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Showing structure for CHEM014627: 12-Aminododecanoic acid
69661 -OEChem-10201900093D 40 39 0 0 0 0 0 0 0999 V2000 -7.6063 -0.6275 -0.1031 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5915 1.4093 -0.0933 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6741 0.4509 -0.0471 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0735 0.2875 0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3849 -0.5022 0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2095 -0.5494 0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4866 0.2930 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6302 0.3862 0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7350 -0.5914 0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9386 -0.3969 -0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0114 0.2504 0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2250 0.4309 0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2579 -0.6303 -0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4944 -0.4002 -0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5225 0.1897 -0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0800 0.8977 1.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0444 0.9912 -0.7344 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3927 -1.0920 -0.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4211 -1.2165 0.8660 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2075 -1.2217 0.9565 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2046 -1.1858 -0.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6472 0.9356 1.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5711 1.1356 -0.7207 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4894 0.9621 -0.7681 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5010 0.9256 0.9966 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7068 -1.2377 -0.8117 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7416 -1.2470 0.9533 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9255 -0.9159 -1.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9703 -1.1788 0.6963 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0517 0.8878 0.9434 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9932 0.9230 -0.8155 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2503 0.9320 0.9988 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1914 1.2220 -0.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2203 -1.2655 -0.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3044 -1.2667 0.8809 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5430 -1.1835 0.6042 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4889 -0.8887 -1.1399 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5097 -0.1060 -0.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6515 1.1664 -0.7728 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4453 -0.1208 -0.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 40 1 0 0 0 0 2 15 2 0 0 0 0 3 14 1 0 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 8 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 9 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 10 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 11 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 69661 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 33 11 8 20 43 46 17 47 4 6 31 27 25 7 42 34 54 26 18 21 9 24 10 45 2 32 48 12 19 52 14 57 40 38 35 13 56 22 41 28 49 15 29 5 30 23 39 36 16 3 44 51 55 53 58 50 37 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 9 1 -0.65 13 0.06 14 0.27 15 0.66 2 -0.57 3 -0.99 38 0.36 39 0.36 40 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 11 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 3 1 2 15 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <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> 0001101D00000001 > <PUBCHEM_MMFF94_ENERGY> -1.8426 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.428 > <PUBCHEM_SHAPE_FINGERPRINT> 10066227 49 17489315123064310774 10968037 39 18273495672194988147 11315181 36 17847065505930799227 12091667 2 18411419519080009299 13533116 47 17168413884179233322 13964095 4 18342457036777354689 14123256 10 17346600772350903786 14251764 18 17967248685235234080 14251764 46 15213018254815187163 14729087 3 18335699421260151605 17834076 25 18410012139004644387 18006028 8 16272208587365571128 20621476 8 18333731295646639406 21315763 28 18410574002632241069 22224240 67 16081088199508293810 23402539 116 18343578556355619399 23521765 1 18342176669991929170 246663 6 10303815393422725040 28498 318 18201721726603624182 33684 2 18408040710740973827 42788 4 18410573989451693201 57583515 80 18335141994581568347 59567204 34 18200877267399040201 67123 10 18410575110506846198 8209 1 18410855464428410342 > <PUBCHEM_SHAPE_MULTIPOLES> 291.97 26.29 0.89 0.61 11.36 0.09 0 2.08 -1.54 -0.67 -0.01 0.05 -0.01 0.08 > <PUBCHEM_SHAPE_SELFOVERLAP> 529.852 > <PUBCHEM_SHAPE_VOLUME> 186.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM014627: 12-Aminododecanoic acid
