PC-Compounds ::= { { id { id cid 70489367 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 9, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 15, 15 }, aid2 { 6, 11, 13, 15, 9, 14, 29, 7, 8, 9, 7, 10, 16, 12, 17, 13, 12, 18, 14, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28 }, order { single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, 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, 29 }, conformers { { x { { 28149, 10, -4 }, { -43658, 10, -4 }, { -18221, 10, -4 }, { 53405, 10, -4 }, { -8346, 10, -4 }, { 15533, 10, -4 }, { 4583, 10, -4 }, { -10326, 10, -4 }, { -19762, 10, -4 }, { 13552, 10, -4 }, { 30445, 10, -4 }, { 623, 10, -4 }, { -33976, 10, -4 }, { 44888, 10, -4 }, { -56889, 10, -4 }, { 5935, 10, -4 }, { -20195, 10, -4 }, { 22042, 10, -4 }, { 241, 10, -2 }, { 28479, 10, -4 }, { -912, 10, -4 }, { -3571, 10, -3 }, { -34828, 10, -4 }, { 46941, 10, -4 }, { 4719, 10, -3 }, { -63875, 10, -4 }, { -59065, 10, -4 }, { -58211, 10, -4 }, { 62556, 10, -4 } }, y { { -1872, 10, -4 }, { 10402, 10, -4 }, { 18036, 10, -4 }, { 10126, 10, -4 }, { -3287, 10, -4 }, { -6834, 10, -4 }, { 1806, 10, -4 }, { -1702, 10, -3 }, { 572, 10, -3 }, { -20568, 10, -4 }, { 11297, 10, -4 }, { -2566, 10, -3 }, { 104, 10, -4 }, { 12443, 10, -4 }, { 5305, 10, -4 }, { 12491, 10, -4 }, { -21425, 10, -4 }, { -27347, 10, -4 }, { 13558, 10, -4 }, { 18441, 10, -4 }, { -36353, 10, -4 }, { -6966, 10, -4 }, { -4881, 10, -4 }, { 22417, 10, -4 }, { 4904, 10, -4 }, { 13689, 10, -4 }, { -1705, 10, -4 }, { 395, 10, -4 }, { 10923, 10, -4 } }, z { { 2644, 10, -4 }, { 81, 10, -4 }, { 1934, 10, -4 }, { 4324, 10, -4 }, { 443, 10, -4 }, { 1448, 10, -4 }, { 1663, 10, -4 }, { -993, 10, -4 }, { 668, 10, -4 }, { 12, 10, -4 }, { -235, 10, -3 }, { -1211, 10, -4 }, { -676, 10, -4 }, { -6831, 10, -4 }, { -1155, 10, -4 }, { 3074, 10, -4 }, { -1989, 10, -4 }, { -164, 10, -4 }, { -1101, 10, -3 }, { 5726, 10, -4 }, { -2334, 10, -4 }, { 7511, 10, -4 }, { -10395, 10, -4 }, { -10827, 10, -4 }, { -14425, 10, -4 }, { -501, 10, -4 }, { 6961, 10, -4 }, { -10845, 10, -4 }, { 1134, 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 "0433951700000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 445141, 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 { 3046, 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 { "10090160 65 18260545624079544703", "13380535 76 18410294722357574810", "14123255 52 18410574002584748836", "14897335 6 18410855473435297238", "15342168 16 18041568039068735804", "17539 30 17697870715621333934", "17834072 32 18264776626396437676", "17834072 8 18341341024607979414", "187816 3 17703794733931435424", "204376 136 18408888446853579163", "20645477 56 18339644546543100800", "20645477 70 18268989779081877895", "21499 59 18410007732579383943", "21524375 3 18409167710185844034", "22620623 9 16844436318781647047", "23402539 116 18271238417240139404", "23402655 69 18272928289729867965", "23559900 14 17977377240554105187", "23590187 49 18411417341025188004", "25147074 1 18339059562896378238", "293599 30 18411983580633466156", "3071541 37 18409452444868873414", "366044 4 18410292531660288955", "4340502 62 17022905640392894971", "449060 62 18412826854739040787", "474229 33 18409168848505353147", "4990 188 17561087998712445284", "5104073 3 18116721716654650033", "58051976 378 18413392025032480629", "6333272 397 18408605846500303027", "7364860 26 18269275660378574942", "81539 233 18261110738295835847" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 28522, 10, -2 }, { 965, 10, -2 }, { 214, 10, -2 }, { 65, 10, -2 }, { 214, 10, -2 }, { 128, 10, -2 }, { -3, 10, -2 }, { -688, 10, -2 }, { -44, 10, -2 }, { -58, 10, -2 }, { -1, 10, -1 }, { -19, 10, -2 }, { -3, 10, -2 }, { -21, 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 { 578464, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1665, 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 { 2, 48, 42, 40, 77, 23, 70, 89, 34, 3, 64, 32, 93, 45, 86, 9, 59, 38, 12, 81, 11, 41, 19, 92, 83, 94, 51, 33, 17, 35, 87, 27, 58, 54, 90, 16, 67, 73, 20, 85, 37, 97, 7, 65, 61, 96, 62, 10, 5, 72, 82, 1, 44, 74, 52, 25, 31, 79, 47, 15, 95, 68, 50, 49, 43, 78, 6, 39, 36, 18, 53, 98, 30, 75, 13, 66, 56, 71, 46, 8, 28, 22, 60, 26, 57, 29, 69, 14, 63, 88, 80, 21, 55, 84, 76, 4, 24, 91 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.36", "10 -0.15", "11 0.28", "12 -0.15", "13 0.34", "14 0.28", "15 0.28", "16 0.15", "17 0.15", "18 0.15", "2 -0.56", "21 0.15", "29 0.4", "3 -0.57", "4 -0.68", "5 0.09", "6 0.08", "7 -0.15", "8 -0.15", "9 0.42" } }, { 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 { 6, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "6 5 6 7 8 10 12 rings" } } }, count { heavy-atom 15, 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 2 } } }