PC-Compounds ::= { { id { id cid 67889391 }, 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 }, element { o, o, n, 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, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 10, 10, 11, 11, 13, 13, 13, 14, 15, 15, 15, 16, 16, 16 }, aid2 { 9, 15, 12, 16, 6, 14, 5, 6, 8, 7, 11, 10, 13, 17, 18, 9, 19, 12, 12, 20, 14, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31 }, order { single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, 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 }, conformers { { x { { 24058, 10, -4 }, { 31345, 10, -4 }, { -14339, 10, -4 }, { -8737, 10, -4 }, { -22356, 10, -4 }, { -5125, 10, -4 }, { -27222, 10, -4 }, { 1147, 10, -4 }, { 14604, 10, -4 }, { 8406, 10, -4 }, { -31875, 10, -4 }, { 18235, 10, -4 }, { -26907, 10, -4 }, { -27379, 10, -4 }, { 27816, 10, -4 }, { 38331, 10, -4 }, { -21457, 10, -4 }, { -37534, 10, -4 }, { -1285, 10, -4 }, { 11436, 10, -4 }, { -42496, 10, -4 }, { -33268, 10, -4 }, { -3068, 10, -3 }, { -16854, 10, -4 }, { -34359, 10, -4 }, { 35452, 10, -4 }, { 32018, 10, -4 }, { 192, 10, -2 }, { 48648, 10, -4 }, { 38427, 10, -4 }, { 33751, 10, -4 } }, y { { 16721, 10, -4 }, { -9257, 10, -4 }, { -22451, 10, -4 }, { 423, 10, -4 }, { 3351, 10, -4 }, { -12789, 10, -4 }, { 17047, 10, -4 }, { 1026, 10, -3 }, { 7078, 10, -4 }, { -15693, 10, -4 }, { -6584, 10, -4 }, { -5915, 10, -4 }, { 26548, 10, -4 }, { -1921, 10, -3 }, { 24256, 10, -4 }, { -13786, 10, -4 }, { 21157, 10, -4 }, { 16546, 10, -4 }, { 2049, 10, -3 }, { -25825, 10, -4 }, { -4676, 10, -4 }, { 22835, 10, -4 }, { 36388, 10, -4 }, { 27931, 10, -4 }, { -27376, 10, -4 }, { 31491, 10, -4 }, { 17697, 10, -4 }, { 29699, 10, -4 }, { -15992, 10, -4 }, { -6029, 10, -4 }, { -22927, 10, -4 } }, z { { -3393, 10, -4 }, { 324, 10, -3 }, { 3587, 10, -4 }, { -1522, 10, -4 }, { -3058, 10, -4 }, { 1848, 10, -4 }, { -6618, 10, -4 }, { -3257, 10, -4 }, { -167, 10, -3 }, { 337, 10, -3 }, { -1272, 10, -4 }, { 1645, 10, -4 }, { 5302, 10, -4 }, { 2016, 10, -4 }, { 8125, 10, -4 }, { -8342, 10, -4 }, { -14989, 10, -4 }, { -10358, 10, -4 }, { -5977, 10, -4 }, { 5977, 10, -4 }, { -2348, 10, -4 }, { 13414, 10, -4 }, { 233, 10, -3 }, { 9375, 10, -4 }, { 3545, 10, -4 }, { 5143, 10, -4 }, { 15815, 10, -4 }, { 1212, 10, -3 }, { -5474, 10, -4 }, { -16064, 10, -4 }, { -12251, 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 "040BE8EF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 670554, 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 { 30482, 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 18410851096578746984", "10967382 1 17976822317551168407", "12491281 212 18262243201002046409", "13140716 1 18408600336020625144", "14223421 5 18339642372719943440", "14648413 74 18412261735911557010", "14790565 3 17762634897309219412", "14911166 2 18265331716232218134", "15219456 202 18339922731263431490", "15442244 35 18409164372917068826", "15536298 74 18340205292861625790", "15775835 57 17969789570586411063", "16945 1 18264199223402850227", "17804303 29 18409453548596152382", "18186145 218 18338511941538298493", "19049666 15 18342174500891325392", "193761 8 18409166631748022081", "19591789 44 17330563042260729095", "20510252 161 18339078302154461569", "20871999 31 18336845099734161318", "21501502 16 18408887355868504556", "21524375 3 18190743029658600591", "22802520 49 18340777012890358798", "2334 1 18335982068367126300", "23366157 5 18040433339380479972", "23558518 356 18261396675716862121", "23559900 14 18340200907827013388", "25 1 18048034069382995429", "2748010 2 18335416915132275606", "350125 39 18336837411515685233", "5104073 3 18337111262999227987", "7364860 26 18270963561266804972", "74978 22 18410573946565466668", "7832392 63 18268145353449768448", "81228 2 18115592698211133689", "9709674 26 18339359772530489966" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 31255, 10, -2 }, { 584, 10, -2 }, { 286, 10, -2 }, { 78, 10, -2 }, { 202, 10, -2 }, { 101, 10, -2 }, { -2, 10, -2 }, { 35, 10, -2 }, { -44, 10, -2 }, { -56, 10, -2 }, { 51, 10, -2 }, { 14, 10, -2 }, { 11, 10, -2 }, { 56, 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 { 669015, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1748, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 5, 3, 6, 2, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.36", "10 -0.15", "11 -0.15", "12 0.08", "14 0.16", "15 0.28", "16 0.28", "19 0.15", "2 -0.36", "20 0.15", "21 0.15", "25 0.15", "3 -0.62", "5 -0.14", "6 0.31", "7 0.14", "8 -0.15", "9 0.08" } }, { 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 { 3, 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 { "6", "1 1 acceptor", "1 13 hydrophobe", "1 2 acceptor", "1 3 acceptor", "6 3 4 5 6 11 14 rings", "6 4 6 8 9 10 12 rings" } } }, count { heavy-atom 16, 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 1 } } }