PC-Compounds ::= { { id { id cid 11155794 }, 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, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83 }, element { p, c, c, c, c, c, c, c, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 2, 3, 14, 4, 5, 35, 6, 7, 36, 8, 37, 38, 9, 39, 40, 10, 41, 42, 11, 43, 44, 12, 45, 46, 12, 47, 48, 13, 49, 50, 13, 51, 52, 53, 54, 55, 56, 15, 16, 17, 18, 21, 57, 19, 20, 22, 58, 23, 25, 24, 26, 22, 59, 60, 29, 30, 61, 31, 32, 62, 27, 63, 27, 64, 28, 33, 34, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83 }, conformers { { x { { -12204, 10, -4 }, { -18373, 10, -4 }, { -2867, 10, -3 }, { -29845, 10, -4 }, { -22464, 10, -4 }, { -27542, 10, -4 }, { -35009, 10, -4 }, { -33998, 10, -4 }, { -32679, 10, -4 }, { -41284, 10, -4 }, { -45043, 10, -4 }, { -3157, 10, -3 }, { -51587, 10, -4 }, { -734, 10, -3 }, { 6004, 10, -4 }, { -17554, 10, -4 }, { 1707, 10, -3 }, { 9074, 10, -4 }, { 22057, 10, -4 }, { 22714, 10, -4 }, { -14484, 10, -4 }, { -1171, 10, -4 }, { 16288, 10, -4 }, { 17658, 10, -4 }, { 3269, 10, -3 }, { 33344, 10, -4 }, { 38332, 10, -4 }, { 49695, 10, -4 }, { 26534, 10, -4 }, { 1023, 10, -3 }, { 12045, 10, -4 }, { 28356, 10, -4 }, { 46206, 10, -4 }, { 62518, 10, -4 }, { -10362, 10, -4 }, { -35857, 10, -4 }, { -27405, 10, -4 }, { -38918, 10, -4 }, { -25566, 10, -4 }, { -13294, 10, -4 }, { -22447, 10, -4 }, { -21497, 10, -4 }, { -27536, 10, -4 }, { -40658, 10, -4 }, { -28533, 10, -4 }, { -44613, 10, -4 }, { -4279, 10, -3 }, { -31349, 10, -4 }, { -45191, 10, -4 }, { -40068, 10, -4 }, { -39858, 10, -4 }, { -52668, 10, -4 }, { -21564, 10, -4 }, { -38694, 10, -4 }, { -57075, 10, -4 }, { -58997, 10, -4 }, { -28137, 10, -4 }, { 19391, 10, -4 }, { -22452, 10, -4 }, { 1219, 10, -4 }, { 8036, 10, -4 }, { 933, 10, -3 }, { 36635, 10, -4 }, { 37717, 10, -4 }, { 52122, 10, -4 }, { 30743, 10, -4 }, { 21772, 10, -4 }, { 34836, 10, -4 }, { 3065, 10, -4 }, { 4969, 10, -4 }, { 17907, 10, -4 }, { 7883, 10, -4 }, { 4604, 10, -4 }, { 20034, 10, -4 }, { 36915, 10, -4 }, { 24118, 10, -4 }, { 32128, 10, -4 }, { 44385, 10, -4 }, { 37212, 10, -4 }, { 54402, 10, -4 }, { 6134, 10, -3 }, { 70883, 10, -4 }, { 65265, 10, -4 } }, y { { -69, 10, -4 }, { -1748, 10, -3 }, { 8385, 10, -4 }, { -18157, 10, -4 }, { -2366, 10, -3 }, { 23511, 10, -4 }, { 5051, 10, -4 }, { -32622, 10, -4 }, { -35005, 10, -4 }, { 30281, 10, -4 }, { 15595, 10, -4 }, { -42143, 10, -4 }, { 22957, 10, -4 }, { 4832, 10, -4 }, { 6335, 10, -4 }, { 7168, 10, -4 }, { 4067, 10, -4 }, { 10118, 10, -4 }, { 14598, 10, -4 }, { -8643, 10, -4 }, { 10952, 10, -4 }, { 12426, 10, -4 }, { 28367, 10, -4 }, { -20193, 10, -4 }, { 12418, 10, -4 }, { -10821, 10, -4 }, { -291, 10, -4 }, { -2621, 10, -4 }, { 38691, 10, -4 }, { 33037, 10, -4 }, { -31467, 10, -4 }, { -25813, 10, -4 }, { -12731, 10, -4 }, { -7075, 10, -4 }, { -23333, 10, -4 }, { 5218, 10, -4 }, { -14089, 10, -4 }, { -13309, 10, -4 }, { -1691, 10, -3 }, { -28118, 10, -4 }, { 26491, 10, -4 }, { 27758, 10, -4 }, { 3817, 10, -4 }, { -429, 10, -3 }, { -3641, 10, -3 }, { -32788, 10, -4 }, { -30874, 10, -4 }, { -42146, 10, -4 }, { 31076, 10, -4 }, { 40564, 10, -4 }, { 22873, 10, -4 }, { 10851, 10, -4 }, { -46557, 10, -4 }, { -50457, 10, -4 }, { 15758, 10, -4 }, { 30114, 10, -4 }, { 6593, 10, -4 }, { 11326, 10, -4 }, { 12824, 10, -4 }, { 15388, 10, -4 }, { 28833, 10, -4 }, { -17221, 10, -4 }, { 20562, 10, -4 }, { -20728, 10, -4 }, { 6822, 10, -4 }, { 3562, 10, -3 }, { 48459, 10, -4 }, { 4003, 10, -3 }, { 25745, 10, -4 }, { 42557, 10, -4 }, { 34551, 10, -4 }, { -27788, 10, -4 }, { -37378, 10, -4 }, { -38414, 10, -4 }, { -30035, 10, -4 }, { -33756, 10, -4 }, { -17966, 10, -4 }, { -22757, 10, -4 }, { -9605, 10, -4 }, { -13477, 10, -4 }, { -16872, 10, -4 }, { -777, 10, -3 }, { 124, 10, -4 } }, z { { -5221, 10, -4 }, { -2961, 10, -4 }, { -7143, 10, -4 }, { 7142, 10, -4 }, { -16447, 10, -4 }, { -512, 10, -3 }, { -20762, 10, -4 }, { 10012, 10, -4 }, { -15102, 10, -4 }, { -5352, 10, -4 }, { -25558, 10, -4 }, { -1709, 10, -4 }, { -13959, 10, -4 }, { 11648, 10, -4 }, { 15634, 10, -4 }, { 20929, 10, -4 }, { 651, 10, -3 }, { 28705, 10, -4 }, { -1159, 10, -4 }, { 5412, 10, -4 }, { 33999, 10, -4 }, { 37887, 10, -4 }, { -275, 10, -4 }, { 13455, 10, -4 }, { -9923, 10, -4 }, { -3353, 10, -4 }, { -11021, 10, -4 }, { -20395, 10, -4 }, { 4749, 10, -4 }, { -13628, 10, -4 }, { 4611, 10, -4 }, { 22982, 10, -4 }, { -3148, 10, -3 }, { -13112, 10, -4 }, { 1322, 10, -4 }, { 383, 10, -4 }, { 16909, 10, -4 }, { 3471, 10, -4 }, { -24355, 10, -4 }, { -20606, 10, -4 }, { 4083, 10, -4 }, { -13258, 10, -4 }, { -28692, 10, -4 }, { -19848, 10, -4 }, { 1874, 10, -3 }, { 12785, 10, -4 }, { -16137, 10, -4 }, { -23309, 10, -4 }, { 4866, 10, -4 }, { -897, 10, -3 }, { -3193, 10, -3 }, { -31841, 10, -4 }, { -802, 10, -4 }, { -1226, 10, -4 }, { -7756, 10, -4 }, { -17696, 10, -4 }, { 18743, 10, -4 }, { 31933, 10, -4 }, { 41139, 10, -4 }, { 48058, 10, -4 }, { 6889, 10, -4 }, { 19889, 10, -4 }, { -15944, 10, -4 }, { -4263, 10, -4 }, { -25457, 10, -4 }, { 14389, 10, -4 }, { 6132, 10, -4 }, { -2266, 10, -4 }, { -1752, 10, -3 }, { -12321, 10, -4 }, { -21294, 10, -4 }, { -4793, 10, -4 }, { 10051, 10, -4 }, { 1717, 10, -4 }, { 1761, 10, -3 }, { 29225, 10, -4 }, { 29637, 10, -4 }, { -27463, 10, -4 }, { -36902, 10, -4 }, { -38711, 10, -4 }, { -8358, 10, -4 }, { -2015, 10, -3 }, { -5322, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00AA395200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1174797, 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 { 35524, 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 { "10165383 225 15358272467464191941", "10190108 129 17824004383847706323", 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"57527585 103 17771381662435899855", "57527585 21 16880506909921269663", "7808743 9 15502957267061656876" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 70355, 10, -2 }, { 963, 10, -2 }, { 481, 10, -2 }, { 329, 10, -2 }, { 394, 10, -2 }, { 157, 10, -2 }, { -191, 10, -2 }, { 59, 10, -2 }, { 864, 10, -2 }, { -371, 10, -2 }, { 46, 10, -2 }, { 39, 10, -2 }, { -56, 10, -2 }, { 88, 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 { 14524, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4004, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 3, 2, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.35", "14 0.01", "16 -0.15", "18 -0.15", "19 -0.14", "2 0.17", "20 -0.14", "21 -0.15", "22 -0.15", "23 0.14", "24 0.14", "25 -0.15", "26 -0.15", "27 -0.14", "28 0.14", "3 0.17", "57 0.15", "58 0.15", "59 0.15", "60 0.15", "63 0.15", "64 0.15" } }, { 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 { 94, 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 { "7", "3 23 29 30 hydrophobe", "3 24 31 32 hydrophobe", "3 28 33 34 hydrophobe", "6 14 15 16 18 21 22 rings", "6 17 19 20 25 26 27 rings", "6 2 4 5 8 9 12 rings", "6 3 6 7 10 11 13 rings" } } }, count { heavy-atom 34, 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 1 } } }