PC-Compounds ::= { { id { id cid 70681143 }, 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, 42, 43, 44, 45, 46, 47, 48, 49 }, element { s, o, o, o, o, o, o, n, n, n, n, n, n, 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, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 23, 23, 23, 24, 24, 24, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 5, 6, 7, 13, 15, 17, 14, 34, 16, 35, 18, 15, 19, 20, 20, 21, 19, 25, 22, 23, 24, 22, 25, 48, 49, 15, 16, 28, 29, 17, 30, 18, 31, 32, 33, 21, 36, 22, 26, 37, 38, 27, 39, 40, 41, 42, 43, 44, 45, 46, 47 }, order { single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 3, top 15, bottom 16, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 2, top 8, bottom 14, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 4, top 14, bottom 17, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 2, top 16, bottom 18, below 31, parity clockwise, 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, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, conformers { { x { { 48023, 10, -4 }, { 21094, 10, -4 }, { 7194, 10, -4 }, { 29947, 10, -4 }, { 41874, 10, -4 }, { 60979, 10, -4 }, { 3763, 10, -3 }, { -204, 10, -3 }, { -13318, 10, -4 }, { -20569, 10, -4 }, { -43717, 10, -4 }, { -42031, 10, -4 }, { 50498, 10, -4 }, { 14608, 10, -4 }, { 9727, 10, -4 }, { 29082, 10, -4 }, { 33103, 10, -4 }, { 38549, 10, -4 }, { -15272, 10, -4 }, { -1377, 10, -4 }, { -22096, 10, -4 }, { -35992, 10, -4 }, { -37337, 10, -4 }, { -5822, 10, -3 }, { -34062, 10, -4 }, { -3285, 10, -3 }, { -63425, 10, -4 }, { 1407, 10, -3 }, { 6383, 10, -4 }, { 35276, 10, -4 }, { 40269, 10, -4 }, { 47496, 10, -4 }, { 31061, 10, -4 }, { 1162, 10, -3 }, { 39338, 10, -4 }, { 8007, 10, -4 }, { -29384, 10, -4 }, { -44611, 10, -4 }, { -61754, 10, -4 }, { -62484, 10, -4 }, { -39232, 10, -4 }, { -41516, 10, -4 }, { -26192, 10, -4 }, { -27676, 10, -4 }, { -60173, 10, -4 }, { -59923, 10, -4 }, { -7437, 10, -3 }, { 42068, 10, -4 }, { 57903, 10, -4 } }, y { { 22961, 10, -4 }, { -8766, 10, -4 }, { -3349, 10, -3 }, { -36855, 10, -4 }, { 9012, 10, -4 }, { 20128, 10, -4 }, { 2922, 10, -3 }, { -6502, 10, -4 }, { 12273, 10, -4 }, { -2176, 10, -3 }, { 12896, 10, -4 }, { -10375, 10, -4 }, { 32708, 10, -4 }, { -22046, 10, -4 }, { -15762, 10, -4 }, { -25162, 10, -4 }, { -13199, 10, -4 }, { -1582, 10, -4 }, { -9761, 10, -4 }, { 6832, 10, -4 }, { 2014, 10, -4 }, { 143, 10, -3 }, { 25589, 10, -4 }, { 12238, 10, -4 }, { -21079, 10, -4 }, { 3233, 10, -3 }, { 6709, 10, -4 }, { -14784, 10, -4 }, { -23212, 10, -4 }, { -2677, 10, -3 }, { -1587, 10, -3 }, { -4666, 10, -4 }, { 2069, 10, -4 }, { -37446, 10, -4 }, { -38239, 10, -4 }, { 12037, 10, -4 }, { 24746, 10, -4 }, { 32258, 10, -4 }, { 6111, 10, -4 }, { 22214, 10, -4 }, { -30361, 10, -4 }, { 34798, 10, -4 }, { 26216, 10, -4 }, { 41699, 10, -4 }, { 12889, 10, -4 }, { -3501, 10, -4 }, { 6537, 10, -4 }, { 35936, 10, -4 }, { 29706, 10, -4 } }, z { { -1906, 10, -4 }, { 10176, 10, -4 }, { -12038, 10, -4 }, { 307, 10, -3 }, { 4071, 10, -4 }, { -7805, 10, -4 }, { -9878, 10, -4 }, { 273, 10, -3 }, { -1424, 10, -4 }, { 6454, 10, -4 }, { -1196, 10, -4 }, { 4116, 10, -4 }, { 11982, 10, -4 }, { -8309, 10, -4 }, { 4703, 10, -4 }, { -5061, 10, -4 }, { 3469, 10, -4 }, { -473, 10, -3 }, { 3642, 10, -4 }, { -327, 10, -4 }, { 1032, 10, -4 }, { 1339, 10, -4 }, { -4189, 10, -4 }, { -945, 10, -4 }, { 6467, 10, -4 }, { 8634, 10, -4 }, { -14074, 10, -4 }, { -16511, 10, -4 }, { 12023, 10, -4 }, { -1393, 10, -3 }, { 11319, 10, -4 }, { -10241, 10, -4 }, { -1184, 10, -3 }, { -19738, 10, -4 }, { 5183, 10, -4 }, { -1664, 10, -4 }, { -11655, 10, -4 }, { -9017, 10, -4 }, { 7436, 10, -4 }, { 676, 10, -4 }, { 8655, 10, -4 }, { 14876, 10, -4 }, { 14771, 10, -4 }, { 6333, 10, -4 }, { -22512, 10, -4 }, { -15884, 10, -4 }, { -14026, 10, -4 }, { 16901, 10, -4 }, { 18451, 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 "0436823700000001" }, { 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 { 623459, 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 { 7132, 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 { "12403259 118 18337379513893024498", "12925494 130 18411699863916819489", "14251764 38 18268712714540616825", "14528608 73 18342455949876432948", "14790565 3 18194406816966527348", "15575132 122 18267307706088728134", "15961568 22 18186802482605710716", "17844677 252 18267872679246201649", "17980427 23 17749392636492026310", "18681886 176 18127968621074623098", "21033648 144 18260823787177690757", "21033648 29 18199178684905259800", "21065198 57 18337955567190701171", "21315763 129 18265892445603073101", "21315764 268 18116147775531595669", "21859007 373 17024572409731520261", "23559900 14 18267584611447803514", "245318 6 17388556070562848100", "3298306 158 18270682086084794744", "34797466 226 18060425694430160853", "3493558 16 18339649927494051296", "5104073 3 18187651279906963131", "550186 72 18122907804952690565", "59755656 215 18409449206258128877", "67856867 119 18408879621128647146", "7808743 9 18124593352373663064", "9709674 26 18126571111451322079", "9981440 41 18261958578009974386" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 49439, 10, -2 }, { 1332, 10, -2 }, { 43, 10, -1 }, { 98, 10, -2 }, { 185, 10, -2 }, { 33, 10, -2 }, { 1, 10, -1 }, { 1036, 10, -2 }, { 208, 10, -2 }, { -427, 10, -2 }, { -5, 10, -2 }, { 5, 10, -2 }, { 8, 10, -2 }, { 45, 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 { 1030291, 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 { 2841, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 7, 34, 40, 39, 32, 45, 8, 43, 41, 19, 35, 26, 46, 5, 29, 20, 31, 21, 18, 24, 9, 37, 23, 25, 47, 2, 30, 13, 14, 42, 38, 10, 33, 6, 16, 22, 17, 36, 12, 27, 4, 15, 44, 28, 11, 3 } } } } }, 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 { "31", "1 1.62", "10 -0.57", "11 -0.84", "12 -0.62", "13 -0.98", "14 0.28", "15 0.54", "16 0.28", "17 0.28", "18 0.28", "19 0.11", "2 -0.56", "20 0.04", "21 0.23", "22 0.41", "23 0.37", "24 0.37", "25 0.47", "3 -0.68", "34 0.4", "35 0.4", "36 0.15", "4 -0.68", "41 0.15", "48 0.42", "49 0.42", "5 -0.46", "6 -0.65", "7 -0.65", "8 0.05", "9 -0.57" } }, { 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 { 8, 10, 0 } }, { 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 { "14", "1 13 donor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 6 acceptor", "1 7 acceptor", "3 10 12 25 cation", "3 11 12 22 cation", "3 8 9 20 cation", "5 2 14 15 16 17 rings", "5 8 9 19 20 21 rings", "6 10 12 19 21 22 25 rings" } } }, count { heavy-atom 27, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }