PC-Compounds ::= { { id { id cid 45527907 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, element { o, o, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 10, 11, 12, 13, 13, 13, 14, 14, 15, 15, 15, 15, 16, 17, 17, 18, 19, 20, 20, 20, 21, 21, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 28 }, aid2 { 9, 13, 10, 14, 7, 11, 23, 28, 22, 20, 22, 41, 16, 11, 12, 17, 10, 12, 18, 19, 29, 14, 30, 31, 32, 33, 16, 22, 34, 35, 19, 18, 36, 37, 38, 21, 39, 40, 23, 24, 25, 26, 42, 27, 43, 27, 44, 45, 46, 47, 48 }, order { single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, conformers { { x { { 50558, 10, -4 }, { 72017, 10, -4 }, { 19126, 10, -4 }, { -61596, 10, -4 }, { -19957, 10, -4 }, { -3721, 10, -3 }, { 6003, 10, -4 }, { 33711, 10, -4 }, { 48857, 10, -4 }, { 59231, 10, -4 }, { 20534, 10, -4 }, { 36125, 10, -4 }, { 62695, 10, -4 }, { 74188, 10, -4 }, { -14371, 10, -4 }, { -106, 10, -4 }, { 44006, 10, -4 }, { 56774, 10, -4 }, { 8574, 10, -4 }, { -48016, 10, -4 }, { -50718, 10, -4 }, { -23924, 10, -4 }, { -57385, 10, -4 }, { -46481, 10, -4 }, { -59816, 10, -4 }, { -48912, 10, -4 }, { -55579, 10, -4 }, { -68329, 10, -4 }, { 28221, 10, -4 }, { 61258, 10, -4 }, { 64591, 10, -4 }, { 75356, 10, -4 }, { 83571, 10, -4 }, { -17022, 10, -4 }, { -16366, 10, -4 }, { 42475, 10, -4 }, { 64759, 10, -4 }, { 6354, 10, -4 }, { -45608, 10, -4 }, { -56933, 10, -4 }, { -39512, 10, -4 }, { -41262, 10, -4 }, { -64927, 10, -4 }, { -4561, 10, -3 }, { -57464, 10, -4 }, { -61785, 10, -4 }, { -77721, 10, -4 }, { -70958, 10, -4 } }, y { { 24092, 10, -4 }, { 819, 10, -3 }, { -25932, 10, -4 }, { 428, 10, -4 }, { -12744, 10, -4 }, { -16095, 10, -4 }, { -30049, 10, -4 }, { -7474, 10, -4 }, { 11128, 10, -4 }, { 3457, 10, -4 }, { -13174, 10, -4 }, { 5614, 10, -4 }, { 29733, 10, -4 }, { 2003, 10, -3 }, { -20389, 10, -4 }, { -19563, 10, -4 }, { -15041, 10, -4 }, { -9582, 10, -4 }, { -865, 10, -3 }, { -12287, 10, -4 }, { 2474, 10, -4 }, { -15992, 10, -4 }, { 815, 10, -3 }, { 10529, 10, -4 }, { 21882, 10, -4 }, { 24262, 10, -4 }, { 29939, 10, -4 }, { 7064, 10, -4 }, { 11711, 10, -4 }, { 32255, 10, -4 }, { 39005, 10, -4 }, { 1718, 10, -3 }, { 24535, 10, -4 }, { -30669, 10, -4 }, { -14126, 10, -4 }, { -25251, 10, -4 }, { -15572, 10, -4 }, { 1039, 10, -4 }, { -15487, 10, -4 }, { -17896, 10, -4 }, { -18782, 10, -4 }, { 6259, 10, -4 }, { 26992, 10, -4 }, { 30536, 10, -4 }, { 40634, 10, -4 }, { 14243, 10, -4 }, { 11602, 10, -4 }, { -581, 10, -4 } }, z { { 7232, 10, -4 }, { -3613, 10, -4 }, { -259, 10, -3 }, { 14336, 10, -4 }, { -13787, 10, -4 }, { 1381, 10, -4 }, { -613, 10, -4 }, { 408, 10, -4 }, { 3131, 10, -4 }, { -2228, 10, -4 }, { 1829, 10, -4 }, { 4592, 10, -4 }, { 2191, 10, -4 }, { 411, 10, -3 }, { 8496, 10, -4 }, { 4973, 10, -4 }, { -5196, 10, -4 }, { -6536, 10, -4 }, { 6744, 10, -4 }, { -741, 10, -3 }, { -6927, 10, -4 }, { -2625, 10, -4 }, { 3929, 10, -4 }, { -17497, 10, -4 }, { 4218, 10, -4 }, { -1721, 10, -3 }, { -6352, 10, -4 }, { 25015, 10, -4 }, { 8906, 10, -4 }, { -8388, 10, -4 }, { 7688, 10, -4 }, { 14639, 10, -4 }, { 728, 10, -4 }, { 11281, 10, -4 }, { 17285, 10, -4 }, { -86, 10, -2 }, { -10831, 10, -4 }, { 10974, 10, -4 }, { -17617, 10, -4 }, { -4387, 10, -4 }, { 10904, 10, -4 }, { -2602, 10, -3 }, { 12303, 10, -4 }, { -25437, 10, -4 }, { -614, 10, -3 }, { 30076, 10, -4 }, { 2167, 10, -3 }, { 32402, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.05.05" }, value sval "02B6B36300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 748604, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 50791, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10 15 18040154011602405579", "10369192 42 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18337941355365042452", "2838139 119 18410004429681149926", "312425 54 10809613780066872263", "3418910 222 17535760915996983007", "3610482 184 16415203313659422411", "392239 28 14707216504621129303", "437815 12 10159695798198818015", "5104073 3 17603578595556377811", "5718773 13 9223229641609446500", "59682541 35 18113911468213541123", "636775 72 18265890440455414704", "636775 8 8646229086176689168", "6697151 62 17249464203406980987", "8863177 126 9295291655648562086" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53692, 10, -2 }, { 2288, 10, -2 }, { 343, 10, -2 }, { 137, 10, -2 }, { 667, 10, -2 }, { 92, 10, -2 }, { 27, 10, -2 }, { 1893, 10, -2 }, { 246, 10, -2 }, { 56, 10, -2 }, { -25, 10, -2 }, { -315, 10, -2 }, { 4, 10, -1 }, { 157, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1171497, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2906, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.05.05" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 80, 84, 27, 3, 81, 8, 54, 68, 48, 16, 20, 75, 44, 22, 49, 37, 53, 76, 91, 66, 45, 90, 21, 28, 23, 50, 77, 61, 85, 17, 59, 56, 7, 58, 64, 46, 96, 83, 2, 39, 69, 41, 47, 36, 6, 40, 62, 87, 63, 51, 78, 18, 88, 34, 29, 72, 43, 35, 15, 93, 74, 52, 12, 25, 26, 82, 95, 38, 19, 71, 67, 70, 13, 9, 5, 14, 31, 92, 11, 89, 33, 4, 94, 57, 73, 30, 24, 60, 86, 10, 55, 42, 65, 32, 79 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.36", "10 0.08", "11 0.09", "12 -0.15", "13 0.28", "14 0.28", "15 0.24", "16 0.11", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.44", "21 -0.14", "22 0.57", "23 0.08", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.28", "29 0.15", "3 -0.02", "36 0.15", "37 0.15", "38 0.15", "4 -0.36", "41 0.37", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 -0.57", "6 -0.73", "7 -0.41", "8 0.05", "9 0.08" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 78, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "10", "1 1 acceptor", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 acceptor", "5 3 7 11 16 19 rings", "6 1 2 9 10 13 14 rings", "6 21 23 24 25 26 27 rings", "6 8 9 10 12 17 18 rings" } } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }