PC-Compounds ::= { { id { id cid 53384789 }, 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 }, element { cl, s, o, n, n, n, c, c, c, c, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 16, 17, 17, 18, 18, 20, 20, 21, 22, 22, 23, 23, 24, 25 }, aid2 { 24, 19, 21, 9, 10, 7, 8, 11, 19, 20, 26, 9, 27, 28, 10, 29, 30, 31, 32, 33, 34, 12, 13, 15, 35, 16, 36, 15, 16, 17, 37, 38, 18, 39, 19, 26, 21, 22, 23, 24, 40, 25, 41, 25, 42 }, order { single, single, single, single, single, single, single, single, double, single, triple, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single } }, stereo { planar { left 17, ltop 14, lbottom 39, right 18, rtop 19, rbottom 26, parity same, 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, 42 }, conformers { { x { { 26189, 10, -4 }, { 33347, 10, -4 }, { -61215, 10, -4 }, { -3889, 10, -3 }, { 21037, 10, -4 }, { 4175, 10, -3 }, { -45344, 10, -4 }, { -41163, 10, -4 }, { -6001, 10, -3 }, { -56053, 10, -4 }, { -26998, 10, -4 }, { -24044, 10, -4 }, { -18092, 10, -4 }, { -3278, 10, -4 }, { -12185, 10, -4 }, { -6234, 10, -4 }, { 9088, 10, -4 }, { 21733, 10, -4 }, { 24615, 10, -4 }, { 25453, 10, -4 }, { 32434, 10, -4 }, { 23517, 10, -4 }, { 37531, 10, -4 }, { 28565, 10, -4 }, { 35478, 10, -4 }, { 3277, 10, -3 }, { -44798, 10, -4 }, { -40298, 10, -4 }, { -35641, 10, -4 }, { -37594, 10, -4 }, { -65676, 10, -4 }, { -64564, 10, -4 }, { -57671, 10, -4 }, { -61693, 10, -4 }, { -30918, 10, -4 }, { -20015, 10, -4 }, { -10032, 10, -4 }, { 506, 10, -4 }, { 7613, 10, -4 }, { 18105, 10, -4 }, { 42937, 10, -4 }, { 39403, 10, -4 } }, y { { 50453, 10, -4 }, { -545, 10, -3 }, { 1672, 10, -3 }, { -237, 10, -4 }, { -1139, 10, -4 }, { -4132, 10, -3 }, { 2013, 10, -4 }, { 10267, 10, -4 }, { 5614, 10, -4 }, { 13418, 10, -4 }, { -7567, 10, -4 }, { -14992, 10, -4 }, { -7451, 10, -4 }, { -22183, 10, -4 }, { -223, 10, -2 }, { -1476, 10, -3 }, { -29805, 10, -4 }, { -2493, 10, -3 }, { -10528, 10, -4 }, { 11183, 10, -4 }, { 10853, 10, -4 }, { 23635, 10, -4 }, { 22511, 10, -4 }, { 3528, 10, -3 }, { 34703, 10, -4 }, { -33988, 10, -4 }, { -6928, 10, -4 }, { 1028, 10, -3 }, { 19241, 10, -4 }, { 7363, 10, -4 }, { -2882, 10, -4 }, { 8429, 10, -4 }, { 22021, 10, -4 }, { 4969, 10, -4 }, { -15314, 10, -4 }, { -1694, 10, -4 }, { -28057, 10, -4 }, { -1461, 10, -3 }, { -40511, 10, -4 }, { 24041, 10, -4 }, { 22136, 10, -4 }, { 43768, 10, -4 } }, z { { -12159, 10, -4 }, { 13798, 10, -4 }, { 2593, 10, -4 }, { 589, 10, -4 }, { -8454, 10, -4 }, { -269, 10, -3 }, { 1357, 10, -3 }, { -9432, 10, -4 }, { 11477, 10, -4 }, { -10301, 10, -4 }, { -11, 10, -3 }, { -11544, 10, -4 }, { 10624, 10, -4 }, { -1507, 10, -4 }, { -12242, 10, -4 }, { 9927, 10, -4 }, { -2235, 10, -4 }, { -1462, 10, -4 }, { -6, 10, -4 }, { -3852, 10, -4 }, { 8257, 10, -4 }, { -10222, 10, -4 }, { 14198, 10, -4 }, { -4363, 10, -4 }, { 7687, 10, -4 }, { -2141, 10, -4 }, { 19892, 10, -4 }, { 18723, 10, -4 }, { -6375, 10, -4 }, { -19372, 10, -4 }, { 7474, 10, -4 }, { 21024, 10, -4 }, { -16872, 10, -4 }, { -14435, 10, -4 }, { -19958, 10, -4 }, { 19633, 10, -4 }, { -21212, 10, -4 }, { 18456, 10, -4 }, { -3633, 10, -4 }, { -19639, 10, -4 }, { 23605, 10, -4 }, { 12242, 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 "032E965500000001" }, { 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 { 803463, 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 { 40669, 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 { "10673678 19 18201721730993549841", "10763959 59 18265331716480150669", "10928967 22 8718564834216594193", "10937287 8 18123472945112741804", "11045977 3 17968389931556643259", "11059845 2 17765126747551613512", "11640471 11 18051121786065929762", "12107183 9 18048015644796839488", "12166972 35 18129657470491437899", "12173636 292 17836079349013113558", "12422481 6 18042102362907263032", "12633257 1 16298944393531504961", "12788726 201 17758400674052334466", "12925494 130 18120089478069696413", "13583140 156 18116440241726022195", "13590594 115 18122626046276172570", "13878862 14 18263063458515422125", "13965767 371 18188477094975909380", "14251764 75 18194975260167737937", "14848178 96 18342176712815404529", "14849402 71 18338246985010764558", "15081414 286 18338235960267630726", "151778 21 18336266850611488941", "15420108 30 18127386034736446450", "16988056 13 18337953385816488700", "17810953 82 18411138039212667697", "17980427 23 17843937356948895114", "18335252 114 18195519291105835349", "20715895 44 18339913832255153505", "21033648 29 17676767562043252975", "21133410 127 17968377943760310341", "21365058 113 18124333617746185494", "21475661 188 18187076239900164517", "21860390 5 18200597977663228446", "21864079 5 18266741474790841964", "22122407 14 18126581020505156097", "23559900 14 18338517430928996427", "245318 6 18338245967589461885", "340366 18 18130222653564544567", "376196 1 17700412765709818784", "469060 322 17329160572246562186", "474 4 18411134749183219091", "5048184 11 18195530521754750125", "57124632 79 18411136969686313064", "6034566 193 18048607211431557645", "6371009 1 17835216206341185988", "7808743 9 17689441902764544440", "9849439 229 18196090177605555041", "9981440 41 18051965111400259538" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 51997, 10, -2 }, { 1164, 10, -2 }, { 562, 10, -2 }, { 137, 10, -2 }, { 1861, 10, -2 }, { 179, 10, -2 }, { -17, 10, -2 }, { 796, 10, -2 }, { -203, 10, -2 }, { -936, 10, -2 }, { 188, 10, -2 }, { 24, 10, -2 }, { 46, 10, -2 }, { -15, 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 { 1113521, 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 { 2896, 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, 16, 5, 7, 13, 10, 8, 4, 12, 6, 2, 14, 11, 15, 9, 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 { "34", "1 -0.18", "10 0.28", "11 0.1", "12 -0.15", "13 -0.15", "14 0.03", "15 -0.15", "16 -0.15", "17 -0.18", "18 0.11", "19 0.33", "2 -0.08", "20 0.23", "21 0.04", "22 -0.15", "23 -0.15", "24 0.18", "25 -0.15", "26 0.49", "3 -0.56", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.84", "40 0.15", "41 0.15", "42 0.15", "5 -0.57", "6 -0.56", "7 0.37", "8 0.37", "9 0.28" } }, { 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 { "8", "1 3 acceptor", "1 4 cation", "1 5 acceptor", "1 6 acceptor", "5 2 5 19 20 21 rings", "6 11 12 13 14 15 16 rings", "6 20 21 22 23 24 25 rings", "6 3 4 7 8 9 10 rings" } } }, count { heavy-atom 26, 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 1 } } }