PC-Compounds ::= { { id { id cid 3342391 }, 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 { s, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 18, 19, 20, 21, 21, 22, 22, 23, 23, 23, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31 }, aid2 { 18, 25, 12, 17, 20, 8, 11, 12, 14, 17, 44, 15, 20, 23, 9, 32, 33, 10, 34, 35, 12, 36, 37, 13, 38, 39, 14, 40, 41, 42, 43, 18, 19, 17, 19, 21, 24, 45, 22, 24, 46, 25, 26, 28, 47, 48, 49, 27, 29, 50, 30, 51, 31, 52, 30, 53, 54, 55, 56 }, order { single, single, double, double, 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, single, double, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, double, single, 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 { { -41379, 10, -4 }, { 33757, 10, -4 }, { 15673, 10, -4 }, { -31246, 10, -4 }, { 49558, 10, -4 }, { 24538, 10, -4 }, { -17521, 10, -4 }, { 63948, 10, -4 }, { 68332, 10, -4 }, { 57537, 10, -4 }, { 41083, 10, -4 }, { 45203, 10, -4 }, { 42376, 10, -4 }, { 38346, 10, -4 }, { -15188, 10, -4 }, { 636, 10, -4 }, { 13958, 10, -4 }, { -24952, 10, -4 }, { -2334, 10, -4 }, { -29329, 10, -4 }, { -9132, 10, -4 }, { -39953, 10, -4 }, { -6266, 10, -4 }, { -21844, 10, -4 }, { -46546, 10, -4 }, { -44069, 10, -4 }, { -57181, 10, -4 }, { -2232, 10, -4 }, { -54613, 10, -4 }, { -6118, 10, -3 }, { 10021, 10, -4 }, { 67285, 10, -4 }, { 67502, 10, -4 }, { 6831, 10, -3 }, { 78368, 10, -4 }, { 59758, 10, -4 }, { 56074, 10, -4 }, { 30687, 10, -4 }, { 43992, 10, -4 }, { 36024, 10, -4 }, { 52625, 10, -4 }, { 44513, 10, -4 }, { 39879, 10, -4 }, { 22835, 10, -4 }, { 5199, 10, -4 }, { -7054, 10, -4 }, { 1852, 10, -4 }, { -9194, 10, -4 }, { -29301, 10, -4 }, { -3914, 10, -3 }, { -62424, 10, -4 }, { -97, 10, -2 }, { -57744, 10, -4 }, { -69415, 10, -4 }, { 17896, 10, -4 }, { 1235, 10, -3 } }, y { { -7032, 10, -4 }, { 20897, 10, -4 }, { -37453, 10, -4 }, { 30265, 10, -4 }, { 6245, 10, -4 }, { -16818, 10, -4 }, { 11687, 10, -4 }, { 5133, 10, -4 }, { 13093, 10, -4 }, { 23746, 10, -4 }, { -23, 10, -2 }, { 17011, 10, -4 }, { -17046, 10, -4 }, { -20108, 10, -4 }, { -2506, 10, -4 }, { -21075, 10, -4 }, { -25817, 10, -4 }, { -1177, 10, -3 }, { -745, 10, -3 }, { 18106, 10, -4 }, { -30094, 10, -4 }, { 10608, 10, -4 }, { 20344, 10, -4 }, { -25466, 10, -4 }, { -314, 10, -4 }, { 15563, 10, -4 }, { -6291, 10, -4 }, { 17384, 10, -4 }, { 9508, 10, -4 }, { -14, 10, -2 }, { 13351, 10, -4 }, { -5245, 10, -4 }, { 9633, 10, -4 }, { 6638, 10, -4 }, { 17302, 10, -4 }, { 32572, 10, -4 }, { 26632, 10, -4 }, { 1023, 10, -4 }, { -882, 10, -4 }, { -22858, 10, -4 }, { -20546, 10, -4 }, { -14506, 10, -4 }, { -30768, 10, -4 }, { -7617, 10, -4 }, { -663, 10, -4 }, { -40734, 10, -4 }, { 19343, 10, -4 }, { 30892, 10, -4 }, { -32695, 10, -4 }, { 24151, 10, -4 }, { -14852, 10, -4 }, { 18741, 10, -4 }, { 13341, 10, -4 }, { -6108, 10, -4 }, { 11938, 10, -4 }, { 11414, 10, -4 } }, z { { -15741, 10, -4 }, { 1008, 10, -4 }, { 3393, 10, -4 }, { -2448, 10, -4 }, { 10486, 10, -4 }, { -2376, 10, -4 }, { -5765, 10, -4 }, { 10865, 10, -4 }, { -1264, 10, -4 }, { -2749, 10, -4 }, { 18514, 10, -4 }, { 2796, 10, -4 }, { 14751, 10, -4 }, { 342, 10, -4 }, { -6348, 10, -4 }, { -406, 10, -3 }, { -654, 10, -4 }, { -10516, 10, -4 }, { -3325, 10, -4 }, { -1542, 10, -4 }, { -8022, 10, -4 }, { 551, 10, -3 }, { -9446, 10, -4 }, { -11298, 10, -4 }, { -169, 10, -4 }, { 17965, 10, -4 }, { 6715, 10, -4 }, { -23507, 10, -4 }, { 24787, 10, -4 }, { 19153, 10, -4 }, { -27057, 10, -4 }, { 10239, 10, -4 }, { 20192, 10, -4 }, { -10138, 10, -4 }, { -195, 10, -4 }, { 3329, 10, -4 }, { -13185, 10, -4 }, { 17577, 10, -4 }, { 28984, 10, -4 }, { 21555, 10, -4 }, { 16395, 10, -4 }, { -676, 10, -3 }, { -1666, 10, -4 }, { -628, 10, -3 }, { 541, 10, -4 }, { -8751, 10, -4 }, { -217, 10, -3 }, { -9005, 10, -4 }, { -14549, 10, -4 }, { 22457, 10, -4 }, { 253, 10, -3 }, { -31294, 10, -4 }, { 34454, 10, -4 }, { 24443, 10, -4 }, { -19753, 10, -4 }, { -3747, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0033003700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 940866, 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 { 45689, 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 { "10674148 151 18059584616171407508", "11115154 58 17341218805601643551", "11578080 2 18127128577148380793", "12390115 104 17917713508750478899", "12422481 6 18261672567336464141", "12633257 1 18341044216107963532", "12925494 130 18052535474383344121", "13583140 156 17316179351569083610", "13782708 43 14852430049358393576", "14114211 80 18269559502267160110", "14251751 18 14201116825246124000", "14341114 328 18060415802719544632", "1454969 45 18341325678458072671", "14747281 78 14907915850976008539", "14784336 7 17696738232093290663", "14790565 3 18342457045230165418", "14840074 17 18113616828629448060", "15163728 17 16486983860309935519", "15297060 5 18340772654411020538", "15840311 113 18128830659717643097", "16126227 98 18270121352666924968", "18393751 57 18409731746983042507", "19377110 9 18412263947798745403", "21458453 9 18262807392216873969", "21623110 236 18411407406618035655", "3680242 22 18410285888095020602", "392239 28 18270396088211869315", "50009960 94 17244732270876002683", "5104073 3 18189056391342757505", "9982175 49 17825673515143979236" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60926, 10, -2 }, { 1534, 10, -2 }, { 354, 10, -2 }, { 203, 10, -2 }, { 1106, 10, -2 }, { 166, 10, -2 }, { 5, 10, -2 }, { -692, 10, -2 }, { -922, 10, -2 }, { 155, 10, -2 }, { 66, 10, -2 }, { -157, 10, -2 }, { -71, 10, -2 }, { -176, 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 { 1295826, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 339, 10, 0 } } } } }, 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 "2012.02.08" }, value ivec { 1, 70, 96, 204, 128, 50, 192, 208, 145, 52, 106, 77, 165, 3, 135, 55, 129, 110, 201, 181, 83, 150, 102, 49, 73, 48, 26, 210, 76, 6, 151, 66, 120, 25, 178, 193, 167, 113, 149, 216, 37, 162, 156, 130, 214, 179, 47, 78, 54, 64, 139, 98, 185, 14, 103, 89, 122, 138, 169, 59, 85, 194, 71, 195, 15, 38, 160, 202, 141, 36, 171, 11, 140, 56, 61, 17, 187, 68, 126, 10, 67, 200, 170, 97, 7, 196, 101, 75, 93, 153, 108, 168, 58, 177, 226, 209, 90, 159, 119, 132, 19, 92, 27, 219, 191, 166, 86, 41, 8, 53, 161, 180, 218, 224, 174, 35, 29, 34, 22, 118, 82, 220, 23, 99, 154, 143, 184, 46, 222, 32, 74, 69, 215, 63, 221, 183, 88, 123, 2, 20, 39, 43, 24, 206, 164, 105, 172, 173, 175, 152, 211, 9, 79, 137, 199, 57, 157, 186, 127, 207, 142, 148, 114, 107, 109, 212, 30, 40, 51, 133, 18, 147, 223, 155, 112, 42, 225, 45, 117, 5, 190, 131, 4, 72, 144, 100, 44, 205, 65, 87, 158, 176, 21, 94, 203, 197, 31, 81, 121, 189, 115, 136, 217, 91, 62, 198, 80, 163, 33, 60, 227, 95, 111, 188, 124, 28, 84, 134, 12, 213, 16, 116, 104, 125, 146, 182, 13 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.2", "10 0.06", "11 0.3", "12 0.57", "14 0.3", "15 0.12", "16 0.09", "17 0.54", "18 0.1", "19 -0.15", "2 -0.57", "20 0.54", "21 -0.15", "22 0.09", "23 0.44", "24 -0.15", "25 0.1", "26 -0.15", "27 -0.15", "28 -0.29", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.3", "4 -0.57", "44 0.37", "45 0.15", "46 0.15", "49 0.15", "5 -0.66", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "6 -0.73", "7 -0.48", "8 0.3" } }, { 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 { 92, 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 2 acceptor", "1 3 acceptor", "1 31 hydrophobe", "1 4 acceptor", "1 6 donor", "5 5 8 9 10 12 rings", "6 15 16 18 19 21 24 rings", "6 22 25 26 27 29 30 rings", "7 1 7 15 18 20 22 25 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 4 } } }