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Showing structure for CHEM009429: 1-Bromohexadecane
8213 -OEChem-10091909513D 50 49 0 0 0 0 0 0 0999 V2000 -10.4867 -0.6063 0.0814 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.0121 -0.3885 -0.1055 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2914 0.4155 -0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2669 0.4855 -0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5840 -0.4055 -0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5353 -0.3698 -0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8504 0.4525 -0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7939 0.5008 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1089 -0.4184 -0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0602 -0.3577 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3734 0.4401 0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3533 0.4630 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6666 -0.3803 0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6542 -0.3439 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9670 0.4270 0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8977 0.5219 0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2187 -0.4359 0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0478 -1.0361 -0.9901 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0027 -1.0497 0.7699 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3003 1.0434 -1.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2914 1.1033 0.7244 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2900 1.1356 -0.9433 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2302 1.1370 0.8209 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5633 -1.0550 0.7937 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6141 -1.0648 -0.9663 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5592 -1.0357 -0.8857 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5188 -1.0060 0.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8812 1.0981 -0.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8218 1.1086 0.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7846 1.1504 0.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8011 1.1529 -0.8838 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1476 -1.0591 -0.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0689 -1.0791 0.8688 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0461 -1.0207 0.8801 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0647 -1.0035 -0.8806 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3997 1.1122 -0.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3358 1.0767 0.9564 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3442 1.1587 -0.8218 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3559 1.0821 0.9333 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6583 -1.0205 0.9840 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6684 -1.0564 -0.7721 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6416 -1.0795 0.7935 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6836 -0.9187 -0.9553 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9705 1.0885 -0.7972 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0014 1.0719 0.9631 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9209 1.0825 1.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9940 1.2122 -0.7487 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2671 -1.0879 0.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2349 -1.0644 -0.8535 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1144 0.1930 0.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 5 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 6 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 7 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 15 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 16 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 17 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 8213 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 17 45 23 44 33 3 15 37 52 2 31 10 36 12 63 32 34 47 60 40 54 55 29 13 25 19 35 48 4 18 59 49 5 39 43 9 24 11 21 46 62 8 57 26 7 42 56 27 51 61 64 28 6 20 22 58 50 53 16 14 41 38 30 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 2 1 -0.23 16 0.23 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 14 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 1 hydrophobe 1 17 hydrophobe > <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> 0000201500000001 > <PUBCHEM_MMFF94_ENERGY> -2.39 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.149 > <PUBCHEM_SHAPE_FINGERPRINT> 14123256 10 18410856555344828773 14251764 46 18410575088963333963 14251920 1 18410573980861791091 15510794 2 18411423907666797375 155225 1 12103556499629053818 21362267 2 17560220505841197368 232437 2 18408322189817583443 23521765 1 18341894090834064076 23581129 1 18409448089539582310 33684 2 18409166610515811211 67123 10 18410573993741385735 8209 1 18410855460133449548 > <PUBCHEM_SHAPE_MULTIPOLES> 355.79 41.16 0.82 0.63 1.58 0 0 3.7 1.99 0.24 0 0.08 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 620.982 > <PUBCHEM_SHAPE_VOLUME> 234.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM009429: 1-Bromohexadecane
