PC-Compounds ::= { { id { id cid 56143236 }, 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 }, element { cl, s, s, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 3, 3, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 18, 4, 5, 9, 16, 6, 7, 21, 26, 25, 11, 12, 22, 25, 51, 13, 32, 33, 14, 34, 35, 15, 36, 37, 15, 38, 39, 40, 41, 17, 18, 19, 42, 23, 24, 25, 21, 22, 43, 44, 45, 46, 47, 48, 24, 49, 50, 27, 28, 29, 52, 30, 53, 31, 54, 31, 55, 56 }, order { single, double, double, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { -50441, 10, -4 }, { -25875, 10, -4 }, { 4793, 10, -3 }, { -31303, 10, -4 }, { -13049, 10, -4 }, { 59122, 10, -4 }, { 46351, 10, -4 }, { 2007, 10, -4 }, { -3757, 10, -3 }, { 6336, 10, -4 }, { -42912, 10, -4 }, { -34063, 10, -4 }, { -55441, 10, -4 }, { -46461, 10, -4 }, { -5265, 10, -3 }, { -2539, 10, -3 }, { -1392, 10, -3 }, { -36027, 10, -4 }, { -13086, 10, -4 }, { 30932, 10, -4 }, { 33098, 10, -4 }, { 18305, 10, -4 }, { -35193, 10, -4 }, { -23722, 10, -4 }, { -1134, 10, -4 }, { 4854, 10, -3 }, { 42579, 10, -4 }, { 54988, 10, -4 }, { 43064, 10, -4 }, { 55474, 10, -4 }, { 49511, 10, -4 }, { -35248, 10, -4 }, { -45561, 10, -4 }, { -30417, 10, -4 }, { -26186, 10, -4 }, { -63328, 10, -4 }, { -59184, 10, -4 }, { -43843, 10, -4 }, { -53876, 10, -4 }, { -45829, 10, -4 }, { -61951, 10, -4 }, { -5554, 10, -4 }, { 39537, 10, -4 }, { 30386, 10, -4 }, { 33939, 10, -4 }, { 24855, 10, -4 }, { 18771, 10, -4 }, { 17421, 10, -4 }, { -43397, 10, -4 }, { -23291, 10, -4 }, { 3109, 10, -4 }, { 3744, 10, -3 }, { 59637, 10, -4 }, { 38405, 10, -4 }, { 60479, 10, -4 }, { 49882, 10, -4 } }, y { { 7089, 10, -4 }, { -11973, 10, -4 }, { 7321, 10, -4 }, { -15032, 10, -4 }, { -17206, 10, -4 }, { 11378, 10, -4 }, { 1285, 10, -3 }, { 42871, 10, -4 }, { -15787, 10, -4 }, { 23258, 10, -4 }, { -29715, 10, -4 }, { -11647, 10, -4 }, { -30726, 10, -4 }, { -12409, 10, -4 }, { -26356, 10, -4 }, { 5591, 10, -4 }, { 11328, 10, -4 }, { 13695, 10, -4 }, { 2517, 10, -3 }, { 25072, 10, -4 }, { 10204, 10, -4 }, { 27857, 10, -4 }, { 27537, 10, -4 }, { 33274, 10, -4 }, { 31162, 10, -4 }, { -10262, 10, -4 }, { -16387, 10, -4 }, { -1801, 10, -3 }, { -30259, 10, -4 }, { -31882, 10, -4 }, { -38006, 10, -4 }, { -36744, 10, -4 }, { -32299, 10, -4 }, { -1364, 10, -4 }, { -18192, 10, -4 }, { -2438, 10, -3 }, { -41023, 10, -4 }, { -9748, 10, -4 }, { -5093, 10, -4 }, { -33507, 10, -4 }, { -26428, 10, -4 }, { 499, 10, -3 }, { 29237, 10, -4 }, { 30351, 10, -4 }, { 4815, 10, -4 }, { 5932, 10, -4 }, { 22797, 10, -4 }, { 38614, 10, -4 }, { 33995, 10, -4 }, { 44074, 10, -4 }, { 13979, 10, -4 }, { -10554, 10, -4 }, { -13448, 10, -4 }, { -35031, 10, -4 }, { -37918, 10, -4 }, { -48807, 10, -4 } }, z { { -19701, 10, -4 }, { -10577, 10, -4 }, { -363, 10, -4 }, { -23633, 10, -4 }, { -6407, 10, -4 }, { 7964, 10, -4 }, { -13703, 10, -4 }, { 1051, 10, -4 }, { 1359, 10, -4 }, { 12639, 10, -4 }, { 823, 10, -4 }, { 15266, 10, -4 }, { 9462, 10, -4 }, { 24115, 10, -4 }, { 23816, 10, -4 }, { -8897, 10, -4 }, { -3414, 10, -4 }, { -12864, 10, -4 }, { -1898, 10, -4 }, { 11237, 10, -4 }, { 8767, 10, -4 }, { 19309, 10, -4 }, { -11351, 10, -4 }, { -5868, 10, -4 }, { 3829, 10, -4 }, { -2111, 10, -4 }, { -13135, 10, -4 }, { 753, 10, -3 }, { -14517, 10, -4 }, { 6148, 10, -4 }, { -4875, 10, -4 }, { 4287, 10, -4 }, { -9482, 10, -4 }, { 15604, 10, -4 }, { 19179, 10, -4 }, { 5229, 10, -4 }, { 9384, 10, -4 }, { 