PC-Compounds ::= { { id { id cid 66792228 }, 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, 37, 38 }, element { cl, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 14, 14, 15, 16, 16, 17, 17, 18, 19 }, aid2 { 18, 13, 5, 13, 32, 11, 15, 35, 6, 7, 20, 8, 21, 22, 9, 23, 24, 10, 25, 26, 10, 27, 28, 29, 30, 12, 13, 31, 14, 33, 34, 15, 16, 17, 18, 36, 19, 37, 19, 38 }, order { single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 11, above 4, top 12, bottom 13, below 31, 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, 35, 36, 37, 38 }, conformers { { x { { 50881, 10, -4 }, { -6376, 10, -4 }, { -19912, 10, -4 }, { 14184, 10, -4 }, { -3158, 10, -3 }, { -44448, 10, -4 }, { -30756, 10, -4 }, { -46382, 10, -4 }, { -32712, 10, -4 }, { -45634, 10, -4 }, { 2321, 10, -4 }, { 6427, 10, -4 }, { -8291, 10, -4 }, { 19817, 10, -4 }, { 23678, 10, -4 }, { 27992, 10, -4 }, { 36039, 10, -4 }, { 40371, 10, -4 }, { 44381, 10, -4 }, { -31696, 10, -4 }, { -44463, 10, -4 }, { -53025, 10, -4 }, { -38532, 10, -4 }, { -21126, 10, -4 }, { -56115, 10, -4 }, { -38804, 10, -4 }, { -24195, 10, -4 }, { -32873, 10, -4 }, { -54215, 10, -4 }, { -46374, 10, -4 }, { -1468, 10, -4 }, { -20202, 10, -4 }, { 7591, 10, -4 }, { -418, 10, -4 }, { 14116, 10, -4 }, { 24813, 10, -4 }, { 39241, 10, -4 }, { 54076, 10, -4 } }, y { { -25469, 10, -4 }, { 18648, 10, -4 }, { 7163, 10, -4 }, { 19889, 10, -4 }, { 5836, 10, -4 }, { 6081, 10, -4 }, { -6829, 10, -4 }, { -6698, 10, -4 }, { -19587, 10, -4 }, { -19154, 10, -4 }, { 13235, 10, -4 }, { -1238, 10, -4 }, { 13482, 10, -4 }, { -2396, 10, -4 }, { 1008, 10, -3 }, { -13503, 10, -4 }, { 11764, 10, -4 }, { -11928, 10, -4 }, { 625, 10, -4 }, { 145, 10, -2 }, { 14732, 10, -4 }, { 7286, 10, -4 }, { -6393, 10, -4 }, { -7321, 10, -4 }, { -6363, 10, -4 }, { -7313, 10, -4 }, { -20981, 10, -4 }, { -28255, 10, -4 }, { -19312, 10, -4 }, { -28124, 10, -4 }, { 18562, 10, -4 }, { 2953, 10, -4 }, { -2252, 10, -4 }, { -8929, 10, -4 }, { 28897, 10, -4 }, { -23103, 10, -4 }, { 21462, 10, -4 }, { 1842, 10, -4 } }, z { { 2903, 10, -4 }, { 12484, 10, -4 }, { -2577, 10, -4 }, { -384, 10, -3 }, { 5862, 10, -4 }, { -2453, 10, -4 }, { 14451, 10, -4 }, { -10616, 10, -4 }, { 6259, 10, -4 }, { -1838, 10, -4 }, { -9078, 10, -4 }, { -12738, 10, -4 }, { 1506, 10, -4 }, { -6157, 10, -4 }, { -1214, 10, -4 }, { -5023, 10, -4 }, { 4775, 10, -4 }, { 1226, 10, -4 }, { 6068, 10, -4 }, { 12593, 10, -4 }, { -9192, 10, -4 }, { 4288, 10, -4 }, { 22184, 10, -4 }, { 19674, 10, -4 }, { -15646, 10, -4 }, { -18514, 10, -4 }, { -509, 10, -4 }, { 12965, 10, -4 }, { 4994, 10, -4 }, { -809, 10, -3 }, { -1788, 10, -3 }, { -11814, 10, -4 }, { -23584, 10, -4 }, { -9049, 10, -4 }, { 722, 10, -4 }, { -8964, 10, -4 }, { 8438, 10, -4 }, { 10845, 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 "03FB2B2400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 439718, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 35611, 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 { "10447042 23 18271799176918482407", "10759866 29 18118695545551792244", "11796584 16 17821720654677170259", "12363563 72 18334023795319017605", "12555020 224 18260822688373152063", "12596602 18 16630521873231764322", "12633257 1 18058180444146196514", "12916748 109 10519977175581847582", "13533116 47 18339642360288689779", "13544653 18 18411421712922145688", "14289901 80 15769506365035122805", "14341114 328 15554449634310215307", "14790565 3 17687469383558153516", "14848178 5 18408316696380572507", "15163728 17 11598851035410282010", "15196674 1 18410012147668685355", "15239154 128 9799696995298644411", "15352361 1 18409166597441362562", "15788980 27 17967533484616981845", "15880784 105 18060135435960772338", "17349148 13 18131633413134767775", "17492 89 18190747620726322531", "17834072 14 18335139816795759315", "17959699 21 8790876398476323326", "18186145 218 14129062560055757421", "19141452 34 18335987497854634861", "19862831 5 14490467612615996973", "200 152 18343299280001282933", "20028762 73 18131061619886876438", "20261772 1 17775282798257952630", "20281475 54 18335147487523317828", "20645477 70 18113898316053138765", "20681677 274 18341892966059236488", "21069387 34 18186808010433692273", "21250096 35 18342175587612678457", "21501925 9 18412265064105289412", "21503847 285 10087654696808861550", "21673915 165 18411417332314310922", "21864079 5 10159428569797602323", "22620623 9 16878494618863861396", "23227448 37 9943218451379886842", "23402655 69 10953465119985813850", "23403322 49 18408323306904693267", "23559900 14 18408599266769005480", "24859131 72 18342740671864353999", "25 1 9655578504641150276", "2637199 183 8862950484634701872", "26918003 58 18341327820881680368", "2838139 119 8862645890587976522", "2871803 45 17967811609540378778", "439807 62 17840852282642033519", "474 4 11959716179799172522", "4921388 177 16371014061339791403", "5104073 3 18202003213594773241", "5161694 15 17458623454138293511", "5283173 99 18336817581847326485", "559249 180 18336825278522990511", "5924683 9 18202562891511081963", "633830 44 15864073199845745205", "6442390 28 12031786993504130604", "76465 3 18409446977148463846", "7808743 9 10159394523771220854", "9709674 26 18188495795152674923", "9882013 296 16773802519186510549" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 37705, 10, -2 }, { 1113, 10, -2 }, { 231, 10, -2 }, { 11, 10, -1 }, { 92, 10, -2 }, { 7, 10, -1 }, { 5, 10, -2 }, { 678, 10, -2 }, { 73, 10, -2 }, { -92, 10, -2 }, { 23, 10, -2 }, { 52, 10, -2 }, { -2, 10, -2 }, { 1, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 79372, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2133, 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, 20, 6, 54, 45, 47, 48, 32, 30, 29, 62, 21, 8, 58, 23, 17, 19, 50, 38, 16, 18, 42, 5, 31, 53, 28, 64, 40, 11, 39, 7, 52, 27, 51, 44, 12, 15, 65, 14, 63, 46, 56, 13, 37, 3, 49, 33, 43, 25, 36, 55, 59, 10, 9, 22, 34, 2, 41, 60, 4, 26, 35, 57, 24, 61 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "19", "1 -0.18", "11 0.43", "12 0.14", "13 0.57", "14 -0.14", "15 0.1", "16 -0.15", "17 -0.15", "18 0.18", "19 -0.15", "2 -0.57", "3 -0.73", "32 0.37", "35 0.4", "36 0.15", "37 0.15", "38 0.15", "4 -0.87", "5 0.3" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 48, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "7", "1 2 acceptor", "1 3 donor", "1 4 cation", "1 4 donor", "5 4 11 12 14 15 rings", "6 14 15 16 17 18 19 rings", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 19, 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 2 } } }