PC-Compounds ::= { { id { id cid 15872156 }, 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 }, element { o, o, o, n, n, n, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16 }, aid2 { 12, 16, 10, 11, 8, 10, 13, 9, 10, 14, 11, 12, 15, 9, 12, 9, 11, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, 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 }, conformers { { x { { -31797, 10, -4 }, { 37782, 10, -4 }, { -2916, 10, -4 }, { 19307, 10, -4 }, { 15001, 10, -4 }, { -17848, 10, -4 }, { -9317, 10, -4 }, { 5737, 10, -4 }, { 3053, 10, -4 }, { 25794, 10, -4 }, { -5154, 10, -4 }, { -19186, 10, -4 }, { 2602, 10, -3 }, { 16373, 10, -4 }, { -29837, 10, -4 }, { -33012, 10, -4 }, { 23436, 10, -4 }, { 22923, 10, -4 }, { 36851, 10, -4 }, { 1184, 10, -3 }, { 26943, 10, -4 }, { 11317, 10, -4 }, { -35509, 10, -4 }, { -36028, 10, -4 }, { -27368, 10, -4 }, { -29344, 10, -4 }, { -27901, 10, -4 }, { -43642, 10, -4 } }, y { { 9135, 10, -4 }, { 6825, 10, -4 }, { -28096, 10, -4 }, { -8276, 10, -4 }, { 13818, 10, -4 }, { -9937, 10, -4 }, { 12545, 10, -4 }, { -6191, 10, -4 }, { 6905, 10, -4 }, { 4468, 10, -4 }, { -1605, 10, -3 }, { 4089, 10, -4 }, { -21004, 10, -4 }, { 28164, 10, -4 }, { -18292, 10, -4 }, { 21895, 10, -4 }, { -26922, 10, -4 }, { -26249, 10, -4 }, { -19532, 10, -4 }, { 31891, 10, -4 }, { 3095, 10, -3 }, { 3255, 10, -3 }, { -16248, 10, -4 }, { -15585, 10, -4 }, { -28923, 10, -4 }, { 29682, 10, -4 }, { 22407, 10, -4 }, { 23772, 10, -4 } }, z { { -1658, 10, -4 }, { 426, 10, -4 }, { 539, 10, -4 }, { 448, 10, -4 }, { -485, 10, -4 }, { -55, 10, -3 }, { -1128, 10, -4 }, { -14, 10, -4 }, { -569, 10, -4 }, { 165, 10, -4 }, { 4, 10, -3 }, { -1103, 10, -4 }, { 1118, 10, -4 }, { -973, 10, -4 }, { -588, 10, -4 }, { 4333, 10, -4 }, { -7708, 10, -4 }, { 10201, 10, -4 }, { 1373, 10, -4 }, { -10202, 10, -4 }, { -767, 10, -4 }, { 7676, 10, -4 }, { -972, 10, -3 }, { 8021, 10, -4 }, { -117, 10, -4 }, { -2431, 10, -4 }, { 14013, 10, -4 }, { 6128, 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 "00F2309C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 517706, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 2041, 10, -2 } }, { 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 18340203102154316568", "10967382 1 18266458702586340757", "11471102 20 18265609880021518293", "13140716 1 18265610992212319866", "13380535 21 18408895018032040854", "13380535 76 18411697681745508183", "13897977 150 18410007719731275245", "14178342 30 18339063969706105224", "14325111 11 18410855442985248373", "14648413 74 18409732867383164480", "14790565 3 17835257653266430044", "15442244 35 18339078181441735362", "15775835 57 18334581217528313629", "16945 1 18266459995519371798", "17990270 104 18410573998289813978", "193761 8 18338236084373217815", "20510252 161 18199471141595887801", "20511035 2 18201709661169993046", "21501502 16 18409727361229939542", "2334 1 18410291402215888758", "23402539 116 18198050581241967479", "23463225 33 18264204699670957402", "23552423 10 18335983180758225326", "23558518 356 18189054372676434121", "23559900 14 18342465859637583484", "25 1 18264206898762687373", "2748010 2 18410575041845567230", "335352 9 18050567348363006759", "350125 39 18337678623720719425", "528886 8 18410849928226219384", "53812653 166 18341608222480603056", "7364860 26 18341332305296840900", "7832392 63 18340205189434192588" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 29174, 10, -2 }, { 519, 10, -2 }, { 303, 10, -2 }, { 59, 10, -2 }, { 64, 10, -2 }, { 2, 10, -2 }, { 1, 10, -2 }, { -113, 10, -2 }, { 23, 10, -2 }, { 19, 10, -2 }, { 9, 10, -2 }, { 5, 10, -2 }, { -3, 10, -2 }, { -28, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 621956, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1615, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.43", "10 0.69", "11 0.62", "12 0.66", "13 0.3", "14 0.3", "15 0.3", "16 0.28", "2 -0.57", "3 -0.57", "4 -0.47", "5 -0.47", "6 -0.42", "7 -0.62", "8 0.12", "9 0.28" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 1, 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 { "4", "1 2 acceptor", "1 3 acceptor", "5 4 5 8 9 10 rings", "6 6 7 8 9 11 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 } } }