34416, 10, -4 }, { 20665, 10, -4 }, { 28575, 10, -4 }, { 29606, 10, -4 }, { -666, 10, -4 }, { 16608, 10, -4 }, { 1635, 10, -4 }, { 18259, 10, -4 }, { 2969, 10, -4 }, { 29011, 10, -4 }, { 21176, 10, -4 }, { -14381, 10, -4 }, { -473, 10, -3 }, { 15157, 10, -4 }, { -20723, 10, -4 }, { 16223, 10, -4 }, { -23089, 10, -4 }, { 13663, 10, -4 }, { -5946, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "0358AD8400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 469585, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 45709, 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 { "10169797 241 18130788941862354574", "10764073 3 18198928941325890145", "10928967 22 18129664226532607806", "11285246 1 18044388132213170754", "117089 54 18408612460893065466", "11991303 11 17895470307607515981", "12422481 6 17774176616588267355", "1361 87 18125734391808323614", "15392192 29 17913220754527226542", "15721738 202 17823432646121736556", "17627616 140 17328581722466180502", "17909252 39 18412542150263753656", "19315092 285 15909910821399791037", "20721686 56 18341884161365781910", "20775530 9 18342740732574203428", "21315759 227 18336257943445032758", "21458453 9 17700659954395441642", "23559900 14 18339060662402725061", "23572383 38 18057025918967906908", "25269216 80 16950860183542512155", "3044373 233 18409460184658592794", "3383291 50 18127958725311165695", "3737641 26 18342183297184541320", "437795 139 17531796975443680466", "437795 150 17910979958663205302", "4394409 98 17179098740319599620", "4435113 14 18187939437858268843", "463206 1 18125157131113503624", "513202 73 18333739031025041243", "56633871 153 18124878117158392979", "6422251 121 18334577940495336307", "6695519 79 17557118899714062400", "7918774 8 17896892143244476243", "9981440 41 18052819140109607775" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 60823, 10, -2 }, { 1561, 10, -2 }, { 567, 10, -2 }, { 205, 10, -2 }, { 1165, 10, -2 }, { 63, 10, -2 }, { 35, 10, -2 }, { -1423, 10, -2 }, { 99, 10, -2 }, { 2, 10, -1 }, { 92, 10, -2 }, { -234, 10, -2 }, { -57, 10, -2 }, { 446, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1242177, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3508, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 31, 52, 65, 43, 85, 81, 11, 62, 58, 25, 37, 19, 49, 66, 39, 89, 8, 23, 88, 90, 15, 36, 12, 83, 75, 7, 20, 92, 59, 73, 57, 78, 91, 79, 56, 70, 9, 35, 63, 76, 53, 82, 22, 74, 17, 40, 42, 14, 77, 47, 29, 87, 67, 44, 10, 34, 51, 68, 26, 18, 38, 69, 13, 71, 72, 84, 46, 5, 21, 86, 48, 27, 30, 54, 41, 55, 2, 28, 61, 80, 94, 95, 4, 32, 33, 45, 64, 60, 3, 6, 50, 93, 24, 16 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "36", "1 -0.18", "10 -0.73", "11 0.36", "12 0.36", "16 -0.01", "17 -0.15", "18 0.18", "19 0.09", "2 1.45", "21 0.11", "22 0.3", "23 -0.15", "24 -0.15", "25 0.54", "26 -0.01", "27 -0.15", "28 -0.15", "29 -0.15", "3 1.2", "30 -0.15", "31 -0.15", "4 -0.65", "42 0.15", "49 0.15", "5 -0.65", "50 0.15", "51 0.37", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "6 -0.65", "7 -0.65", "8 -0.57", "9 -0.85" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 102, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "9", "1 10 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "6 16 17 18 19 23 24 rings", "6 26 27 28 29 30 31 rings", "6 9 11 12 13 14 15 rings" } } }, count { heavy-atom 31, 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 } } }