PC-Compound ::= { id { id cid 69889658 }, 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 }, element { p, o, o, o, o, o, o, n, n, n, n, n, n, 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, 1, 1, 2, 2, 3, 3, 4, 5, 6, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 20, 21, 23 }, aid2 { 4, 5, 6, 7, 16, 17, 15, 32, 18, 37, 38, 17, 19, 20, 14, 30, 31, 20, 21, 19, 23, 22, 23, 22, 35, 36, 15, 16, 24, 17, 25, 18, 26, 27, 28, 29, 21, 33, 22, 34 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single } }, stereo { tetrahedral { center 14, above 9, top 15, bottom 16, below 24, parity any, type tetrahedral }, tetrahedral { center 15, above 3, top 14, bottom 17, below 25, parity any, type tetrahedral }, tetrahedral { center 16, above 2, top 14, bottom 18, below 26, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 2, top 8, bottom 15, below 27, parity clockwise, 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 }, conformers { { x { { -43298, 10, -4 }, { -10243, 10, -4 }, { 7337, 10, -4 }, { -34313, 10, -4 }, { -34271, 10, -4 }, { -55179, 10, -4 }, { -4787, 10, -3 }, { 11147, 10, -4 }, { -23688, 10, -4 }, { 17579, 10, -4 }, { 32856, 10, -4 }, { 50976, 10, -4 }, { 46993, 10, -4 }, { -15426, 10, -4 }, { -2224, 10, -4 }, { -21463, 10, -4 }, { 1938, 10, -4 }, { -29593, 10, -4 }, { 24803, 10, -4 }, { 728, 10, -3 }, { 28594, 10, -4 }, { 42251, 10, -4 }, { 45812, 10, -4 }, { -13353, 10, -4 }, { -3448, 10, -4 }, { -27574, 10, -4 }, { 7411, 10, -4 }, { -234, 10, -2 }, { -38147, 10, -4 }, { -18842, 10, -4 }, { -32286, 10, -4 }, { 8372, 10, -4 }, { -3104, 10, -4 }, { 53083, 10, -4 }, { 56963, 10, -4 }, { 40503, 10, -4 }, { -37364, 10, -4 }, { -62586, 10, -4 } }, y { { -17329, 10, -4 }, { 7294, 10, -4 }, { 30996, 10, -4 }, { -5548, 10, -4 }, { -2264, 10, -3 }, { -9174, 10, -4 }, { -27895, 10, -4 }, { 847, 10, -4 }, { 32145, 10, -4 }, { -19365, 10, -4 }, { 11221, 10, -4 }, { -4228, 10, -4 }, { -26593, 10, -4 }, { 26477, 10, -4 }, { 20815, 10, -4 }, { 14587, 10, -4 }, { 12172, 10, -4 }, { 4819, 10, -4 }, { 1037, 10, -4 }, { -11615, 10, -4 }, { -11585, 10, -4 }, { -14069, 10, -4 }, { 763, 10, -3 }, { 34484, 10, -4 }, { 14899, 10, -4 }, { 17971, 10, -4 }, { 17806, 10, -4 }, { 411, 10, -4 }, { 9876, 10, -4 }, { 39997, 10, -4 }, { 35869, 10, -4 }, { 36191, 10, -4 }, { -14487, 10, -4 }, { 15276, 10, -4 }, { -28152, 10, -4 }, { -33954, 10, -4 }, { -30392, 10, -4 }, { -14184, 10, -4 } }, z { { 537, 10, -4 }, { 12552, 10, -4 }, { -7646, 10, -4 }, { 708, 10, -3 }, { -11785, 10, -4 }, { -6802, 10, -4 }, { 10164, 10, -4 }, { 2693, 10, -4 }, { -109, 10, -2 }, { -417, 10, -3 }, { 6027, 10, -4 }, { 678, 10, -4 }, { -6841, 10, -4 }, { -359, 10, -4 }, { -529, 10, -3 }, { 7119, 10, -4 }, { 6583, 10, -4 }, { -1326, 10, -4 }, { 2653, 10, -4 }, { -1478, 10, -4 }, { -1632, 10, -4 }, { -2574, 10, -4 }, { 4716, 10, -4 }, { 6873, 10, -4 }, { -14438, 10, -4 }, { 15569, 10, -4 }, { 14239, 10, -4 }, { -9199, 10, -4 }, { -5896, 10, -4 }, { -15222, 10, -4 }, { -6895, 10, -4 }, { 507, 10, -4 }, { -2388, 10, -4 }, { 7238, 10, -4 }, { -7446, 10, -4 }, { -9277, 10, -4 }, { -16938, 10, -4 }, { -10834, 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 "042A6E7A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 135624, 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 { 86914, 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 { "11552529 35 18060416880925108635", "11806522 49 18411982493954070912", "12403259 226 18339922598525828784", "12623949 98 17846233154138406182", "12916754 54 18270685264381420200", "13544653 18 18272091625605082435", "14790565 3 17257932022813360288", "15196674 1 18342458118871892498", "15352361 1 18410856594506267987", "17349148 13 17603310336520609834", "17357779 13 18338502119401461597", "17492 89 18339643326604187866", "19141452 34 18340495456858318201", "19591789 44 18341895143681794126", "200 152 17558253342226095776", "20261772 1 17917990615550290319", "221490 88 18342459188909664210", "22393880 68 18191584151590421110", "23402539 116 18259982669314146122", "23557571 272 18340207379920644501", "23559900 14 18339916013855875296", "2871803 45 18408880720233865467", "350125 39 18271804666456444112", "46194498 28 17751065024470443605", "5104073 3 18201154339648397346", "5283173 99 18115576059666481133", "9709674 26 18054509106096287686" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41208, 10, -2 }, { 1056, 10, -2 }, { 349, 10, -2 }, { 94, 10, -2 }, { 3, 10, -2 }, { 88, 10, -2 }, { -1, 10, -2 }, { -831, 10, -2 }, { 22, 10, -2 }, { 229, 10, -2 }, { 86, 10, -2 }, { 51, 10, -2 }, { 6, 10, -2 }, { 93, 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 { 868123, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2343, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 76, 62, 48, 9, 64, 6, 16, 67, 43, 17, 41, 72, 75, 34, 60, 74, 30, 29, 33, 25, 47, 80, 58, 68, 8, 44, 81, 79, 15, 65, 46, 21, 27, 55, 7, 50, 32, 45, 31, 70, 56, 13, 26, 59, 53, 37, 73, 28, 3, 24, 77, 4, 2, 36, 78, 71, 49, 52, 20, 63, 18, 66, 14, 40, 10, 51, 23, 19, 22, 54, 57, 5, 35, 61, 42, 69, 39, 38, 12, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "32", "1 1.51", "10 -0.57", "11 -0.57", "12 -0.62", "13 -0.9", "14 0.27", "15 0.28", "16 0.28", "17 0.54", "18 0.28", "19 0.11", "2 -0.56", "20 0.04", "21 0.23", "22 0.41", "23 0.47", "3 -0.68", "30 0.36", "31 0.36", "32 0.4", "33 0.15", "34 0.15", "35 0.4", "36 0.4", "37 0.5", "38 0.5", "4 -0.55", "5 -0.77", "6 -0.77", "7 -0.7", "8 0.05", "9 -0.99" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 5, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "17", "1 13 cation", "1 13 donor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 9 cation", "1 9 donor", "3 11 12 23 cation", "3 8 10 20 cation", "3 8 11 19 cation", "4 1 5 6 7 anion", "5 2 14 15 16 17 rings", "5 8 10 19 20 21 rings", "6 11 12 19 21 22 23 rings" } } }, count { heavy-atom 23, atom-chiral 4, atom-chiral-def 2, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } }