PC-Compounds ::= { { id { id cid 55975050 }, 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 }, element { s, o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 11, 12, 12, 12, 14, 14, 14, 15, 15, 16, 18, 19, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 13, 23, 10, 25, 15, 19, 16, 20, 17, 25, 13, 24, 9, 10, 30, 31, 13, 32, 33, 34, 35, 14, 17, 36, 37, 17, 18, 21, 25, 38, 39, 16, 18, 22, 40, 20, 41, 42, 43, 44, 22, 45, 46, 24, 26, 27, 28, 47, 29, 48, 29, 49, 50 }, order { single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, double, 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 }, conformers { { x { { -18192, 10, -4 }, { 36964, 10, -4 }, { -4736, 10, -4 }, { -25936, 10, -4 }, { 31072, 10, -4 }, { 45409, 10, -4 }, { -9268, 10, -4 }, { 1745, 10, -3 }, { 8362, 10, -4 }, { 31562, 10, -4 }, { 37579, 10, -4 }, { 13612, 10, -4 }, { -5729, 10, -4 }, { 48802, 10, -4 }, { -2507, 10, -4 }, { -12794, 10, -4 }, { 27382, 10, -4 }, { 1072, 10, -3 }, { -18516, 10, -4 }, { -27335, 10, -4 }, { 3309, 10, -4 }, { -9908, 10, -4 }, { -29577, 10, -4 }, { -22919, 10, -4 }, { 43696, 10, -4 }, { -43403, 10, -4 }, { -30387, 10, -4 }, { -50558, 10, -4 }, { -44155, 10, -4 }, { 17789, 10, -4 }, { 13375, 10, -4 }, { 12179, 10, -4 }, { 8286, 10, -4 }, { 31399, 10, -4 }, { 37904, 10, -4 }, { 41953, 10, -4 }, { 32287, 10, -4 }, { 55987, 10, -4 }, { 54318, 10, -4 }, { 18601, 10, -4 }, { -19966, 10, -4 }, { -20765, 10, -4 }, { -37852, 10, -4 }, { -24801, 10, -4 }, { 538, 10, -3 }, { -17866, 10, -4 }, { -48468, 10, -4 }, { -25484, 10, -4 }, { -61269, 10, -4 }, { -49883, 10, -4 } }, y { { 9841, 10, -4 }, { 14085, 10, -4 }, { -39024, 10, -4 }, { -2737, 10, -3 }, { -7561, 10, -4 }, { 2068, 10, -3 }, { 24641, 10, -4 }, { 27617, 10, -4 }, { 17343, 10, -4 }, { 27186, 10, -4 }, { -12351, 10, -4 }, { -15788, 10, -4 }, { 18049, 10, -4 }, { -2005, 10, -4 }, { -29484, 10, -4 }, { -23754, 10, -4 }, { -11678, 10, -4 }, { -2561, 10, -3 }, { -39685, 10, -4 }, { -39702, 10, -4 }, { -9873, 10, -4 }, { -13835, 10, -4 }, { 15439, 10, -4 }, { 23239, 10, -4 }, { 12237, 10, -4 }, { 13093, 10, -4 }, { 28883, 10, -4 }, { 18795, 10, -4 }, { 2659, 10, -3 }, { 25641, 10, -4 }, { 37713, 10, -4 }, { 7204, 10, -4 }, { 19119, 10, -4 }, { 29039, 10, -4 }, { 34926, 10, -4 }, { -224, 10, -2 }, { -11065, 10, -4 }, { -3372, 10, -4 }, { -3236, 10, -4 }, { -30392, 10, -4 }, { -489, 10, -2 }, { -31185, 10, -4 }, { -40725, 10, -4 }, { -47954, 10, -4 }, { -2127, 10, -4 }, { -9214, 10, -4 }, { 7011, 10, -4 }, { 34986, 10, -4 }, { 17102, 10, -4 }, { 30941, 10, -4 } }, z { { -18043, 10, -4 }, { -11937, 10, -4 }, { -12475, 10, -4 }, { 32, 10, -2 }, { 22162, 10, -4 }, { 8494, 10, -4 }, { 1103, 10, -4 }, { -8252, 10, -4 }, { -1498, 10, -3 }, { -13943, 10, -4 }, { -58, 10, -3 }, { 8744, 10, -4 }, { -9682, 10, -4 }, { 323, 10, -4 }, { -2895, 10, -4 }, { 4624, 10, -4 }, { 10972, 10, -4 }, { -731, 10, -4 }, { -16242, 10, -4 }, { -3907, 10, -4 }, { 16061, 10, -4 }, { 13999, 10, -4 }, { -6365, 10, -4 }, { 3137, 10, -4 }, { -19, 10, -3 }, { -5662, 10, -4 }, { 13706, 10, -4 }, { 4897, 10, -4 }, { 14465, 10, -4 }, { 2536, 10, -4 }, { -9578, 10, -4 }, { -13332, 10, -4 }, { -25807, 10, -4 }, { -24737, 10, -4 }, { -947, 10, -3 }, { -463, 10, -4 }, { -10088, 10, -4 }, { -7835, 10, -4 }, { 9715, 10, -4 }, { -6488, 10, -4 }, { -21966, 10, -4 }, { -22803, 10, -4 }, { -6756, 10, -4 }, { 2863, 10, -4 }, { 234, 10, -2 }, { 19777, 10, -4 }, { -13094, 10, -4 }, { 21237, 10, -4 }, { 5627, 10, -4 }, { 22609, 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 "03561C8A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 630904, 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 { 45788, 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 { "10675989 125 17325769674470860837", "10816530 23 18059291076024861948", "10871710 139 18118411863083340102", "1100329 8 18335139795479503156", "11112662 9 18340205172375727687", "11115154 58 17766540719478559391", "11513181 2 18201722825372064807", "12156800 1 17906985694062615097", "12422481 6 17972633036884804193", "12788726 201 17760661655867158612", "1361 2 18337393717217892817", "14117953 113 17758657976213501493", "14681490 219 17689435309683465599", "14840074 17 18041288664315526701", "15297060 5 18202286870493997898", "15664445 248 17542219065684934701", "15968369 153 18196094567436138715", "17138139 8 17983542425899945319", "20737093 15 18049123798272816741", "20739085 24 17833834871785949363", "21197605 99 18116172098147612715", "244849 19 17346024689136480850", "3027735 51 17829333831932973220", "338550 245 18114188595765872380", "38695281 34 18337390427315454061", "394071 54 17832435190002064233", "469060 322 16588298423285610879", "6287921 2 17981326681877844475", "653340 110 18124871511298264296" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56633, 10, -2 }, { 872, 10, -2 }, { 563, 10, -2 }, { 171, 10, -2 }, { 162, 10, -2 }, { 49, 10, -1 }, { -9, 10, -2 }, { -704, 10, -2 }, { -182, 10, -2 }, { -285, 10, -2 }, { 163, 10, -2 }, { -9, 10, -2 }, { -9, 10, -2 }, { -211, 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 { 1210874, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3145, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 6, 10, 53, 56, 43, 66, 59, 40, 37, 3, 4, 48, 36, 70, 62, 31, 67, 58, 22, 45, 71, 17, 50, 12, 33, 61, 30, 13, 7, 51, 5, 2, 27, 54, 9, 26, 65, 32, 57, 19, 34, 68, 41, 25, 42, 11, 64, 28, 52, 24, 21, 49, 8, 72, 29, 55, 47, 44, 63, 20, 38, 35, 18, 14, 16, 69, 73, 23, 46, 60, 15, 39 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.08", "10 0.28", "11 0.06", "12 0.09", "13 0.2", "14 0.06", "15 0.08", "16 0.08", "17 0.42", "18 -0.15", "19 0.28", "2 -0.43", "20 0.28", "21 -0.15", "22 -0.15", "23 0.04", "24 0.23", "25 0.66", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.36", "4 -0.36", "40 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "6 -0.57", "7 -0.57", "9 0.18" } }, { 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 { 98, 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 { "9", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "5 1 7 13 23 24 rings", "6 12 15 16 18 21 22 rings", "6 23 24 26 27 28 29 rings", "6 3 4 15 16 19 20 rings" } } }, count { heavy-atom 29, 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 4 } } }