PC-Compounds ::= { { id { id cid 624 }, 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, 34 }, element { p, o, o, o, o, o, o, o, n, n, n, 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, 1, 1, 2, 2, 3, 3, 4, 5, 6, 7, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 19, 19 }, aid2 { 4, 6, 7, 8, 13, 15, 12, 28, 16, 18, 33, 34, 15, 17, 18, 18, 20, 20, 31, 32, 13, 14, 21, 16, 22, 15, 23, 24, 25, 26, 27, 19, 29, 20, 30 }, order { single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 12, above 3, top 13, bottom 14, below 21, parity any, type tetrahedral }, tetrahedral { center 13, above 2, top 12, bottom 16, below 22, parity any, type tetrahedral }, tetrahedral { center 15, above 2, top 9, bottom 14, below 25, 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, 27, 28, 29, 30, 31, 32, 33, 34 }, conformers { { x { { 443, 10, -2 }, { 3706, 10, -4 }, { 12903, 10, -4 }, { 29555, 10, -4 }, { -32925, 10, -4 }, { 46713, 10, -4 }, { 54018, 10, -4 }, { 46222, 10, -4 }, { -19708, 10, -4 }, { -42721, 10, -4 }, { -52694, 10, -4 }, { 8042, 10, -4 }, { 12588, 10, -4 }, { -6934, 10, -4 }, { -8088, 10, -4 }, { 26936, 10, -4 }, { -1895, 10, -3 }, { -31905, 10, -4 }, { -29232, 10, -4 }, { -41826, 10, -4 }, { 11116, 10, -4 }, { 10906, 10, -4 }, { -1204, 10, -3 }, { -11292, 10, -4 }, { -8136, 10, -4 }, { 28483, 10, -4 }, { 33828, 10, -4 }, { 9176, 10, -4 }, { -9621, 10, -4 }, { -28726, 10, -4 }, { -52316, 10, -4 }, { -61492, 10, -4 }, { 5486, 10, -3 }, { 63624, 10, -4 } }, y { { -12453, 10, -4 }, { 2223, 10, -4 }, { 30831, 10, -4 }, { -7804, 10, -4 }, { 14791, 10, -4 }, { -413, 10, -3 }, { -508, 10, -3 }, { -27296, 10, -4 }, { 2095, 10, -4 }, { -3462, 10, -4 }, { -22188, 10, -4 }, { 22391, 10, -4 }, { 7963, 10, -4 }, { 21011, 10, -4 }, { 10369, 10, -4 }, { 6078, 10, -4 }, { -9068, 10, -4 }, { 4969, 10, -4 }, { -17303, 10, -4 }, { -13938, 10, -4 }, { 26588, 10, -4 }, { 2318, 10, -4 }, { 30251, 10, -4 }, { 17525, 10, -4 }, { 15057, 10, -4 }, { 1076, 10, -3 }, { 10503, 10, -4 }, { 39694, 10, -4 }, { -10991, 10, -4 }, { -25972, 10, -4 }, { -30388, 10, -4 }, { -20272, 10, -4 }, { -5802, 10, -4 }, { -7054, 10, -4 } }, z { { 285, 10, -3 }, { 1988, 10, -4 }, { 78, 10, -3 }, { -1932, 10, -4 }, { 15306, 10, -4 }, { 16504, 10, -4 }, { -7766, 10, -4 }, { 3957, 10, -4 }, { 1279, 10, -4 }, { 603, 10, -3 }, { -3493, 10, -4 }, { -9585, 10, -4 }, { -7788, 10, -4 }, { -8063, 10, -4 }, { 2761, 10, -4 }, { -3225, 10, -4 }, { -6923, 10, -4 }, { 7933, 10, -4 }, { -8873, 10, -4 }, { -1739, 10, -4 }, { -19205, 10, -4 }, { -17049, 10, -4 }, { -5171, 10, -4 }, { -17507, 10, -4 }, { 12672, 10, -4 }, { 6547, 10, -4 }, { -10479, 10, -4 }, { -682, 10, -4 }, { -12084, 10, -4 }, { -15324, 10, -4 }, { -9458, 10, -4 }, { 1178, 10, -4 }, { 21703, 10, -4 }, { -7571, 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 "0000027000000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 181653, 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 { 6098, 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 { "11045977 3 17346594162601918546", "11046707 91 18411698768372084573", "11578080 2 18268127886240834209", "12553582 1 18335420158196717310", "12633257 1 17489599943250436257", "12839892 36 17346321544106872247", "12892183 10 17704349948943973826", "13533116 47 18268993274973896299", "13544653 18 18113902632996320836", "13583140 156 16200147647273754024", "13828863 39 16627684120210463488", "14178342 30 17987813916451088695", "1420 369 18408319978104871114", "15342168 16 11167947982576264379", "15342816 4 18410303505897784262", "15442244 35 18340775917916635693", "15537594 2 18262812765479806322", "17492 89 18194404613775125899", "17780758 139 17987230037243639530", "1813 80 18113898264914659500", "18222031 100 18410291423885657318", "19141452 34 18340771421027607569", "19784866 240 18335422400275212511", "20281475 54 18410013204710486828", "20291156 8 18335137562191259830", "204376 136 11959730477497394116", "20645477 70 17969215805757625925", "21033648 29 15195290772399357768", "22079108 93 11527947893804704453", "2255824 54 18119256296519277348", "22950370 63 18410299077781246342", "23402539 116 18259983734803729822", "235170 7 15140965028416679602", "23557571 272 16343165596224017041", "23559900 14 18201715206157759025", "25147074 1 18268167485749138789", "314194 84 18334304183827472514", "3421961 26 18337668736579143684", "351380 3 18407479959848127630", "5104073 3 18057336170283712155", "559249 180 18410009897670259719", "56633871 153 18196660596665346603", "573450 72 18272656740158749849", "76465 3 18407757040714098214", "7970288 3 18334571335052159354", "9981440 41 17329424459395284929" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 35941, 10, -2 }, { 1079, 10, -2 }, { 273, 10, -2 }, { 108, 10, -2 }, { 487, 10, -2 }, { 59, 10, -2 }, { 22, 10, -2 }, { -92, 10, -1 }, { 169, 10, -2 }, { 49, 10, -2 }, { -32, 10, -2 }, { 3, 10, -2 }, { 17, 10, -2 }, { -134, 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 { 735231, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2087, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 119, 1, 106, 41, 94, 117, 97, 78, 26, 33, 88, 32, 115, 114, 100, 91, 129, 80, 126, 52, 31, 128, 98, 127, 120, 84, 121, 20, 118, 132, 65, 43, 10, 136, 135, 130, 72, 30, 83, 108, 56, 45, 4, 138, 18, 112, 46, 85, 29, 103, 11, 123, 70, 96, 92, 99, 40, 105, 38, 27, 109, 74, 86, 107, 73, 82, 47, 81, 48, 16, 79, 63, 125, 67, 133, 8, 61, 6, 101, 137, 124, 64, 49, 57, 122, 28, 93, 62, 36, 90, 50, 110, 35, 59, 58, 42, 54, 68, 89, 17, 102, 75, 55, 134, 5, 104, 34, 14, 39, 77, 87, 116, 60, 113, 111, 37, 76, 69, 95, 44, 15, 53, 22, 13, 19, 7, 24, 2, 131, 9, 23, 51, 71, 25, 21, 12, 66 } } } } }, 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 1.51", "10 -0.66", "11 -0.85", "12 0.28", "13 0.28", "15 0.58", "16 0.28", "17 -0.04", "18 0.84", "19 -0.14", "2 -0.56", "20 0.49", "28 0.4", "29 0.15", "3 -0.68", "30 0.15", "31 0.4", "32 0.4", "33 0.5", "34 0.5", "4 -0.55", "5 -0.57", "6 -0.77", "7 -0.77", "8 -0.7", "9 -0.47" } }, { 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 { "12", "1 10 donor", "1 11 donor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "4 1 6 7 8 anion", "5 2 12 13 14 15 rings", "6 9 10 17 18 19 20 rings" } } }, count { heavy-atom 20, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }