PC-Compounds ::= { { id { id cid 69822861 }, 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 }, element { p, o, o, o, o, o, o, o, n, n, n, n, c, c, 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, 8, 9, 9, 9, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 19 }, aid2 { 5, 6, 7, 17, 13, 16, 14, 27, 15, 28, 30, 31, 20, 10, 16, 18, 19, 18, 19, 20, 32, 33, 14, 17, 21, 15, 22, 16, 23, 24, 25, 26, 29, 20 }, order { single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 2, top 14, bottom 17, below 21, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 3, top 15, bottom 13, below 22, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 4, top 16, bottom 14, below 23, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 2, top 9, bottom 15, below 24, 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 }, conformers { { x { { 23538, 10, -4 }, { 11696, 10, -4 }, { 30137, 10, -4 }, { 6637, 10, -4 }, { 24951, 10, -4 }, { 38022, 10, -4 }, { 1184, 10, -3 }, { -31401, 10, -4 }, { -11048, 10, -4 }, { -1555, 10, -3 }, { -33908, 10, -4 }, { -50783, 10, -4 }, { 23841, 10, -4 }, { 24068, 10, -4 }, { 9299, 10, -4 }, { 3523, 10, -4 }, { 23578, 10, -4 }, { -22543, 10, -4 }, { -29145, 10, -4 }, { -36753, 10, -4 }, { 32198, 10, -4 }, { 29588, 10, -4 }, { 5238, 10, -4 }, { 3878, 10, -4 }, { 14565, 10, -4 }, { 32279, 10, -4 }, { 39479, 10, -4 }, { 11557, 10, -4 }, { -22857, 10, -4 }, { 24914, 10, -4 }, { 40471, 10, -4 }, { -56514, 10, -4 }, { -55617, 10, -4 } }, y { { 23453, 10, -4 }, { -4067, 10, -4 }, { -27173, 10, -4 }, { -34187, 10, -4 }, { 34288, 10, -4 }, { 23501, 10, -4 }, { 25154, 10, -4 }, { 23269, 10, -4 }, { -11522, 10, -4 }, { 546, 10, -4 }, { -10702, 10, -4 }, { 11695, 10, -4 }, { -418, 10, -3 }, { -17514, 10, -4 }, { -20484, 10, -4 }, { -15355, 10, -4 }, { 7814, 10, -4 }, { -17955, 10, -4 }, { 951, 10, -4 }, { 12467, 10, -4 }, { -3234, 10, -4 }, { -17461, 10, -4 }, { -14774, 10, -4 }, { -22834, 10, -4 }, { 7702, 10, -4 }, { 7596, 10, -4 }, { -24676, 10, -4 }, { -36853, 10, -4 }, { -28276, 10, -4 }, { 43838, 10, -4 }, { 30996, 10, -4 }, { 19678, 10, -4 }, { 3214, 10, -4 } }, z { { 955, 10, -4 }, { 9199, 10, -4 }, { 2573, 10, -4 }, { -9909, 10, -4 }, { -10879, 10, -4 }, { 8001, 10, -4 }, { 10027, 10, -4 }, { -6504, 10, -4 }, { 4418, 10, -4 }, { 665, 10, -4 }, { 4402, 10, -4 }, { -2479, 10, -4 }, { 1366, 10, -4 }, { -5997, 10, -4 }, { -7678, 10, -4 }, { 5473, 10, -4 }, { -8009, 10, -4 }, { 6568, 10, -4 }, { 679, 10, -4 }, { -2871, 10, -4 }, { 8382, 10, -4 }, { -15439, 10, -4 }, { -16118, 10, -4 }, { 13484, 10, -4 }, { -14236, 10, -4 }, { -14658, 10, -4 }, { 3613, 10, -4 }, { -1786, 10, -3 }, { 9818, 10, -4 }, { -864, 10, -3 }, { 13835, 10, -4 }, { -4999, 10, -4 }, { 303, 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 "0429698D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 199475, 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 { 78921, 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 { "10608611 8 18408606963487413507", "10871710 139 16968306392243688196", "11221954 11 18261679271769876737", "116883 192 17548984351682075414", "11715629 250 18339082704210992603", "12788726 201 17541103061283217274", "13134695 92 18265045826256409214", "14250199 8 18340487755902308701", "14648413 74 18409170991198161811", "17041 50 18267310824145788310", "17134986 127 18339648961494940948", "18186145 218 18129400330719843528", "20233049 118 17971477295096976974", "20681677 76 18408605876998097571", "21524375 3 18124599944700056378", "22289505 5 18049154467547605941", "23402539 116 17908131084372855654", "23419403 2 17970885797176272126", "23557571 272 17823714121193905555", "23558518 356 18190172575881232146", "23559900 14 18340200791762572251", "238 59 18269533074900709237", "2748010 2 18338247066604645682", "3060560 45 18130509634963284454", "345986 75 16738310060604544394", "3524813 1 17982454003102890521", "495365 180 18201143404318763057", "5939293 188 18336261237215229390", "7364860 26 18412826858722791144", "81228 2 17621891885398394226", "9709674 26 18408888438696421035", "9862522 239 18194380411486479720", "9981440 41 18119525694195261832" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 35443, 10, -2 }, { 715, 10, -2 }, { 4, 10, 0 }, { 94, 10, -2 }, { 683, 10, -2 }, { 67, 10, -2 }, { 3, 10, -2 }, { 415, 10, -2 }, { 29, 10, -2 }, { -318, 10, -2 }, { 65, 10, -2 }, { -35, 10, -2 }, { 7, 10, -2 }, { 8, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 724695, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2065, 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, 35, 32, 25, 11, 41, 43, 18, 22, 20, 42, 29, 27, 4, 36, 34, 7, 13, 15, 26, 3, 21, 16, 40, 23, 31, 6, 24, 39, 37, 17, 10, 33, 30, 8, 12, 19, 9, 2, 14, 5, 38, 28 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 1.24", "10 -0.71", "11 -0.57", "12 -0.8", "13 0.28", "14 0.28", "15 0.28", "16 0.54", "18 0.04", "19 0.43", "2 -0.56", "20 0.72", "27 0.4", "28 0.4", "29 0.15", "3 -0.68", "30 0.5", "31 0.5", "32 0.37", "33 0.37", "4 -0.68", "5 -0.77", "6 -0.77", "7 -0.7", "8 -0.57", "9 0.31" } }, { 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 { 5, 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 12 donor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "3 10 11 19 cation", "3 9 11 18 cation", "4 1 5 6 7 anion", "5 2 13 14 15 16 rings", "5 9 10 11 18 19 rings" } } }, count { heavy-atom 20, 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 2 } } }