PC-Compounds ::= { { id { id cid 91493 }, 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 }, element { p, o, o, o, o, o, o, o, o, o, o, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 8, 9, 10, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16 }, aid2 { 5, 9, 10, 11, 12, 24, 13, 25, 14, 26, 16, 15, 27, 17, 28, 17, 29, 30, 13, 14, 18, 15, 19, 16, 20, 17, 21, 22, 23 }, order { single, 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, single, single } }, stereo { tetrahedral { center 12, above 2, top 13, bottom 14, below 18, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 3, top 12, bottom 15, below 19, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 4, top 12, bottom 16, below 20, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 6, top 17, bottom 13, below 21, parity counterclockwise, 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 }, conformers { { x { { 33804, 10, -4 }, { 3496, 10, -4 }, { -20839, 10, -4 }, { 10931, 10, -4 }, { 22759, 10, -4 }, { -31951, 10, -4 }, { -25169, 10, -4 }, { -44545, 10, -4 }, { 25, 10, -1 }, { 40614, 10, -4 }, { 43405, 10, -4 }, { -4891, 10, -4 }, { -13508, 10, -4 }, { 3574, 10, -4 }, { -23615, 10, -4 }, { 1331, 10, -3 }, { -32376, 10, -4 }, { -11312, 10, -4 }, { -7079, 10, -4 }, { -3076, 10, -4 }, { -18423, 10, -4 }, { 7916, 10, -4 }, { 18852, 10, -4 }, { 8166, 10, -4 }, { -14394, 10, -4 }, { 18041, 10, -4 }, { -37283, 10, -4 }, { -30885, 10, -4 }, { 29536, 10, -4 }, { 48398, 10, -4 } }, y { { 8818, 10, -4 }, { -16093, 10, -4 }, { -3258, 10, -4 }, { -27046, 10, -4 }, { -299, 10, -3 }, { -11189, 10, -4 }, { 23856, 10, -4 }, { 12054, 10, -4 }, { 22351, 10, -4 }, { 7793, 10, -4 }, { 8193, 10, -4 }, { -14945, 10, -4 }, { -2212, 10, -4 }, { -14848, 10, -4 }, { 218, 10, -4 }, { -308, 10, -3 }, { 1238, 10, -3 }, { -23834, 10, -4 }, { 6574, 10, -4 }, { -14705, 10, -4 }, { 1766, 10, -4 }, { 6429, 10, -4 }, { -4054, 10, -4 }, { -24596, 10, -4 }, { -4688, 10, -4 }, { -26735, 10, -4 }, { -9876, 10, -4 }, { 31657, 10, -4 }, { 31021, 10, -4 }, { 13411, 10, -4 } }, z { { 1375, 10, -4 }, { 15876, 10, -4 }, { 18206, 10, -4 }, { -9406, 10, -4 }, { 1021, 10, -4 }, { -6925, 10, -4 }, { -2263, 10, -4 }, { -1784, 10, -4 }, { 44, 10, -3 }, { -13255, 10, -4 }, { 12893, 10, -4 }, { 4425, 10, -4 }, { 5965, 10, -4 }, { -8501, 10, -4 }, { -5405, 10, -4 }, { -9587, 10, -4 }, { -3075, 10, -4 }, { 4572, 10, -4 }, { 7206, 10, -4 }, { -17194, 10, -4 }, { -14923, 10, -4 }, { -9841, 10, -4 }, { -18988, 10, -4 }, { 15269, 10, -4 }, { 25348, 10, -4 }, { -2782, 10, -4 }, { -14951, 10, -4 }, { -62, 10, -3 }, { 1134, 10, -4 }, { -15271, 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 "0001656500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { -38704, 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 { 76252, 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 { "10618630 7 8862675611402461868", "11615756 56 18410575123497613396", "11715629 250 18339077073767519149", "12006461 19 8718536229564922077", "122479 349 18335420226847505236", "12633257 1 16950553377233675304", "12892183 10 14706924038343268156", "13464514 151 18193848041504721676", "13571099 52 18261112933171706839", "15061688 2 18411411808759131628", "15775835 57 18409446981517264733", "17804303 29 8862941697558713319", "17834072 32 18335991959893626236", "18186145 218 17846229864293098758", "19765921 60 18411412882859847115", "20281475 54 9799423225741111284", "20449540 30 17988928898709346419", "20671657 53 17340980979311515767", "20871999 31 16629947928694445375", "21524375 3 18335133202551580054", "21947302 44 18264494996336362271", "22096605 113 18270962349722186647", "23382010 3 16630516358483083054", "23402539 116 18189044451740129071", "23557571 272 18189635958741106419", "23598291 2 16913993386817050743", "305870 269 18187080607396770387", "351380 180 18336537287490333960", "449060 23 11384120747235885214", "474 4 18113341886192616349", "7364860 26 18196369217240700895", "81228 2 17480302709471410118", "83771 10 10375870787851796045" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 29501, 10, -2 }, { 733, 10, -2 }, { 229, 10, -2 }, { 128, 10, -2 }, { 161, 10, -2 }, { 11, 10, -2 }, { -38, 10, -2 }, { -49, 10, -1 }, { 31, 10, -2 }, { -7, 10, -2 }, { 3, 10, -1 }, { 37, 10, -2 }, { 35, 10, -2 }, { 39, 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 { 560795, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1811, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 19, 36, 49, 52, 12, 16, 64, 25, 27, 53, 59, 34, 42, 50, 58, 6, 2, 46, 43, 11, 56, 23, 15, 45, 41, 10, 38, 18, 33, 62, 63, 48, 20, 29, 54, 21, 8, 31, 37, 24, 55, 7, 17, 5, 30, 26, 14, 4, 60, 35, 40, 51, 44, 28, 47, 57, 39, 3, 32, 61, 9, 22, 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 { "24", "1 1.51", "10 -0.77", "11 -0.7", "12 0.28", "13 0.28", "14 0.28", "15 0.34", "16 0.28", "17 0.66", "2 -0.68", "24 0.4", "25 0.4", "26 0.4", "27 0.4", "28 0.5", "29 0.5", "3 -0.68", "30 0.5", "4 -0.68", "5 -0.55", "6 -0.68", "7 -0.65", "8 -0.57", "9 -0.77" } }, { 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 { "15", "1 10 acceptor", "1 11 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "3 7 8 17 anion", "4 1 9 10 11 anion" } } }, count { heavy-atom 17, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }