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Showing structure for T3D1773: 2-Bromohexane
18805 -OEChem-10171906203D 20 19 0 1 0 0 0 0 0999 V2000 3.1478 0.9210 0.0922 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.2946 0.5767 0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9886 -0.1942 -0.2448 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5646 -0.1334 -0.3859 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2280 0.5593 0.2406 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7111 -1.5081 0.2516 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5015 -0.2212 -0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3427 0.7429 1.1736 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2440 1.5722 -0.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0511 -0.3555 -1.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9766 -1.1793 0.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5848 -0.2125 -1.4775 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1543 0.7436 1.3188 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2858 1.5366 -0.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9441 -2.2011 -0.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6796 -1.9574 0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6443 -1.4572 1.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3746 0.3373 0.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6214 -0.3988 -1.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4903 -1.1899 0.4667 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 5 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 18805 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 4 17 21 13 22 11 1 19 6 7 12 5 20 23 10 9 18 24 16 8 25 15 14 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 2 1 -0.23 4 0.23 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 hydrophobe 1 7 hydrophobe 3 1 4 6 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 7 > <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> 1 > <PUBCHEM_CONFORMER_ID> 0000497500000004 > <PUBCHEM_MMFF94_ENERGY> 1.3018 > <PUBCHEM_FEATURE_SELFOVERLAP> 16.17 > <PUBCHEM_SHAPE_FINGERPRINT> 11062470 55 16950279628481091245 12932764 1 18337680715295621349 14325111 11 18411419492756233077 14390081 3 18272370884088881656 15310529 11 18412540990258371861 170605 34 18272372001107166356 23235685 24 18334291011199542800 23552333 60 18271244928589875666 23552449 11 18115298961050091018 29004967 10 18040442074568506560 3248919 1 17095816455258901485 5460574 1 8430315731853672373 > <PUBCHEM_SHAPE_MULTIPOLES> 150 5.62 1.2 0.68 2.43 0.36 0 -0.87 0.17 -0.83 0.11 -0.08 0 -0.09 > <PUBCHEM_SHAPE_SELFOVERLAP> 247.247 > <PUBCHEM_SHAPE_VOLUME> 104.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D1773: 2-Bromohexane