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Showing structure for CHEM018861: Laurixamine
65596 -OEChem-10091913433D 50 49 0 0 0 0 0 0 0999 V2000 5.0473 -0.2611 -0.0095 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8782 -0.6158 -0.0454 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4474 -0.4096 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1986 0.4752 0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7559 0.3879 0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1093 -0.3228 0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0452 -0.4382 0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3590 0.5612 0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3169 0.4109 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6355 -0.2858 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6030 -0.4220 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8749 0.4214 -0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8959 0.5705 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1219 -0.4477 -0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2450 0.5043 0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4359 -0.4446 -0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7578 0.3162 -0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4337 -1.0655 0.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4218 -1.0612 -0.8639 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2179 1.1394 -0.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2229 1.1184 0.9228 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7460 1.0874 0.8571 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7822 1.0034 -0.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1241 -0.9760 -0.8529 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1338 -0.9775 0.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0483 -1.1597 -0.7418 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0480 -1.0210 1.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3352 1.2245 -0.8524 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3621 1.1983 0.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2852 1.0314 -0.8901 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3399 1.0978 0.8688 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6554 -0.9722 0.8422 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6434 -0.9222 -0.9074 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6403 -1.0311 0.9102 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5692 -1.1207 -0.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9012 1.1487 0.7207 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8735 0.9882 -1.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9077 1.1934 0.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9093 1.2272 -0.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1672 -1.0000 0.9097 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0202 0.1732 -0.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1395 -1.1699 -0.8568 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2738 1.1575 -0.8737 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2720 1.1256 0.9092 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3760 -1.1132 0.8594 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3676 -1.0940 -0.8918 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8141 0.9748 -0.8825 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8348 0.9424 0.8866 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7528 -0.0953 0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8527 -1.2159 0.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 15 1 0 0 0 0 2 17 1 0 0 0 0 2 49 1 0 0 0 0 2 50 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 6 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 7 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 13 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 16 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 65596 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 18 34 5 68 52 87 51 13 37 38 89 70 27 19 32 62 85 95 56 24 82 72 66 55 26 92 44 77 74 20 4 93 41 10 81 60 54 90 100 29 17 40 11 45 86 48 101 21 96 75 47 31 3 73 98 71 22 30 23 84 15 67 97 78 102 39 79 65 83 12 43 69 14 28 64 49 16 8 35 63 50 99 6 80 88 91 36 9 53 58 94 57 33 7 2 42 61 25 59 76 46 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 7 1 -0.56 13 0.28 15 0.28 17 0.27 2 -0.99 49 0.36 50 0.36 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 14 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 14 hydrophobe 1 2 cation 1 2 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> 1 > <PUBCHEM_CONFORMER_ID> 0001003C00000001 > <PUBCHEM_MMFF94_ENERGY> -0.8493 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 14123256 10 18410855460128161797 14251764 46 18410855460133449543 14251920 1 18410855455838482251 15510794 2 18408046212346725459 22224240 67 14189573039754808876 232437 2 18410573994353542819 23521765 1 18341895194640659137 23581129 1 18409448089539575812 246663 6 18410576188469680480 28498 318 18410011018097366526 33684 2 18410855460128161795 67123 10 18410575093253013509 8209 1 18410575088958065697 > <PUBCHEM_SHAPE_MULTIPOLES> 339 37.77 0.8 0.61 1.6 0.02 0 -3.57 -0.82 0.03 0 -0.08 0 0.04 > <PUBCHEM_SHAPE_SELFOVERLAP> 604.784 > <PUBCHEM_SHAPE_VOLUME> 220.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM018861: Laurixamine
