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Showing structure for BMDB0064066 (Serylvaline)
7020158 -OEChem-11122215103D 30 29 0 1 0 0 0 0 0999 V2000 1.2574 -0.6102 -1.7012 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1813 1.9184 0.9468 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0180 2.2800 -0.2766 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.1140 1.4015 -0.4548 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0331 -0.1583 0.2188 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4196 -1.4254 -0.0834 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.1892 -1.2085 0.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2655 -0.0911 -0.4097 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4253 -0.4285 0.4073 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5547 -2.6004 0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6194 -0.9367 1.5721 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1976 -0.4152 -0.4892 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1002 0.9371 0.4815 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8536 1.3372 -0.3658 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1001 -1.2211 -0.4875 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1294 -0.2858 -1.4824 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1379 -0.7637 1.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0905 0.0393 1.2135 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2818 -3.3726 0.3025 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6933 -2.7062 0.6961 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2233 -2.8042 -0.9951 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3001 -1.7225 1.9187 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1486 0.0137 1.6796 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7612 -0.9242 2.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4698 1.2593 -0.4985 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9482 0.9157 1.1736 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2430 -1.4707 0.5318 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7521 -1.1972 -1.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0140 -2.3703 -0.1189 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4962 2.0315 0.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 13 1 0 0 0 0 2 30 1 0 0 0 0 3 14 1 0 0 0 0 4 14 2 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 5 18 1 0 0 0 0 6 9 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 8 14 1 0 0 0 0 8 16 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 17 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 M CHG 2 3 -1 6 1 M END > <PUBCHEM_COMPOUND_CID> 7020158 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 42 37 24 54 23 41 57 65 20 52 30 9 12 45 29 14 11 64 36 63 38 25 34 58 13 33 60 17 31 62 50 51 22 3 56 59 61 32 44 4 40 19 48 7 6 27 5 43 39 15 46 49 8 53 28 47 35 10 55 16 26 18 21 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.57 12 0.57 13 0.28 14 0.91 18 0.37 2 -0.68 27 0.45 28 0.45 29 0.45 3 -0.9 30 0.4 4 -0.9 5 -0.73 6 -0.85 8 0.19 9 0.56 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 cation 1 6 donor 3 3 4 14 anion 3 7 10 11 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 14 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <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> 006B1E7E00000001 > <PUBCHEM_MMFF94_ENERGY> 22.1952 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.803 > <PUBCHEM_SHAPE_FINGERPRINT> 124424 183 18268423538924719950 12500047 106 18261949652914705006 12696612 119 18267311004624033408 12716758 59 18335698308562701259 12932764 1 18340215166954743398 13693222 15 18339078310380542066 15219456 202 18341893000197272568 15375462 6 18340200924964372846 15775835 57 18042687204224115208 16945 1 18120935272117429892 17834072 14 18194387021636281775 18380122 1 18200037394263023910 19973954 147 18411414025263164104 20201158 50 18058725793281368932 20645464 45 18272939293103894231 20871998 184 18409173216376362375 21501502 16 18413101783990523916 21524375 3 17900817150673952093 23388829 49 17335616891818568031 23402539 116 18268975519457808229 23532345 11 17967809470219248153 23557571 272 18341621472132652468 2748010 2 18409730672813151317 305870 269 17614278866766243093 6333449 129 18409162204021848821 7364860 26 17329138071386807157 81228 2 18260272983871615451 8809292 202 18339079281264495506 > <PUBCHEM_SHAPE_MULTIPOLES> 254.67 5.2 2.31 1.09 2.4 0.2 0.04 -0.2 1.05 -0.97 -0.02 -0.1 -0.11 0.91 > <PUBCHEM_SHAPE_SELFOVERLAP> 487.959 > <PUBCHEM_SHAPE_VOLUME> 155.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0064066 (Serylvaline)
