PC-Compounds ::= { { id { id cid 54693345 }, 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 }, element { s, s, o, o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 12, 13, 13, 15, 16, 16, 17, 17, 19, 19, 19, 20, 22, 22, 23, 24, 24, 25, 27, 27, 27, 28, 28, 28 }, aid2 { 12, 14, 14, 19, 15, 37, 20, 27, 23, 28, 18, 21, 11, 18, 29, 16, 21, 33, 26, 12, 13, 15, 14, 26, 17, 20, 22, 18, 32, 21, 30, 31, 24, 23, 34, 25, 25, 35, 36, 38, 39, 40, 41, 42, 43 }, order { single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, triple, double, single, single, double, single, double, double, single, single, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 9771, 10, -4 }, { 5252, 10, -4 }, { 17539, 10, -4 }, { -1049, 10, -3 }, { -60642, 10, -4 }, { 58622, 10, -4 }, { -27545, 10, -4 }, { 44428, 10, -4 }, { -16142, 10, -4 }, { 39881, 10, -4 }, { 32408, 10, -4 }, { 2386, 10, -3 }, { 2747, 10, -3 }, { 15157, 10, -4 }, { 26774, 10, -4 }, { -25861, 10, -4 }, { 38399, 10, -4 }, { 48074, 10, -4 }, { -4915, 10, -4 }, { -2284, 10, -3 }, { -17594, 10, -4 }, { -38564, 10, -4 }, { -48246, 10, -4 }, { -32522, 10, -4 }, { -45224, 10, -4 }, { 34325, 10, -4 }, { -8319, 10, -4 }, { -63054, 10, -4 }, { 50593, 10, -4 }, { 604, 10, -4 }, { -7665, 10, -4 }, { 41242, 10, -4 }, { -713, 10, -3 }, { -41008, 10, -4 }, { -30918, 10, -4 }, { -52735, 10, -4 }, { 20965, 10, -4 }, { 2008, 10, -4 }, { -9171, 10, -4 }, { -14773, 10, -4 }, { -734, 10, -2 }, { -56686, 10, -4 }, { -62301, 10, -4 } }, y { { 1843, 10, -4 }, { 31295, 10, -4 }, { -27663, 10, -4 }, { -17404, 10, -4 }, { -3999, 10, -4 }, { -20175, 10, -4 }, { 28808, 10, -4 }, { -2244, 10, -4 }, { 9501, 10, -4 }, { 35619, 10, -4 }, { 2491, 10, -4 }, { -6183, 10, -4 }, { 15773, 10, -4 }, { 1683, 10, -3 }, { -19942, 10, -4 }, { -674, 10, -4 }, { -24587, 10, -4 }, { -1557, 10, -3 }, { 30805, 10, -4 }, { -13929, 10, -4 }, { 23064, 10, -4 }, { 2664, 10, -4 }, { -7253, 10, -4 }, { -23847, 10, -4 }, { -20508, 10, -4 }, { 26735, 10, -4 }, { -31191, 10, -4 }, { 9742, 10, -4 }, { 4281, 10, -4 }, { 26482, 10, -4 }, { 41035, 10, -4 }, { -35005, 10, -4 }, { 6297, 10, -4 }, { 12834, 10, -4 }, { -34341, 10, -4 }, { -28268, 10, -4 }, { -36761, 10, -4 }, { -32133, 10, -4 }, { -3741, 10, -3 }, { -34666, 10, -4 }, { 10486, 10, -4 }, { 13279, 10, -4 }, { 16028, 10, -4 } }, z { { -1347, 10, -3 }, { -8763, 10, -4 }, { -16518, 10, -4 }, { 12246, 10, -4 }, { -6333, 10, -4 }, { 6446, 10, -4 }, { -94, 10, -3 }, { 3426, 10, -4 }, { 6068, 10, -4 }, { 10142, 10, -4 }, { -1638, 10, -4 }, { -812, 10, -3 }, { -1005, 10, -4 }, { -7109, 10, -4 }, { -9911, 10, -4 }, { 4521, 10, -4 }, { -5031, 10, -4 }, { 2113, 10, -4 }, { 6318, 10, -4 }, { 7642, 10, -4 }, { 3411, 10, -4 }, { -176, 10, -4 }, { -175, 10, -3 }, { 6066, 10, -4 }, { 137, 10, -3 }, { 5152, 10, -4 }, { 15175, 10, -4 }, { -9331, 10, -4 }, { 8166, 10, -4 }, { 14722, 10, -4 }, { 9077, 10, -4 }, { -6057, 10, -4 }, { 9543, 10, -4 }, { -2594, 10, -4 }, { 8278, 10, -4 }, { 158, 10, -4 }, { -16907, 10, -4 }, { 18696, 10, -4 }, { 6198, 10, -4 }, { 23313, 10, -4 }, { -12844, 10, -4 }, { -17513, 10, -4 }, { -392, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "03428DE100000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 84903, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 55894, 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 { "10366900 7 18342190985096964324", "10483366 6 18116983396327962437", "10693767 8 18055054713985280575", "11578080 2 13263547927846625172", "11828532 37 18115030826838387939", "12166972 35 17748834033262032799", "12553582 1 18194150523050341639", "12633257 1 18269287772244235864", "12838863 1 18337658742064463791", "13140716 1 18412548674039812552", "13402501 40 18407759226857889118", "13533116 47 18410855468744509188", "13642711 20 18190441806617994727", "140371 6 18264496259463741161", "14117953 113 18201159862660017223", "14725015 67 18335976467735073258", "14790565 3 18196096530875048793", "15352361 1 18410577270801439159", "17093844 170 18336262443985352504", "20642791 13 18268996375502609532", "20715895 44 18339923719501724079", "21279426 13 18335697226990747565", "21859007 373 17750495326749263053", "23559900 14 18337953492710713713", "23572383 38 18336261348852821771", "3004659 81 18187081758426542784", "463206 1 18271805782731560575", "5104073 3 18341342170815673553", "5283173 99 18335133177373003525", "9709674 26 18341058427637274574" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53964, 10, -2 }, { 1194, 10, -2 }, { 448, 10, -2 }, { 118, 10, -2 }, { 681, 10, -2 }, { 15, 10, -1 }, { 11, 10, -2 }, { -365, 10, -2 }, { 65, 10, -2 }, { -248, 10, -2 }, { -75, 10, -2 }, { -2, 10, -1 }, { -32, 10, -2 }, { 144, 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 { 1138724, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3035, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 5, 32, 54, 175, 55, 10, 6, 196, 149, 75, 152, 180, 215, 63, 90, 142, 88, 25, 129, 154, 28, 1, 158, 103, 66, 214, 92, 150, 147, 186, 204, 104, 167, 3, 40, 197, 26, 62, 144, 191, 69, 49, 84, 189, 21, 130, 86, 115, 161, 80, 102, 205, 70, 120, 100, 4, 171, 206, 31, 2, 118, 139, 24, 61, 9, 127, 112, 45, 184, 35, 11, 172, 165, 83, 183, 119, 47, 95, 203, 23, 57, 8, 51, 192, 56, 123, 164, 218, 108, 94, 71, 148, 185, 68, 153, 212, 60, 64, 53, 93, 143, 121, 74, 126, 7, 181, 177, 46, 89, 15, 97, 111, 78, 179, 106, 73, 77, 125, 201, 50, 176, 140, 52, 99, 59, 107, 20, 65, 117, 222, 17, 219, 195, 33, 131, 220, 135, 187, 166, 155, 16, 18, 134, 133, 188, 19, 207, 209, 110, 145, 178, 48, 81, 58, 216, 163, 173, 14, 128, 208, 157, 182, 44, 193, 211, 13, 67, 124, 12, 38, 199, 174, 213, 159, 122, 96, 160, 105, 72, 190, 162, 29, 116, 91, 136, 76, 30, 221, 98, 42, 151, 217, 109, 82, 22, 138, 168, 210, 200, 27, 101, 141, 146, 132, 43, 113, 170, 37, 39, 194, 114, 85, 79, 156, 41, 169, 198, 137, 36, 34, 202, 87 } } } } }, 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 -0.56", "11 0.06", "12 -0.01", "13 0.02", "14 0.1", "15 0.12", "16 0.12", "17 -0.14", "18 0.62", "19 0.29", "2 -0.29", "20 0.08", "21 0.57", "22 -0.15", "23 0.08", "24 -0.15", "25 -0.15", "26 0.54", "27 0.28", "28 0.28", "29 0.37", "3 -0.53", "32 0.15", "33 0.37", "34 0.15", "35 0.15", "36 0.15", "37 0.45", "4 -0.36", "5 -0.36", "6 -0.57", "7 -0.57", "8 -0.49", "9 -0.55" } }, { 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 { 7, 10, 0 } }, { 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 { "11", "1 10 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "1 9 donor", "5 1 11 12 13 14 rings", "6 16 20 22 23 24 25 rings", "6 8 11 12 15 17 18 rings" } } }, count { heavy-atom 28, 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 27 } } }