PC-Compounds ::= { { id { id cid 71166201 }, 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, 39, 40, 41 }, element { o, o, n, n, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 15, 15, 16, 16, 18, 20, 20, 20, 21, 21, 21 }, aid2 { 18, 20, 19, 21, 10, 11, 12, 12, 17, 14, 17, 17, 34, 35, 8, 9, 22, 23, 10, 24, 25, 11, 26, 27, 28, 29, 30, 31, 13, 14, 15, 16, 18, 32, 19, 33, 19, 36, 37, 38, 39, 40, 41 }, order { single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, 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, 37, 38, 39, 40, 41 }, conformers { { x { { -22994, 10, -4 }, { -42327, 10, -4 }, { 21216, 10, -4 }, { 1484, 10, -3 }, { -8446, 10, -4 }, { 8308, 10, -4 }, { 42945, 10, -4 }, { 31756, 10, -4 }, { 37756, 10, -4 }, { 25461, 10, -4 }, { 31392, 10, -4 }, { 11022, 10, -4 }, { -2242, 10, -4 }, { -11913, 10, -4 }, { -5983, 10, -4 }, { -25299, 10, -4 }, { 4739, 10, -4 }, { -19432, 10, -4 }, { -29099, 10, -4 }, { -12443, 10, -4 }, { -49257, 10, -4 }, { 51224, 10, -4 }, { 4688, 10, -3 }, { 35654, 10, -4 }, { 24061, 10, -4 }, { 30311, 10, -4 }, { 45941, 10, -4 }, { 16932, 10, -4 }, { 32643, 10, -4 }, { 39069, 10, -4 }, { 26884, 10, -4 }, { 1869, 10, -4 }, { -33008, 10, -4 }, { 1062, 10, -4 }, { 18068, 10, -4 }, { -17095, 10, -4 }, { -5951, 10, -4 }, { -6841, 10, -4 }, { -59648, 10, -4 }, { -44811, 10, -4 }, { -49113, 10, -4 } }, y { { 25723, 10, -4 }, { 5775, 10, -4 }, { 1036, 10, -4 }, { -21458, 10, -4 }, { -27576, 10, -4 }, { -43951, 10, -4 }, { 19977, 10, -4 }, { 19942, 10, -4 }, { 1482, 10, -3 }, { 6097, 10, -4 }, { 998, 10, -4 }, { -8561, 10, -4 }, { -4413, 10, -4 }, { -14597, 10, -4 }, { 9123, 10, -4 }, { -10835, 10, -4 }, { -30301, 10, -4 }, { 12598, 10, -4 }, { 2605, 10, -4 }, { 35326, 10, -4 }, { 7671, 10, -4 }, { 1367, 10, -3 }, { 30131, 10, -4 }, { 23205, 10, -4 }, { 27178, 10, -4 }, { 21862, 10, -4 }, { 14411, 10, -4 }, { 6801, 10, -4 }, { -906, 10, -4 }, { -6487, 10, -4 }, { -1764, 10, -4 }, { 16591, 10, -4 }, { -18526, 10, -4 }, { -50993, 10, -4 }, { -46515, 10, -4 }, { 45226, 10, -4 }, { 34414, 10, -4 }, { 34943, 10, -4 }, { 10208, 10, -4 }, { 1589, 10, -3 }, { -1527, 10, -4 } }, z { { -266, 10, -3 }, { -3023, 10, -4 }, { 323, 10, -4 }, { 682, 10, -4 }, { -302, 10, -4 }, { 1017, 10, -4 }, { 1736, 10, -4 }, { 12085, 10, -4 }, { -1163, 10, -3 }, { 13453, 10, -4 }, { -1025, 10, -3 }, { 99, 10, -4 }, { -694, 10, -4 }, { -871, 10, -4 }, { -1293, 10, -4 }, { -1658, 10, -4 }, { 443, 10, -4 }, { -2075, 10, -4 }, { -2258, 10, -4 }, { -2421, 10, -4 }, { 9298, 10, -4 }, { 5192, 10, -4 }, { 539, 10, -4 }, { 21791, 10, -4 }, { 9112, 10, -4 }, { -1556, 10, -3 }, { -18902, 10, -4 }, { 20316, 10, -4 }, { 17896, 10, -4 }, { -7932, 10, -4 }, { -19861, 10, -4 }, { -12, 10, -2 }, { -182, 10, -3 }, { 86, 10, -3 }, { 1579, 10, -4 }, { -2937, 10, -4 }, { -11197, 10, -4 }, { 6985, 10, -4 }, { 703, 10, -3 }, { 14998, 10, -4 }, { 15231, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "043DE8F900000001" }, { 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 { 919639, 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 { 35557, 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 { "10165383 225 18339936964727476480", "10319926 262 17982430897307824016", "10411042 1 17546446674756344879", "10493431 412 18340492274113179577", "10498660 4 18410006675912115933", "10967382 1 18410291393826180421", "1100329 8 17761489597013611863", "11640471 11 17242457350746316668", "11725454 13 16985997320213714194", "12173636 292 18410007758264850372", "12390115 104 18198079151111004865", "12403814 3 17241032314756788525", "12788726 201 17466513725636528298", "12969540 114 18337092554158609621", "13140716 1 18408318886919771979", "13583140 156 16371550613923187629", "138480 1 17762335816775661534", "13878862 14 17977375037600294973", "14223421 5 18264490577242243545", "14790565 3 18338249257540016469", "16945 1 18339071606221273583", "19591789 44 18411704270225216715", "19784866 170 18408612465556830169", "20028762 73 17912089657721350095", "20510252 161 18341615983138184920", "21524375 3 18343584019010960694", "2334 1 17977662344587906549", "23366157 5 17898857846211648307", "23402539 116 18270109257875261612", "23419403 2 16457202338136184514", "23557571 272 17911246332154424956", "23558518 356 17974847268645950273", "23559900 14 17977092466952268629", "23598294 1 18118955030369884810", "2748010 2 18339084907466249735", "350125 39 18265618684509036252", "44154327 71 18335424577327837173", "458136 41 18339371772695371899", "58807428 26 18410285938980481019", "633830 44 18131069346331743349", "6442390 28 18339932613714531203", "7364860 26 18196649601448828918", "7808743 9 18120655992460533160", "81228 2 17908698784718368466", "84936 182 18270116786583672712", "9981440 41 18335693944833659666" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 40051, 10, -2 }, { 726, 10, -2 }, { 409, 10, -2 }, { 95, 10, -2 }, { 64, 10, -2 }, { 284, 10, -2 }, { 12, 10, -2 }, { -549, 10, -2 }, { 51, 10, -2 }, { 6, 10, -2 }, { 2, 10, -2 }, { -68, 10, -2 }, { -34, 10, -2 }, { 16, 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 { 859538, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2197, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 4, 10, 5, 6, 7, 3, 2, 11, 8, 9 } } } } }, 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 { "21", "1 -0.36", "10 0.37", "11 0.37", "12 0.41", "14 0.31", "15 -0.15", "16 -0.15", "17 0.72", "18 0.08", "19 0.08", "2 -0.36", "20 0.28", "21 0.28", "3 -0.84", "32 0.15", "33 0.15", "34 0.4", "35 0.4", "4 -0.62", "5 -0.62", "6 -0.9" } }, { 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 { 42, 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 1 acceptor", "1 2 acceptor", "1 6 donor", "4 4 5 6 17 cation", "6 13 14 15 16 18 19 rings", "6 3 7 8 9 10 11 rings", "6 4 5 12 13 14 17 rings" } } }, count { heavy-atom 21, 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 } } }