PC-Compound ::= { id { id cid 4508424 }, 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 }, element { br, s, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 14, 15, 16, 16, 16, 17, 17, 18, 20, 20, 20, 21, 21, 21, 23, 23, 23, 25, 25, 27, 27, 28, 28, 29, 29, 30, 30 }, aid2 { 31, 24, 19, 22, 23, 25, 26, 12, 19, 38, 9, 22, 46, 24, 47, 24, 26, 50, 13, 15, 20, 15, 17, 18, 21, 16, 19, 32, 33, 34, 22, 35, 36, 18, 37, 39, 40, 41, 42, 43, 44, 45, 26, 48, 49, 27, 28, 29, 51, 30, 52, 31, 53, 31, 54 }, order { single, double, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 63589, 10, -4 }, { -46601, 10, -4 }, { -23745, 10, -4 }, { -49666, 10, -4 }, { 8555, 10, -4 }, { -15431, 10, -4 }, { -8938, 10, -4 }, { -42602, 10, -4 }, { -4785, 10, -3 }, { -26135, 10, -4 }, { 27765, 10, -4 }, { 3738, 10, -4 }, { 28743, 10, -4 }, { -32638, 10, -4 }, { 15263, 10, -4 }, { -378, 10, -2 }, { 4718, 10, -4 }, { 1722, 10, -3 }, { -21349, 10, -4 }, { 39963, 10, -4 }, { 42015, 10, -4 }, { -44011, 10, -4 }, { -2317, 10, -4 }, { -39733, 10, -4 }, { 21055, 10, -4 }, { -15145, 10, -4 }, { 22572, 10, -4 }, { 32214, 10, -4 }, { 35249, 10, -4 }, { 44891, 10, -4 }, { 46409, 10, -4 }, { -40616, 10, -4 }, { -29177, 10, -4 }, { 14462, 10, -4 }, { -29606, 10, -4 }, { -45512, 10, -4 }, { -3746, 10, -4 }, { -875, 10, -3 }, { 17814, 10, -4 }, { 45713, 10, -4 }, { 46294, 10, -4 }, { 37421, 10, -4 }, { 48539, 10, -4 }, { 4685, 10, -3 }, { 41057, 10, -4 }, { -38445, 10, -4 }, { -57875, 10, -4 }, { -3181, 10, -4 }, { -1309, 10, -4 }, { -24049, 10, -4 }, { 1434, 10, -3 }, { 31087, 10, -4 }, { 36268, 10, -4 }, { 53481, 10, -4 } }, y { { -10252, 10, -4 }, { -35112, 10, -4 }, { 25694, 10, -4 }, { 12852, 10, -4 }, { -27969, 10, -4 }, { -40048, 10, -4 }, { 29477, 10, -4 }, { -3132, 10, -4 }, { -13476, 10, -4 }, { -22108, 10, -4 }, { 25485, 10, -4 }, { 26805, 10, -4 }, { 21527, 10, -4 }, { 32356, 10, -4 }, { 28126, 10, -4 }, { 20027, 10, -4 }, { 22848, 10, -4 }, { 20209, 10, -4 }, { 2868, 10, -3 }, { 2696, 10, -3 }, { 18642, 10, -4 }, { 9772, 10, -4 }, { -24755, 10, -4 }, { -2326, 10, -3 }, { -23966, 10, -4 }, { -30088, 10, -4 }, { -17044, 10, -4 }, { -268, 10, -2 }, { -12955, 10, -4 }, { -22709, 10, -4 }, { -15788, 10, -4 }, { 37058, 10, -4 }, { 3985, 10, -3 }, { 31214, 10, -4 }, { 15393, 10, -4 }, { 22998, 10, -4 }, { 21586, 10, -4 }, { 32211, 10, -4 }, { 1712, 10, -3 }, { 17663, 10, -4 }, { 35053, 10, -4 }, { 29374, 10, -4 }, { 27416, 10, -4 }, { 10189, 10, -4 }, { 16025, 10, -4 }, { -5486, 10, -4 }, { -13311, 10, -4 }, { -13865, 10, -4 }, { -29561, 10, -4 }, { -14205, 10, -4 }, { -14507, 10, -4 }, { -32177, 10, -4 }, { -7552, 10, -4 }, { -24987, 10, -4 } }, z { { 13514, 10, -4 }, { -11384, 10, -4 }, { -12819, 10, -4 }, { -4058, 10, -4 }, { -4454, 10, -4 }, { -9227, 10, -4 }, { 5032, 10, -4 }, { 11168, 10, -4 }, { 3785, 10, -4 }, { 161, 10, -3 }, { 1522, 10, -4 }, { -633, 10, -4 }, { -11818, 10, -4 }, { 8351, 10, -4 }, { 7113, 10, -4 }, { 15737, 10, -4 }, { -13973, 10, -4 }, { -19566, 10, -4 }, { -1156, 10, -4 }, { 10009, 10, -4 }, { -18025, 10, -4 }, { 6411, 10, -4 }, { 3963, 10, -4 }, { -1707, 10, -4 }, { -361, 10, -4 }, { -2067, 10, -4 }, { 11654, 10, -4 }, { -8236, 10, -4 }, { 15792, 10, -4 }, { -4097, 10, -4 }, { 7917, 10, -4 }, { 2483, 10, -4 }, { 15561, 10, -4 }, { 17512, 10, -4 }, { 21362, 10, -4 }, { 22934, 10, -4 }, { -20577, 10, -4 }, { 14833, 10, -4 }, { -2997, 10, -3 }, { 10218, 10, -4 }, { 6231, 10, -4 }, { 20389, 10, -4 }, { -1746, 10, -3 }, { -13031, 10, -4 }, { -2862, 10, -3 }, { 2012, 10, -3 }, { 2237, 10, -4 }, { 4979, 10, -4 }, { 13773, 10, -4 }, { 7656, 10, -4 }, { 18244, 10, -4 }, { -1761, 10, -3 }, { 2517, 10, -3 }, { -10355, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0044CB0800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 828394, 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 { 62485, 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 17617941769447881521", "10864689 126 17763183540614872620", "11513181 2 18201726166782650990", "12422481 6 18264749095940491832", "12788726 201 17615980245452869636", "13122387 1 18120941603199826523", "13165054 160 18267018346624044833", "14117953 113 18194403286640222717", "14295343 760 17986413109269448958", "15001296 14 18335706069531844201", "15297060 5 17842843226423998682", "20764821 26 18410018727679700997", "24941158 1 16415485952308480324", "338550 245 18334016103344151604", "354706 35 16538198377592249501", "373842 8 18337109094051636691", "463206 1 18408893931479688097", "469060 322 17096372739455053086", "513532 50 17914906572103715174", "5895379 119 18271536337752562966", "9543594 6 18410294709535723192" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60436, 10, -2 }, { 1196, 10, -2 }, { 627, 10, -2 }, { 156, 10, -2 }, { 7, 10, -1 }, { 76, 10, -2 }, { -26, 10, -2 }, { 428, 10, -2 }, { 271, 10, -2 }, { 24, 10, -1 }, { -104, 10, -2 }, { -93, 10, -2 }, { -6, 10, -1 }, { -244, 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 { 1232348, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3554, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 116, 133, 40, 16, 160, 98, 61, 54, 164, 130, 75, 23, 146, 38, 106, 34, 165, 127, 122, 128, 102, 21, 134, 11, 121, 138, 52, 10, 84, 79, 120, 149, 152, 129, 94, 135, 114, 136, 12, 156, 18, 73, 147, 19, 82, 9, 63, 80, 148, 90, 162, 71, 15, 41, 24, 112, 153, 95, 55, 154, 48, 5, 91, 13, 131, 140, 32, 29, 66, 143, 107, 60, 68, 46, 31, 150, 89, 117, 28, 39, 166, 78, 105, 92, 69, 50, 83, 27, 119, 163, 99, 2, 145, 104, 139, 110, 8, 62, 157, 14, 56, 45, 77, 132, 97, 70, 37, 30, 72, 141, 57, 65, 42, 58, 144, 67, 22, 43, 118, 151, 126, 137, 113, 88, 81, 44, 64, 100, 142, 36, 20, 158, 124, 159, 3, 49, 33, 74, 123, 155, 59, 87, 108, 96, 161, 101, 6, 125, 47, 7, 115, 53, 25, 103, 111, 4, 85, 26, 51, 17, 76, 86, 93, 35, 109 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "42", "1 -0.11", "10 -0.49", "11 -0.14", "12 0.12", "13 -0.14", "14 0.06", "15 -0.15", "16 0.06", "17 -0.15", "18 -0.15", "19 0.57", "2 -0.38", "20 0.14", "21 0.14", "22 0.57", "23 0.34", "24 0.5", "25 0.08", "26 0.57", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 0.11", "34 0.15", "37 0.15", "38 0.37", "39 0.15", "4 -0.57", "46 0.37", "47 0.37", "5 -0.36", "50 0.37", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 -0.57", "7 -0.55", "8 -0.43", "9 -0.43" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 13, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "12", "1 1 hydrophobe", "1 10 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "1 9 donor", "6 11 12 13 15 17 18 rings", "6 25 27 28 29 30 31 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 20 } }