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Showing structure for CHEM020361: 12-Bromo-1-dodecanol
137895 -OEChem-03112019243D 39 38 0 0 0 0 0 0 0999 V2000 -8.6025 0.5375 -0.0762 Br 0 0 0 0 0 0 0 0 0 0 0 0 8.2191 -0.3036 -0.0063 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6958 -0.4478 0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6154 0.3463 0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9398 0.4411 -0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8983 -0.4928 0.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2519 -0.3503 -0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1737 0.3525 0.1052 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5351 0.4869 -0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4572 -0.4816 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8103 -0.3538 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7653 0.3149 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0589 0.5180 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9983 -0.5673 -0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7438 -1.0747 0.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6923 -1.1274 -0.8096 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6353 1.0060 -0.8118 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6184 1.0018 0.9453 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8887 1.0718 -0.9121 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9452 1.1175 0.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8860 -1.1627 0.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9089 -1.1306 -0.8206 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2528 -1.0042 -0.9198 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2745 -1.0123 0.8368 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1612 1.0552 -0.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1867 0.9561 1.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5327 1.1447 0.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5305 1.1379 -0.9292 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4144 -1.1128 -0.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4798 -1.1655 0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8153 -1.0311 0.8200 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8411 -0.9984 -0.9301 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8231 0.9316 0.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7384 1.0124 -0.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0997 1.1741 -0.8805 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0737 1.1346 0.8994 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0186 -1.1332 -1.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0804 -1.2548 0.7464 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9888 0.2901 0.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 13 1 0 0 0 0 2 39 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 6 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 7 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 8 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 9 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 137895 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 47 21 4 55 20 66 71 6 46 8 9 22 10 42 61 45 35 62 3 2 26 43 70 48 52 53 58 32 11 67 51 18 50 39 16 15 28 17 74 27 38 30 13 73 24 12 33 5 31 59 49 64 40 19 14 44 23 54 63 36 29 56 25 57 37 41 34 65 69 7 68 72 60 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 5 1 -0.23 13 0.28 14 0.23 2 -0.68 39 0.4 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 11 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 hydrophobe 1 2 acceptor 1 2 donor > <PUBCHEM_HEAVY_ATOM_COUNT> 14 > <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> 00021AA700000001 > <PUBCHEM_MMFF94_ENERGY> 1.3103 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 11315181 36 17846784031581751531 12091667 2 18334295375571961899 13533116 47 16950551156782991648 14123256 10 18411418410113231621 14251764 18 18411138021784372089 14251764 46 18410575084668399158 17834076 25 18410575093253020002 18006028 8 17275385408541453649 20621476 8 18113616772483513087 22224240 67 13262398877364495145 23521765 1 18341895194640646151 28498 318 18411981338829329902 33684 2 18410855455833200995 42788 4 18411138043581013681 4325135 7 18342457041146272733 59567204 34 18342176606507417257 8209 1 18410856563945319380 > <PUBCHEM_SHAPE_MULTIPOLES> 288.19 27.55 0.81 0.62 1.27 0.01 0 1.89 0.9 0.27 0 0.15 0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 499.08 > <PUBCHEM_SHAPE_VOLUME> 192 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM020361: 12-Bromo-1-dodecanol
