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Showing structure for CHEM010184: 2-Aminoethane dodecanoate
8899 -OEChem-10091910023D 46 45 0 0 0 0 0 0 0999 V2000 4.3596 1.5391 -0.4477 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4882 -1.6545 -0.7100 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4679 -0.1637 0.6814 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9721 -0.3524 0.2883 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2238 0.3533 -0.2372 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7023 0.4083 -0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5273 -0.3627 0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5478 -0.2785 0.4525 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8168 0.3116 -0.3503 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8194 0.4626 0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0852 -0.4196 0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0688 -0.2418 0.5612 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3713 0.2522 -0.3921 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6369 -0.4275 0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3465 0.4935 0.1963 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8159 0.3172 0.4811 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4217 -0.2370 -0.7955 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9299 -1.3720 -0.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0323 -0.4367 1.3801 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2570 1.3756 0.1594 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1618 0.4396 -1.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7553 1.4347 0.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6350 0.4737 -1.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4938 -1.3832 -0.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5724 -0.4629 1.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4891 -0.3257 1.5467 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5901 -1.3115 0.0859 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8433 1.3412 0.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7997 0.3755 -1.4452 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 1.4910 0.4184 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8686 0.5324 -1.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0572 -1.4528 -0.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1008 -0.4735 1.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1268 -1.2565 0.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0225 -0.3228 1.6539 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3818 1.2984 -0.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3819 0.2632 -1.4884 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6798 -1.4678 -0.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5228 0.0914 -0.2711 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6784 -0.4191 1.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3487 -1.0314 1.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8089 1.4115 0.4534 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3946 -0.0104 1.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8167 0.0289 -1.6685 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4358 0.1504 -0.9338 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8844 -1.9718 -1.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 17 1 0 0 0 0 2 46 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 3 41 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 7 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 8 1 0 0 0 0 6 22 1 0 0 0 0 6 23 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 26 1 0 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 15 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 16 17 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 8899 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 81 122 91 127 14 90 64 38 79 126 7 19 41 25 56 17 39 8 3 136 50 107 104 62 78 118 70 132 31 63 138 82 13 133 100 137 72 73 52 112 67 125 119 103 92 135 120 4 16 77 99 9 74 69 57 130 108 84 109 87 60 27 59 121 131 83 20 134 86 76 2 106 110 11 42 40 10 26 124 58 6 35 96 102 43 48 29 44 24 117 23 66 47 65 5 32 28 95 22 51 123 98 68 71 105 94 88 113 53 80 116 12 15 21 54 114 89 85 18 128 36 33 45 93 101 97 115 111 75 49 46 129 37 30 55 34 61 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 9 1 -0.57 12 0.06 15 0.57 16 0.3 17 0.28 2 -0.68 3 -0.73 41 0.37 46 0.4 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 13 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 14 hydrophobe 1 2 acceptor 1 2 donor 1 3 donor > <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> 2 > <PUBCHEM_CONFORMER_ID> 000022C300000001 > <PUBCHEM_MMFF94_ENERGY> 0.796 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.374 > <PUBCHEM_SHAPE_FINGERPRINT> 10066227 49 18059579036054381238 11315181 36 12901549032144698589 11638347 137 16773801381030915470 12091667 2 17894909634302453593 13073987 5 11239736153284078530 14123256 10 17749106690591366841 14251764 18 17022900138513570217 14251764 46 18410855468718096392 14428016 248 15068627063424394879 155225 1 12973895823542554550 16120349 18 10665236964053256030 17834076 25 18131631192636617049 20621476 8 18410854348169501695 21095086 128 18202281412255397407 21315763 28 18202845461541241337 22224240 67 8862941675715098969 232437 2 18272088315008554663 23521765 1 18342174475553739377 246663 6 18410857654867012547 28498 318 18343301452838009879 33532 11 18130787837327948062 33684 2 17894628153965269385 4325135 7 18260546727944071207 5283156 175 17704073984178208098 59682541 35 12324247165750699013 8209 1 16732980929966150953 > <PUBCHEM_SHAPE_MULTIPOLES> 333.13 30.91 0.94 0.77 25.98 0.03 -0.02 4.52 -3.76 -1.19 -0.13 -0.65 0.05 0.6 > <PUBCHEM_SHAPE_SELFOVERLAP> 605.952 > <PUBCHEM_SHAPE_VOLUME> 212.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM010184: 2-Aminoethane dodecanoate
