PC-Compounds ::= { { id { id cid 59448152 }, 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, 35, 36 }, element { o, o, o, o, o, n, n, c, c, 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 }, charge { { aid 4, value -1 }, { aid 7, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 6, 6, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 18, 19, 21, 21, 21, 22, 22, 22 }, aid2 { 16, 21, 20, 36, 20, 7, 7, 8, 9, 23, 15, 10, 11, 13, 14, 12, 20, 17, 24, 15, 25, 18, 26, 19, 27, 17, 18, 19, 28, 29, 30, 22, 31, 32, 33, 34, 35 }, order { single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, double, single, single, double, 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, 32, 33, 34, 35, 36 }, conformers { { x { { -54799, 10, -4 }, { 35492, 10, -4 }, { 13971, 10, -4 }, { 45349, 10, -4 }, { 56455, 10, -4 }, { -1186, 10, -4 }, { 45831, 10, -4 }, { 10709, 10, -4 }, { -14758, 10, -4 }, { 22637, 10, -4 }, { 1042, 10, -3 }, { 34274, 10, -4 }, { -2452, 10, -3 }, { -18452, 10, -4 }, { 33985, 10, -4 }, { -4167, 10, -3 }, { 22058, 10, -4 }, { -37976, 10, -4 }, { -31908, 10, -4 }, { 23266, 10, -4 }, { -57789, 10, -4 }, { -7139, 10, -3 }, { 316, 10, -4 }, { 1345, 10, -4 }, { 43519, 10, -4 }, { -21768, 10, -4 }, { -11092, 10, -4 }, { 21473, 10, -4 }, { -45536, 10, -4 }, { -34385, 10, -4 }, { -50512, 10, -4 }, { -5787, 10, -3 }, { -74059, 10, -4 }, { -71507, 10, -4 }, { -79084, 10, -4 }, { 35834, 10, -4 } }, y { { 183, 10, -3 }, { -29401, 10, -4 }, { -30952, 10, -4 }, { 31492, 10, -4 }, { 13489, 10, -4 }, { -1121, 10, -3 }, { 19183, 10, -4 }, { -3712, 10, -4 }, { -7909, 10, -4 }, { -983, 10, -3 }, { 9992, 10, -4 }, { -2245, 10, -4 }, { -1449, 10, -3 }, { 1944, 10, -4 }, { 11458, 10, -4 }, { -1364, 10, -4 }, { 17576, 10, -4 }, { -11216, 10, -4 }, { 5216, 10, -4 }, { -24123, 10, -4 }, { 15251, 10, -4 }, { 1902, 10, -3 }, { -2076, 10, -3 }, { 14998, 10, -4 }, { -7018, 10, -4 }, { -2218, 10, -3 }, { 7024, 10, -4 }, { 28215, 10, -4 }, { -16372, 10, -4 }, { 12708, 10, -4 }, { 22375, 10, -4 }, { 1595, 10, -3 }, { 2924, 10, -3 }, { 18235, 10, -4 }, { 12194, 10, -4 }, { -39019, 10, -4 } }, z { { -2121, 10, -4 }, { -656, 10, -4 }, { -7809, 10, -4 }, { 1779, 10, -4 }, { -4089, 10, -4 }, { 4552, 10, -4 }, { -607, 10, -4 }, { 3211, 10, -4 }, { 2863, 10, -4 }, { -649, 10, -4 }, { 5801, 10, -4 }, { -1917, 10, -4 }, { 10343, 10, -4 }, { -6295, 10, -4 }, { 676, 10, -4 }, { -488, 10, -4 }, { 4537, 10, -4 }, { 8671, 10, -4 }, { -7969, 10, -4 }, { -3432, 10, -4 }, { -5938, 10, -4 }, { -465, 10, -4 }, { 7675, 10, -4 }, { 9061, 10, -4 }, { -5082, 10, -4 }, { 17517, 10, -4 }, { -12467, 10, -4 }, { 669, 10, -3 }, { 1453, 10, -3 }, { -15431, 10, -4 }, { -1851, 10, -4 }, { -16871, 10, -4 }, { -3298, 10, -4 }, { 10458, 10, -4 }, { -4223, 10, -4 }, { -256, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "038B1B5800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 885754, 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 { 55961, 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 { "10411042 1 17835521523299184742", "10595046 47 18343858923373231463", "10693767 8 17845942832082914926", "11471102 20 18342177773693133242", "12403259 118 17897724507774707960", "12730499 353 18411143562397925779", "12788726 201 17203615835432349929", "13533116 47 18272647897174593137", "14790565 3 18049164668100896948", "15081414 286 18334014965252087389", "15183329 4 17060057017921463249", "15196674 1 18408040715215308747", "15375358 24 18334295396239949835", "17980427 23 17314231248771300502", "18222031 100 14405180664628807921", "18335252 98 18410014382170180267", "20157964 124 18341330007753010295", "20554085 129 17774425197153913080", "20612939 158 18342177717853264131", "20645477 56 18186238433651558341", "20645477 70 18343584005852031646", "21033648 29 18197207264661727128", "21120745 212 16238125629349077698", "221357 26 18267299838162595261", "22289505 5 18341611482028484117", "22393880 68 17845366807399308551", "23402655 69 18343579659682263773", "23559900 14 18337670819496247355", "3545911 37 18408606989367922105", "4072396 5 18339631296785121586", "4073 2 18187087278209033619", "495365 180 18272358767980852083", "5104073 3 18113338596542878907", "53917941 68 17771616030522491542", "59755656 215 18408325471425941820", "6025842 7 18342737390572890390", "633830 44 18335410228633398503", "8272917 22 18343302535206971254" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41344, 10, -2 }, { 137, 10, -1 }, { 296, 10, -2 }, { 83, 10, -2 }, { 151, 10, -1 }, { 48, 10, -2 }, { 4, 10, -2 }, { -975, 10, -2 }, { -145, 10, -2 }, { -375, 10, -2 }, { -15, 10, -2 }, { 37, 10, -2 }, { 14, 10, -2 }, { 11, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 884821, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2286, 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 { 1, 18, 2, 13, 5, 17, 15, 16, 6, 9, 3, 20, 4, 14, 10, 12, 11, 7, 19, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.36", "10 0.09", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.13", "16 0.08", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.65", "20 0.63", "21 0.28", "23 0.4", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "36 0.5", "4 -0.52", "5 -0.52", "6 -0.6", "7 0.91", "8 0.1", "9 0.1" } }, { 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 anion", "1 5 acceptor", "1 6 cation", "1 6 donor", "3 2 3 20 anion", "6 8 10 11 12 15 17 rings", "6 9 13 14 16 18 19 rings" } } }, count { heavy-atom 22, 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 4 } } }