PC-Compounds ::= { { id { id cid 69189856 }, 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 }, element { s, o, o, n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 8, 8, 9, 10, 10, 10, 12, 12, 13, 13, 14, 14, 15 }, aid2 { 7, 8, 11, 26, 11, 7, 9, 6, 7, 11, 16, 10, 17, 18, 9, 12, 13, 19, 20, 21, 14, 22, 15, 23, 15, 24, 25 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 5, above 6, top 7, bottom 11, below 16, parity any, 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 }, conformers { { x { { 2746, 10, -4 }, { -39939, 10, -4 }, { -23456, 10, -4 }, { 628, 10, -4 }, { -21008, 10, -4 }, { -27396, 10, -4 }, { -6256, 10, -4 }, { 17325, 10, -4 }, { 14171, 10, -4 }, { -2284, 10, -3 }, { -28006, 10, -4 }, { 30596, 10, -4 }, { 24692, 10, -4 }, { 40818, 10, -4 }, { 37927, 10, -4 }, { -24066, 10, -4 }, { -24843, 10, -4 }, { -38331, 10, -4 }, { -25142, 10, -4 }, { -1208, 10, -3 }, { -2798, 10, -3 }, { 32928, 10, -4 }, { 22546, 10, -4 }, { 51159, 10, -4 }, { 46009, 10, -4 }, { -44201, 10, -4 } }, y { { 8139, 10, -4 }, { -10493, 10, -4 }, { -20476, 10, -4 }, { -3005, 10, -4 }, { 325, 10, -3 }, { 11597, 10, -4 }, { 2218, 10, -4 }, { 3413, 10, -4 }, { -2391, 10, -4 }, { 26135, 10, -4 }, { -10476, 10, -4 }, { 4745, 10, -4 }, { -7018, 10, -4 }, { 86, 10, -4 }, { -5723, 10, -4 }, { 7982, 10, -4 }, { 7131, 10, -4 }, { 11297, 10, -4 }, { 30854, 10, -4 }, { 26987, 10, -4 }, { 31763, 10, -4 }, { 9269, 10, -4 }, { -11572, 10, -4 }, { 1021, 10, -4 }, { -929, 10, -3 }, { -19326, 10, -4 } }, z { { 15492, 10, -4 }, { 8971, 10, -4 }, { -295, 10, -3 }, { -7671, 10, -4 }, { 2474, 10, -4 }, { -9052, 10, -4 }, { 2209, 10, -4 }, { 7592, 10, -4 }, { -4731, 10, -4 }, { -8885, 10, -4 }, { 2449, 10, -4 }, { 11982, 10, -4 }, { -12931, 10, -4 }, { 3676, 10, -4 }, { -8623, 10, -4 }, { 11924, 10, -4 }, { -18745, 10, -4 }, { -8231, 10, -4 }, { 719, 10, -4 }, { -10681, 10, -4 }, { -16743, 10, -4 }, { 21572, 10, -4 }, { -22557, 10, -4 }, { 6886, 10, -4 }, { -14949, 10, -4 }, { 8758, 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 "041FC0E000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 243661, 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 { 35653, 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 { "11543360 7 18187940499126179428", "11578080 2 16590243485151500228", "12032990 46 17632304475435727678", "12138202 97 18337942381904320445", "12186901 62 18335425629742199573", "12236239 1 16732983107235105581", "12491281 212 17168432562459597088", "12500047 106 18264763277289421878", "12932764 1 18408885118195798770", "13296908 3 18131913745581501682", "13581323 91 18186801391625390586", "13583140 156 18196905878294974032", "13760787 5 16773795896700556368", "14144814 61 15430039842298593812", "14289901 80 18260264170524962144", "15219456 202 18060418014696221904", "15309172 13 16415480454054132854", "15653759 3 18342739623939631090", "16945 1 18408881832477180333", "1741750 31 18119242866325386405", "17844478 74 18202285809521154128", "18186145 218 18272375230938312746", "18534176 82 18339916031051451645", "19026448 4 18410852140661845408", "19026448 5 17603865577197586760", "19049666 15 18129102212502313278", "19422 9 17167859734149713634", "200 152 15791731936160600227", "20279233 1 18201996616535574902", "20645477 56 18335703776225251021", "20645477 70 17131265749625896636", "20715346 28 18130780166283826184", "21061003 4 17703791452771587257", "21639500 275 16558165216515848872", "22094290 60 18333450945360464461", "22169311 21 18343017753437712910", "23402539 116 17749387078740950079", "23493267 7 18269269080303652104", "23526113 38 17916010274933606869", "23557571 272 18409165523789391280", "23559900 14 18199466576715636190", "25 1 17771339769393959357", "2748010 2 17703779358338749632", "6049 1 18343862221027542896", "633830 44 16415488164048066384", "7615 1 16950280698117891204", "77492 1 16805321067810630140", "8809292 202 18201727296411757506" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 29582, 10, -2 }, { 702, 10, -2 }, { 166, 10, -2 }, { 133, 10, -2 }, { 163, 10, -2 }, { 35, 10, -2 }, { 1, 10, -1 }, { -102, 10, -2 }, { -22, 10, -2 }, { -204, 10, -2 }, { -36, 10, -2 }, { 29, 10, -2 }, { 27, 10, -2 }, { 137, 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 { 615656, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 17, 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, 15, 22, 24, 18, 10, 8, 16, 21, 20, 4, 13, 23, 7, 2, 17, 19, 6, 5, 12, 3, 14, 9, 11 } } } } }, 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 -0.08", "11 0.66", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "2 -0.65", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.5", "3 -0.57", "4 -0.57", "5 0.24", "7 0.2", "8 0.04", "9 0.23" } }, { 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 { "7", "1 10 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 2 3 11 anion", "5 1 4 7 8 9 rings", "6 8 9 12 13 14 15 rings" } } }, count { heavy-atom 15, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }