PC-Compounds ::= { { id { id cid 66761413 }, 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 }, element { cl, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 22, 23, 23, 24, 24, 25, 25, 25, 27, 27, 28, 28, 29, 29 }, aid2 { 30, 21, 26, 7, 8, 11, 15, 21, 49, 19, 23, 26, 15, 16, 31, 9, 32, 33, 10, 34, 35, 12, 36, 37, 14, 17, 13, 38, 39, 14, 40, 41, 18, 42, 43, 44, 45, 46, 20, 47, 22, 48, 21, 50, 51, 22, 52, 53, 24, 27, 25, 28, 26, 54, 55, 29, 56, 30, 57, 30, 58 }, order { single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 7, above 4, top 15, bottom 16, below 31, parity any, type tetrahedral } }, 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 }, conformers { { x { { -4377, 10, -3 }, { -12199, 10, -4 }, { -41801, 10, -4 }, { 29891, 10, -4 }, { 6265, 10, -4 }, { -2804, 10, -3 }, { 20981, 10, -4 }, { 44255, 10, -4 }, { 53149, 10, -4 }, { 50547, 10, -4 }, { 25365, 10, -4 }, { 41707, 10, -4 }, { 26926, 10, -4 }, { 23995, 10, -4 }, { 16489, 10, -4 }, { 27887, 10, -4 }, { 22408, 10, -4 }, { 19867, 10, -4 }, { -15704, 10, -4 }, { 18234, 10, -4 }, { -7352, 10, -4 }, { 16987, 10, -4 }, { -29979, 10, -4 }, { -43136, 10, -4 }, { -50554, 10, -4 }, { -39921, 10, -4 }, { -20897, 10, -4 }, { -47636, 10, -4 }, { -25352, 10, -4 }, { -3861, 10, -3 }, { 11906, 10, -4 }, { 46825, 10, -4 }, { 47147, 10, -4 }, { 63523, 10, -4 }, { 52565, 10, -4 }, { 60256, 10, -4 }, { 46502, 10, -4 }, { 42275, 10, -4 }, { 45901, 10, -4 }, { 23228, 10, -4 }, { 21173, 10, -4 }, { 12534, 10, -4 }, { 2489, 10, -3 }, { 36078, 10, -4 }, { 31554, 10, -4 }, { 20649, 10, -4 }, { 23468, 10, -4 }, { 18837, 10, -4 }, { 9195, 10, -4 }, { -17845, 10, -4 }, { -10405, 10, -4 }, { 16016, 10, -4 }, { 13768, 10, -4 }, { -53897, 10, -4 }, { -58837, 10, -4 }, { -1064, 10, -3 }, { -57895, 10, -4 }, { -18377, 10, -4 } }, y { { -41115, 10, -4 }, { 26657, 10, -4 }, { 32738, 10, -4 }, { 5374, 10, -4 }, { 228, 10, -2 }, { 13512, 10, -4 }, { 13695, 10, -4 }, { 6874, 10, -4 }, { 912, 10, -4 }, { 6561, 10, -4 }, { -7611, 10, -4 }, { -223, 10, -3 }, { -2754, 10, -4 }, { -11981, 10, -4 }, { 25848, 10, -4 }, { 17507, 10, -4 }, { -16604, 10, -4 }, { -25155, 10, -4 }, { 1917, 10, -3 }, { -29631, 10, -4 }, { 23456, 10, -4 }, { -3391, 10, -3 }, { -78, 10, -4 }, { -2074, 10, -4 }, { 10902, 10, -4 }, { 20777, 10, -4 }, { -10495, 10, -4 }, { -14636, 10, -4 }, { -23227, 10, -4 }, { -25282, 10, -4 }, { 8154, 10, -4 }, { 17523, 10, -4 }, { 222, 10, -3 }, { 3286, 10, -4 }, { -10035, 10, -4 }, { 7419, 10, -4 }, { 16738, 10, -4 }, { 194, 10, -3 }, { -1235, 10, -3 }, { 7325, 10, -4 }, { -622, 10, -3 }, { 33555, 10, -4 }, { 30272, 10, -4 }, { 24644, 10, -4 }, { 8783, 10, -4 }, { 22483, 10, -4 }, { -13554, 10, -4 }, { -28666, 10, -4 }, { 2051, 10, -3 }, { 28166, 10, -4 }, { 12065, 10, -4 }, { -36441, 10, -4 }, { -44058, 10, -4 }, { 13793, 10, -4 }, { 10632, 10, -4 }, { -9029, 10, -4 }, { -16093, 10, -4 }, { -31561, 10, -4 } }, z { { -7567, 10, -4 }, { -11031, 10, -4 }, { 6652, 10, -4 }, { -7213, 10, -4 }, { 2566, 10, -4 }, { 707, 10, -3 }, { -15211, 10, -4 }, { -9619, 10, -4 }, { 1341, 10, -4 }, { 15331, 10, -4 }, { -459, 10, -3 }, { 24266, 10, -4 }, { 20376, 10, -4 }, { 8761, 10, -4 }, { -7086, 10, -4 }, { -28262, 10, -4 }, { -14996, 10, -4 }, { 11358, 10, -4 }, { 1167, 10, -3 }, { -12266, 10, -4 }, { -206, 10, -4 }, { 904, 10, -4 }, { 4002, 10, -4 }, { -159, 10, -4 }, { 98, 10, -4 }, { 4987, 10, -4 }, { 4692, 10, -4 }, { -378, 10, -3 }, { 1057, 10, -4 }, { -3145, 10, -4 }, { -18016, 10, -4 }, { -10158, 10, -4 }, { -19125, 10, -4 }, { -1374, 10, -4 }, { 1389, 10, -4 }, { 20388, 10, -4 }, { 14787, 10, -4 }, { 34407, 10, -4 }, { 24872, 10, -4 }, { 18404, 10, -4 }, { 29065, 10, -4 }, { -13806, 10, -4 }, { -1611, 10, -4 }, { -26935, 10, -4 }, { -3377, 10, -3 }, { -34837, 10, -4 }, { -2538, 10, -3 }, { 21598, 10, -4 }, { 11999, 10, -4 }, { 1755, 10, -3 }, { 18086, 10, -4 }, { -2043, 10, -3 }, { 3048, 10, -4 }, { -9899, 10, -4 }, { 7223, 10, -4 }, { 7868, 10, -4 }, { -701, 10, -3 }, { 1512, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03FAB2C500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 957099, 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 { 35609, 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 { "10616163 171 18412553132273433495", "11118852 30 18409729547842819536", "11513181 2 18059296457418756095", "12422481 6 18265037051943905994", "12553582 1 18408329873582777689", "12633257 1 17822006514731230054", "12788726 201 18264210390946308219", "13617811 41 18410287000792698025", "14040221 299 17769927992401530030", "14081887 123 18270956852127319728", "14117953 113 17472981701618089253", "15001296 14 18191022507001063717", "16114785 44 14967826397038250696", "17980427 23 18113330934342509600", "18681886 176 18338240466052665380", "19026451 147 18120642789361826395", "20511986 3 18114732806740096677", "20715895 44 17898838068562347493", "20764821 26 17904490953967016931", "21315764 371 18273497888066011944", "21421861 104 17896045355892556648", "22393880 68 18340220690024334253", "23557571 272 18273495675820270179", "23559900 14 18127702530047716303", "3052486 1 18411978104977464242", "339767 52 18411131446437465589", "439807 62 17677329571483999307", "463206 1 18335148621653133665", "5309563 4 17762066832344991859", "5895379 119 18410859849758863794", "6442390 28 18201993344577701250", "6823239 73 18060148647459288908" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59257, 10, -2 }, { 1132, 10, -2 }, { 442, 10, -2 }, { 182, 10, -2 }, { 397, 10, -2 }, { 162, 10, -2 }, { -18, 10, -2 }, { 92, 10, -2 }, { 133, 10, -2 }, { 413, 10, -2 }, { -87, 10, -2 }, { -283, 10, -2 }, { -36, 10, -2 }, { -184, 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 { 1257148, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3318, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 92, 151, 78, 10, 40, 79, 76, 90, 100, 47, 44, 99, 112, 34, 8, 95, 80, 150, 50, 19, 22, 81, 54, 28, 36, 131, 111, 87, 60, 157, 13, 88, 57, 153, 42, 82, 106, 6, 146, 32, 39, 115, 160, 97, 69, 109, 96, 14, 161, 38, 12, 121, 137, 125, 141, 136, 130, 24, 133, 154, 103, 129, 101, 86, 91, 20, 75, 152, 114, 43, 139, 83, 110, 156, 85, 71, 127, 116, 140, 98, 149, 107, 16, 158, 9, 148, 31, 134, 144, 30, 124, 122, 11, 108, 162, 27, 72, 126, 37, 132, 93, 68, 84, 145, 163, 4, 94, 18, 15, 118, 77, 55, 74, 56, 138, 104, 102, 25, 147, 59, 63, 62, 33, 164, 46, 35, 113, 65, 143, 3, 17, 117, 26, 105, 66, 7, 128, 41, 159, 53, 142, 61, 51, 155, 48, 5, 2, 58, 119, 89, 52, 67, 120, 70, 21, 135, 64, 123, 23, 73, 45, 49, 29 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.18", "11 0.1", "13 0.14", "14 -0.14", "15 0.3", "17 -0.15", "18 -0.15", "19 0.36", "2 -0.57", "20 -0.15", "21 0.57", "22 -0.15", "23 0.12", "24 -0.14", "25 0.2", "26 0.57", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.18", "4 -0.84", "47 0.15", "48 0.15", "49 0.37", "5 -0.73", "52 0.15", "53 0.15", "56 0.15", "57 0.15", "58 0.15", "6 -0.48", "7 0.37", "8 0.37" } }, { 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 { 76, 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", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 donor", "5 6 23 24 25 26 rings", "6 11 14 17 18 20 22 rings", "6 23 24 27 28 29 30 rings" } } }, count { heavy-atom 30, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }