PC-Compounds ::= { { id { id cid 52983474 }, 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 { o, n, n, 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, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 10, 10, 11, 12, 12, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 13, 4, 10, 11, 13, 26, 5, 6, 8, 12, 13, 21, 22, 8, 9, 15, 23, 14, 16, 11, 17, 18, 14, 24, 25, 27, 28, 29, 32, 33, 34, 19, 30, 20, 31, 20, 35, 36 }, order { double, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -11024, 10, -4 }, { -6946, 10, -4 }, { -25542, 10, -4 }, { 306, 10, -4 }, { 15068, 10, -4 }, { -5611, 10, -4 }, { 353, 10, -2 }, { 21462, 10, -4 }, { 42746, 10, -4 }, { -20985, 10, -4 }, { -29639, 10, -4 }, { 22514, 10, -4 }, { -14026, 10, -4 }, { 36352, 10, -4 }, { 41922, 10, -4 }, { 57571, 10, -4 }, { -26663, 10, -4 }, { -43489, 10, -4 }, { -40448, 10, -4 }, { -48867, 10, -4 }, { 1999, 10, -4 }, { -11846, 10, -4 }, { 15721, 10, -4 }, { 17851, 10, -4 }, { 41996, 10, -4 }, { -32223, 10, -4 }, { 34683, 10, -4 }, { 49122, 10, -4 }, { 47051, 10, -4 }, { -20206, 10, -4 }, { -50286, 10, -4 }, { 62321, 10, -4 }, { 60204, 10, -4 }, { 61877, 10, -4 }, { -44542, 10, -4 }, { -59598, 10, -4 } }, y { { 33984, 10, -4 }, { -769, 10, -3 }, { 16418, 10, -4 }, { 2077, 10, -4 }, { 1343, 10, -4 }, { 14089, 10, -4 }, { -11732, 10, -4 }, { -11052, 10, -4 }, { -17, 10, -4 }, { -7914, 10, -4 }, { 2984, 10, -4 }, { 13058, 10, -4 }, { 22331, 10, -4 }, { 12378, 10, -4 }, { -25119, 10, -4 }, { -494, 10, -4 }, { -20681, 10, -4 }, { 743, 10, -4 }, { -22713, 10, -4 }, { -11995, 10, -4 }, { 20472, 10, -4 }, { 10685, 10, -4 }, { -20218, 10, -4 }, { 22862, 10, -4 }, { 21599, 10, -4 }, { 22661, 10, -4 }, { -33259, 10, -4 }, { -26005, 10, -4 }, { -26713, 10, -4 }, { -29306, 10, -4 }, { 9025, 10, -4 }, { -529, 10, -3 }, { -5953, 10, -4 }, { 9542, 10, -4 }, { -32683, 10, -4 }, { -13511, 10, -4 } }, z { { -1749, 10, -4 }, { -1024, 10, -4 }, { -3791, 10, -4 }, { 339, 10, -3 }, { 1683, 10, -4 }, { 10218, 10, -4 }, { -174, 10, -4 }, { 144, 10, -3 }, { -1541, 10, -4 }, { -83, 10, -4 }, { -2271, 10, -4 }, { 316, 10, -4 }, { 888, 10, -4 }, { -1294, 10, -4 }, { -414, 10, -4 }, { -329, 10, -3 }, { 1615, 10, -4 }, { -3323, 10, -4 }, { 1001, 10, -4 }, { -1595, 10, -4 }, { 14787, 10, -4 }, { 18584, 10, -4 }, { 2577, 10, -4 }, { 147, 10, -4 }, { -2415, 10, -4 }, { -8248, 10, -4 }, { 754, 10, -4 }, { 7785, 10, -4 }, { -9955, 10, -4 }, { 3189, 10, -4 }, { -524, 10, -3 }, { 5329, 10, -4 }, { -12408, 10, -4 }, { -4177, 10, -4 }, { 2318, 10, -4 }, { -2259, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "032876B200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 745141, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30458, 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 { "10616163 171 18412827966946127694", "11045515 52 18113616802754597485", "12107183 9 17615121092963374314", "12403259 226 18412258411670738680", "12553582 1 18268698571129103471", "12596602 18 14189567568188253671", "12788726 201 18335698312783783681", "12916754 54 18341334409540672240", "13288520 33 18413110567077221100", "13544653 18 18335708281614048955", "138480 1 15167980737438173093", "14576447 43 18410576193455841750", "14790565 3 17908145369962207145", "15196674 1 18411418384317093070", "15352361 1 18411136960953914487", "15442244 35 18193275192068375530", "17349148 13 17894910746071398400", "17492 89 18339080385166887066", "18681886 176 18339641244055953328", "19141452 34 18130508643226719735", "200 152 18273214205307091250", "204376 136 8862952684116698405", "20645477 70 18411700959412716734", "20871999 31 18334005091211398773", "21267235 1 18410864286296809894", "221490 88 18264211477002503250", "22182313 1 18195501879129776929", "22393880 68 18267309738320682070", "22950370 63 18339366361405824507", "2297311 6 18340496628782639470", "23402539 116 18413384350136808911", "23557571 272 18343589529264129916", "23558518 356 18263093119100573304", "23559900 14 18411411830519025760", "2871803 45 18408884053281487378", "3004659 81 18259981595857346818", "335352 9 18411135849501617781", "350125 39 18412826915296266616", "3545911 37 18408886239493440742", "4214541 1 18410292480120525446", "4921388 177 16588032359031379747", "5104073 3 18271241625860291370", "5283173 99 18188198824034486141", "559249 180 18047748200919069770", "67856867 119 18261951946970774224", "7164475 11 18408886213708079172", "7364860 26 17907576188089736841", "77779 3 18409167722675217439", "9709674 26 18270403772035326118" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 39576, 10, -2 }, { 1072, 10, -2 }, { 276, 10, -2 }, { 69, 10, -2 }, { 454, 10, -2 }, { 77, 10, -2 }, { 6, 10, -2 }, { -505, 10, -2 }, { -139, 10, -2 }, { -1, 10, 0 }, { 3, 10, -2 }, { -4, 10, -2 }, { 7, 10, -2 }, { 1, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 864871, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2136, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.04.04" }, value ivec { 1, 7, 9, 2, 8, 4, 6, 5, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.57", "10 0.18", "11 0.12", "12 -0.15", "13 0.57", "14 -0.15", "15 0.14", "16 0.14", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.63", "20 -0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.37", "3 -0.55", "30 0.15", "31 0.15", "35 0.15", "36 0.15", "4 0.3", "5 0.09", "6 0.12", "7 -0.14", "8 -0.15", "9 -0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 14, 10, -1 } }, { 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 1 acceptor", "1 2 acceptor", "1 3 donor", "6 10 11 17 18 19 20 rings", "6 5 7 8 9 12 14 rings", "7 2 3 4 6 10 11 13 rings" } } }, count { heavy-atom 20, 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 23 } } }