.4647 -0.0175 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6476 1.3687 0.0165 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2490 -0.4582 0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5408 0.3662 0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9822 0.4005 0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8467 -0.4331 0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3089 -0.4243 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1007 0.4421 0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5767 0.4337 0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4037 -0.3641 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8353 -0.4396 -0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6580 0.5054 -0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1132 0.3905 -0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9227 -0.3377 -0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4680 0.1588 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5611 -0.8839 -0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9458 -0.2603 -0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2480 -1.1138 0.8962 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2376 -1.1107 -0.8647 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5551 0.9816 -0.8978 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5156 1.0657 0.8562 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9885 1.0645 -0.8415 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9923 1.0446 0.9197 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8656 -1.1548 -0.7403 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8608 -1.0152 1.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3094 -1.0781 -0.8561 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3207 -1.0789 0.9052 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0570 1.0613 -0.8887 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1087 1.1298 0.8703 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5659 1.0968 -0.8578 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5937 1.0711 0.9075 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4528 -0.9718 0.9140 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3852 -1.0638 -0.8431 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8294 -1.0765 -0.9128 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8419 -1.1259 0.8367 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6458 1.0715 -1.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6686 1.2336 0.7244 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1397 1.0112 0.9002 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1404 1.0442 -0.8834 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9785 -0.8884 0.9157 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8080 0.3016 -0.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9560 -1.0598 -0.8507 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4509 -1.5150 0.8662 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4375 -1.5007 -0.9182 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0866 0.3755 -0.9088 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1021 0.3597 0.8605 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7145 -1.0390 -0.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 15 1 0 0 0 0 2 15 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 6 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 7 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 80354 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 70 24 37 27 72 6 76 50 10 49 62 71 7 54 33 42 65 66 79 25 52 58 31 3 34 73 53 46 36 9 39 44 5 8 77 55 17 32 51 75 78 67 57 18 28 15 74 59 2 61 29 22 14 60 64 43 68 56 35 16 63 19 21 38 48 69 26 40 30 47 45 13 41 23 11 12 4 20 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 5 1 -0.43 13 0.28 15 0.66 16 0.06 2 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 13 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 14 hydrophobe 1 17 hydrophobe 1 2 acceptor > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <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> 1 > <PUBCHEM_CONFORMER_ID> 000139E200000001 > <PUBCHEM_MMFF94_ENERGY> 0.2381 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 11315181 36 18201723973082308875 14123256 10 18410855455833194499 14251764 18 17346884438114337547 14251764 46 16559031588617820342 15510794 2 18259990375092753851 16120349 18 18409165549527631124 18006028 8 17632577149993054065 20621476 8 18040714762237211119 21150785 3 17418375792322460479 21315763 28 18412826880308813232 22224240 67 17240482520246009771 232437 2 18410856564583915143 23521765 1 18341894090834051079 23581129 1 18409449184756255783 246663 6 18410576179879745895 28498 318 18410573964082933118 33684 2 18410855455838475755 4325135 7 18342175561552750423 5283156 175 17989489606637111126 67123 10 18410856572529966221 8209 1 18410575084663078914 > <PUBCHEM_SHAPE_MULTIPOLES> 338.11 34.97 0.88 0.61 15.47 0.07 0 -1.57 0.66 -0.61 0 0.07 -0.01 0.05 > <PUBCHEM_SHAPE_SELFOVERLAP> 612.687 > <PUBCHEM_SHAPE_VOLUME> 216.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB009343 (Dodecyl propionate)
