PC-Compounds ::= { { id { id cid 67110014 }, 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 }, element { s, o, o, 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 }, charge { { aid 4, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 11, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18 }, aid2 { 10, 11, 12, 36, 12, 7, 9, 10, 6, 7, 19, 20, 8, 12, 21, 22, 23, 13, 24, 25, 11, 14, 15, 16, 26, 27, 28, 17, 29, 30, 31, 32, 18, 33, 18, 34, 35 }, order { single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 5, top 8, bottom 12, below 21, 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 }, conformers { { x { { -32234, 10, -4 }, { 37414, 10, -4 }, { 29872, 10, -4 }, { -9941, 10, -4 }, { 1374, 10, -3 }, { 28808, 10, -4 }, { 4694, 10, -4 }, { 37097, 10, -4 }, { -18377, 10, -4 }, { -15598, 10, -4 }, { -31412, 10, -4 }, { 31885, 10, -4 }, { 52112, 10, -4 }, { -14876, 10, -4 }, { -8901, 10, -4 }, { -41464, 10, -4 }, { -24871, 10, -4 }, { -37947, 10, -4 }, { 10644, 10, -4 }, { 11978, 10, -4 }, { 31648, 10, -4 }, { 5534, 10, -4 }, { 8245, 10, -4 }, { 34329, 10, -4 }, { 34814, 10, -4 }, { 55137, 10, -4 }, { 57542, 10, -4 }, { 55247, 10, -4 }, { -479, 10, -3 }, { -583, 10, -3 }, { -15428, 10, -4 }, { -28, 10, -4 }, { -51663, 10, -4 }, { -22409, 10, -4 }, { -4555, 10, -3 }, { 3945, 10, -3 } }, y { { -19177, 10, -4 }, { 384, 10, -3 }, { 19691, 10, -4 }, { -8717, 10, -4 }, { -4095, 10, -4 }, { -3675, 10, -4 }, { -7145, 10, -4 }, { -1965, 10, -4 }, { 1972, 10, -4 }, { -20541, 10, -4 }, { -1924, 10, -4 }, { 7903, 10, -4 }, { -184, 10, -3 }, { 15538, 10, -4 }, { -33544, 10, -4 }, { 7557, 10, -4 }, { 2503, 10, -3 }, { 21091, 10, -4 }, { 5398, 10, -4 }, { -11807, 10, -4 }, { -13086, 10, -4 }, { 8, 10, -2 }, { -16197, 10, -4 }, { 7334, 10, -4 }, { -10194, 10, -4 }, { 6859, 10, -4 }, { -1438, 10, -4 }, { -10889, 10, -4 }, { 18889, 10, -4 }, { -34989, 10, -4 }, { -41919, 10, -4 }, { -34211, 10, -4 }, { 4573, 10, -4 }, { 35609, 10, -4 }, { 28652, 10, -4 }, { 11406, 10, -4 } }, z { { -1666, 10, -4 }, { 18698, 10, -4 }, { 4341, 10, -4 }, { 309, 10, -3 }, { -5744, 10, -4 }, { -2392, 10, -4 }, { 6308, 10, -4 }, { -15256, 10, -4 }, { 1067, 10, -4 }, { 2022, 10, -4 }, { -1748, 10, -4 }, { 6988, 10, -4 }, { -12665, 10, -4 }, { 1632, 10, -4 }, { 3689, 10, -4 }, { -4109, 10, -4 }, { -716, 10, -4 }, { -3538, 10, -4 }, { -10276, 10, -4 }, { -13349, 10, -4 }, { 2481, 10, -4 }, { 13825, 10, -4 }, { 11356, 10, -4 }, { -20377, 10, -4 }, { -22139, 10, -4 }, { -6759, 10, -4 }, { -22163, 10, -4 }, { -7363, 10, -4 }, { 3814, 10, -4 }, { 14096, 10, -4 }, { 1008, 10, -4 }, { -2688, 10, -4 }, { -6312, 10, -4 }, { -332, 10, -4 }, { -5329, 10, -4 }, { 24599, 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 "0400047E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 299087, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 30575, 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 { "10498660 4 18408601457117975901", "10608611 8 18342455975809805800", "10646746 165 18411416207137965100", "12173636 292 18409722937851331983", "12236239 1 17458065967003510014", "12390115 104 18127704729736149057", "12403259 415 18202567293393553160", "12500047 106 18410016528909971390", "12788726 201 17605848142164666658", "14790565 3 18411985733325334801", "16752209 62 18335419097023524395", "1741750 31 18409725132489988323", "18186145 218 18131074809429767618", "200 152 15841555141420880510", "20510252 161 18341050808861176875", "20645477 56 18410580565431732303", "20645477 70 16917356930979206734", "20671657 1 17979067194088887531", "21065201 7 18411699907050484834", "21524375 3 18116431440788808763", "23366157 5 17681835103456327523", "23402539 116 18411697699157603287", "23557571 272 18270115863255193096", "23559900 14 18343865498678154006", "2748010 2 18194103343710242827", "2838139 119 16010128931892968783", "4028521 119 18411981334492262085", "474 4 17313391106002696074", "6049 1 18130518534256372866", "7364860 26 17906447728134368467", "81228 2 18265339580491566275", "84936 182 17980759342325551961", "9709674 26 18270679908325151756" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 35756, 10, -2 }, { 908, 10, -2 }, { 282, 10, -2 }, { 109, 10, -2 }, { 788, 10, -2 }, { 104, 10, -2 }, { -7, 10, -2 }, { -293, 10, -2 }, { 213, 10, -2 }, { -305, 10, -2 }, { -29, 10, -2 }, { 153, 10, -2 }, { -6, 10, -2 }, { 69, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 732321, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2089, 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, 62, 75, 3, 5, 68, 34, 21, 76, 46, 36, 58, 63, 66, 30, 61, 16, 26, 33, 70, 67, 7, 50, 44, 35, 38, 19, 64, 15, 12, 51, 10, 29, 54, 27, 25, 41, 74, 56, 11, 6, 37, 40, 22, 28, 72, 69, 4, 42, 18, 55, 17, 39, 77, 71, 23, 32, 31, 49, 60, 2, 59, 48, 52, 8, 13, 43, 65, 47, 24, 53, 45, 57, 73, 20, 9, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.08", "10 0.19", "11 0.04", "12 0.66", "14 -0.15", "15 0.18", "16 -0.15", "17 -0.15", "18 -0.15", "2 -0.65", "29 0.15", "3 -0.57", "33 0.15", "34 0.15", "35 0.15", "36 0.5", "4 -0.18", "6 0.06", "7 0.51", "9 0.33" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 5, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "6", "1 13 hydrophobe", "1 2 acceptor", "1 3 acceptor", "3 2 3 12 anion", "5 1 4 9 10 11 rings", "6 9 11 14 16 17 18 rings" } } }, count { heavy-atom 18, 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 1 } } }