PC-Compounds ::= { { id { id cid 71535506 }, 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, o, o, o, n, c, 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, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 9, 11, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 17, 18, 20, 20, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 10, 11, 17, 20, 18, 21, 19, 22, 8, 10, 11, 8, 9, 23, 24, 25, 26, 10, 27, 28, 12, 14, 29, 14, 15, 16, 30, 18, 31, 17, 32, 19, 19, 33, 34, 35, 36, 37, 38, 39, 40, 41 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 12, ltop 11, lbottom 29, right 14, rtop 30, rbottom 13, parity opposite, type planar } }, 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 { { -28372, 10, -4 }, { -3157, 10, -3 }, { 30717, 10, -4 }, { 38713, 10, -4 }, { 48038, 10, -4 }, { -39089, 10, -4 }, { -6095, 10, -3 }, { -52245, 10, -4 }, { -5149, 10, -3 }, { -38078, 10, -4 }, { -29421, 10, -4 }, { -15756, 10, -4 }, { 8274, 10, -4 }, { -5838, 10, -4 }, { 16969, 10, -4 }, { 12935, 10, -4 }, { 2629, 10, -3 }, { 30325, 10, -4 }, { 34985, 10, -4 }, { 2118, 10, -3 }, { 33147, 10, -4 }, { 51235, 10, -4 }, { -69795, 10, -4 }, { -64317, 10, -4 }, { -51488, 10, -4 }, { -5577, 10, -3 }, { -50923, 10, -4 }, { -54253, 10, -4 }, { -14573, 10, -4 }, { -801, 10, -3 }, { 12819, 10, -4 }, { 6027, 10, -4 }, { 26409, 10, -4 }, { 13091, 10, -4 }, { 17473, 10, -4 }, { 41214, 10, -4 }, { 29656, 10, -4 }, { 2538, 10, -3 }, { 61973, 10, -4 }, { 48845, 10, -4 }, { 45847, 10, -4 } }, y { { 9813, 10, -4 }, { -7918, 10, -4 }, { 24631, 10, -4 }, { -21817, 10, -4 }, { 4229, 10, -4 }, { -985, 10, -4 }, { 426, 10, -4 }, { -6864, 10, -4 }, { 3054, 10, -4 }, { 4781, 10, -4 }, { -2731, 10, -4 }, { 1826, 10, -4 }, { -4184, 10, -4 }, { -7168, 10, -4 }, { -14487, 10, -4 }, { 8944, 10, -4 }, { 11769, 10, -4 }, { -11664, 10, -4 }, { 1465, 10, -4 }, { 34562, 10, -4 }, { -34941, 10, -4 }, { 7261, 10, -4 }, { -5297, 10, -4 }, { 9963, 10, -4 }, { -17549, 10, -4 }, { -5757, 10, -4 }, { -5525, 10, -4 }, { 12043, 10, -4 }, { 12212, 10, -4 }, { -1753, 10, -3 }, { -24505, 10, -4 }, { 16698, 10, -4 }, { 44184, 10, -4 }, { 35374, 10, -4 }, { 32987, 10, -4 }, { -41746, 10, -4 }, { -38219, 10, -4 }, { -35756, 10, -4 }, { 9226, 10, -4 }, { -1208, 10, -4 }, { 16189, 10, -4 } }, z { { 17042, 10, -4 }, { -22393, 10, -4 }, { -4059, 10, -4 }, { 4438, 10, -4 }, { 3058, 10, -4 }, { -1435, 10, -4 }, { 678, 10, -3 }, { -3176, 10, -4 }, { 1834, 10, -3 }, { 11578, 10, -4 }, { -1144, 10, -3 }, { -8282, 10, -4 }, { -5484, 10, -4 }, { -8503, 10, -4 }, { -1909, 10, -4 }, { -6193, 10, -4 }, { -3325, 10, -4 }, { 958, 10, -4 }, { 251, 10, -4 }, { -7788, 10, -4 }, { 4923, 10, -4 }, { 16619, 10, -4 }, { 9707, 10, -4 }, { 2529, 10, -4 }, { -852, 10, -4 }, { -13476, 10, -4 }, { 25114, 10, -4 }, { 23903, 10, -4 }, { -5473, 10, -4 }, { -11016, 10, -4 }, { -1491, 10, -4 }, { -9249, 10, -4 }, { -779, 10, -3 }, { -446, 10, -4 }, { -17974, 10, -4 }, { 7846, 10, -4 }, { -4929, 10, -4 }, { 12603, 10, -4 }, { 17248, 10, -4 }, { 23129, 10, -4 }, { 19946, 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 "04438B9200000004" }, { 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 { 879707, 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 { 35533, 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 { "10354089 29 18413392046570451532", "10366900 7 17749682834494579825", "11370993 144 18114469976917505291", "11545043 162 16370993105529845653", "11552529 35 18196377133414469243", "11595378 159 17774718675678089817", "12107183 9 17836655128123083985", "12236239 1 17988924478776613703", "12596602 18 18060416932549502147", "12633257 1 18114459058583215874", "13140716 1 18192988451446098092", "13533116 47 18334021579638307971", "14252887 29 18187078426080755178", "14341114 176 18341055137956225723", "14386348 63 17022624173847953595", "14739800 52 17203032071908903522", "14849402 71 18198900512795563384", "14863182 85 18335139778980311222", "15081414 286 18410851054293719140", "15183329 4 11098121298348875923", "15475509 8 18200612362521825340", "15475509 84 17771903840549915776", "15842332 3 18059283374779099367", "16752209 62 14129057032654380321", "1813 80 18197227940549588798", "18785283 64 17968661656635793324", "19377110 9 18059288872569534399", "20511986 3 18130777937538606801", "20715895 44 17625835864237124169", "20739085 24 18341336578847537374", "21033648 29 17531512270187410693", "21065198 48 18202003192505155371", "21065201 7 15791720876635643983", "23557571 272 16588013602929881573", "23559900 14 14996285868195196797", "2838139 119 15480676888797324616", "312425 54 18041012717699866971", "341906 21 15984818208048779971", "3421961 26 18264485092690884634", "3472631 163 16415477181458157153", "38570 142 18123493806064895964", "465052 167 17312812772214788650", "474 4 18339081613273761052", "5104073 3 18192139417646760424", "5758199 1 18271238426652967776", "602551 16 15502377845818432401", "633830 44 18198913693558902556", "7495541 125 16950563311429766372", "960060 61 8070024463050223011" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 41842, 10, -2 }, { 1292, 10, -2 }, { 261, 10, -2 }, { 15, 10, -1 }, { 1145, 10, -2 }, { 8, 10, -2 }, { -21, 10, -2 }, { -62, 10, -2 }, { -537, 10, -2 }, { -504, 10, -2 }, { 19, 10, -2 }, { 143, 10, -2 }, { 16, 10, -2 }, { -113, 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 { 878376, 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 { 2374, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 4, 1, 19, 15, 17, 18, 20, 8, 23, 13, 2, 11, 21, 5, 22, 9, 14, 12, 6, 3, 16, 7, 10 } } } } }, 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 { "25", "1 -0.57", "10 0.57", "11 0.62", "12 -0.14", "13 0.03", "14 -0.18", "15 -0.15", "16 -0.15", "17 0.08", "18 0.08", "19 0.08", "2 -0.57", "20 0.28", "21 0.28", "22 0.28", "29 0.15", "3 -0.36", "30 0.15", "31 0.15", "32 0.15", "4 -0.36", "5 -0.36", "6 -0.42", "8 0.3", "9 0.06" } }, { 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 { 68, 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 3 acceptor", "1 4 acceptor", "1 5 acceptor", "5 6 7 8 9 10 rings", "6 13 15 16 17 18 19 rings" } } }, count { heavy-atom 22, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }