PC-Compounds ::= { { id { id cid 119031 }, 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, 50, 51, 52 }, element { o, o, o, o, o, n, n, n, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 20, 20, 20, 21, 21, 21, 23, 23, 23 }, aid2 { 18, 47, 14, 19, 22, 8, 52, 10, 14, 29, 19, 23, 46, 22, 51, 10, 15, 16, 17, 19, 24, 12, 14, 18, 25, 13, 26, 27, 20, 21, 28, 30, 31, 32, 33, 34, 35, 36, 37, 38, 22, 39, 40, 41, 42, 43, 44, 45, 48, 49, 50 }, order { single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 6, top 9, bottom 19, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 12, top 14, bottom 18, below 25, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 1, top 11, bottom 22, below 39, 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, 50, 51, 52 }, conformers { { x { { -13721, 10, -4 }, { 1767, 10, -4 }, { 2719, 10, -3 }, { -3729, 10, -3 }, { -5829, 10, -3 }, { 9079, 10, -4 }, { 38944, 10, -4 }, { -45163, 10, -4 }, { 29498, 10, -4 }, { 22784, 10, -4 }, { -14309, 10, -4 }, { -225, 10, -2 }, { -19357, 10, -4 }, { -435, 10, -4 }, { 43917, 10, -4 }, { 29797, 10, -4 }, { 21266, 10, -4 }, { -21391, 10, -4 }, { 29749, 10, -4 }, { -459, 10, -3 }, { -28097, 10, -4 }, { -3534, 10, -3 }, { 46493, 10, -4 }, { 22743, 10, -4 }, { -1297, 10, -3 }, { -21263, 10, -4 }, { -33196, 10, -4 }, { -21212, 10, -4 }, { 6448, 10, -4 }, { 44201, 10, -4 }, { 48211, 10, -4 }, { 50484, 10, -4 }, { 35703, 10, -4 }, { 19807, 10, -4 }, { 34427, 10, -4 }, { 20146, 10, -4 }, { 26163, 10, -4 }, { 11271, 10, -4 }, { -2203, 10, -3 }, { -1789, 10, -4 }, { -254, 10, -3 }, { 197, 10, -3 }, { -26503, 10, -4 }, { -25868, 10, -4 }, { -38701, 10, -4 }, { 40758, 10, -4 }, { -1235, 10, -3 }, { 40107, 10, -4 }, { 5035, 10, -3 }, { 54792, 10, -4 }, { -43809, 10, -4 }, { -60991, 10, -4 } }, y { { -22067, 10, -4 }, { 8358, 10, -4 }, { 12509, 10, -4 }, { -11851, 10, -4 }, { -13925, 10, -4 }, { -4225, 10, -4 }, { 1222, 10, -3 }, { -12921, 10, -4 }, { -18658, 10, -4 }, { -5415, 10, -4 }, { 226, 10, -3 }, { 14922, 10, -4 }, { 27176, 10, -4 }, { 2694, 10, -4 }, { -20083, 10, -4 }, { -19411, 10, -4 }, { -30691, 10, -4 }, { -10722, 10, -4 }, { 727, 10, -3 }, { 30953, 10, -4 }, { 39265, 10, -4 }, { -11919, 10, -4 }, { 24264, 10, -4 }, { -5267, 10, -4 }, { 1802, 10, -4 }, { 17614, 10, -4 }, { 12914, 10, -4 }, { 24523, 10, -4 }, { -7967, 10, -4 }, { -1931, 10, -3 }, { -29781, 10, -4 }, { -12347, 10, -4 }, { -11284, 10, -4 }, { -19117, 10, -4 }, { -28794, 10, -4 }, { -30342, 10, -4 }, { -4017, 10, -3 }, { -3099, 10, -3 }, { -10833, 10, -4 }, { 32399, 10, -4 }, { 40371, 10, -4 }, { 23512, 10, -4 }, { 42531, 10, -4 }, { 47694, 10, -4 }, { 36799, 10, -4 }, { 7146, 10, -4 }, { -21728, 10, -4 }, { 31795, 10, -4 }, { 28009, 10, -4 }, { 21832, 10, -4 }, { -14209, 10, -4 }, { -4595, 10, -4 } }, z { { 453, 10, -4 }, { 16786, 10, -4 }, { -12654, 10, -4 }, { -14006, 10, -4 }, { 2879, 10, -4 }, { -1257, 10, -4 }, { 7306, 10, -4 }, { 7674, 10, -4 }, { -1596, 10, -4 }, { 3109, 10, -4 }, { -376, 10, -4 }, { 296, 10, -3 }, { -5911, 10, -4 }, { 6101, 10, -4 }, { 3647, 10, -4 }, { -16991, 10, -4 }, { 3507, 10, -4 }, { 4177, 10, -4 }, { -1822, 10, -4 }, { -4399, 10, -4 }, { -252, 10, -3 }, { -187, 10, -3 }, { 4803, 10, -4 }, { 14092, 10, -4 }, { -11274, 10, -4 }, { 13529, 10, -4 }, { 169, 10, -3 }, { -16395, 10, -4 }, { -10314, 10, -4 }, { 14571, 10, -4 }, { 886, 10, -4 }, { -468, 10, -4 }, { -21342, 10, -4 }, { -21442, 10, -4 }, { -2029, 10, -3 }, { 14401, 10, -4 }, { 99, 10, -3 }, { -925, 10, -4 }, { 15122, 10, -4 }, { 6082, 10, -4 }, { -9625, 10, -4 }, { -896, 10, -3 }, { 7812, 10, -4 }, { -9145, 10, -4 }, { -3691, 10, -4 }, { 15915, 10, -4 }, { -9168, 10, -4 }, { 11, 10, -3 }, { 14311, 10, -4 }, { -188, 10, -3 }, { 17635, 10, -4 }, { 3302, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0001D0F700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 501857, 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 { 50752, 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 { "10090160 65 18263636441264383406", "10906281 52 18117011076416160761", "11405975 8 18267302036663585568", "11578080 2 17916567778810936809", "12422481 6 18055099596208134369", "12553582 1 18339078319197167551", "12788726 201 18333448759359527737", "13140716 1 18266459802140407113", "13911987 19 17900549183084817668", "14178342 30 18118670038020914338", "14223421 5 18412263917834188012", "14251751 93 18118969083734803691", "15664445 248 18196108834822215364", "17492 89 18337106761583818386", "1813 80 18340783623504371455", "20286276 3 18338803286507974402", "20645477 70 18343867718564888086", "21524375 3 17394176430195423857", "22393880 68 18340496552248480516", "23227448 37 18195525887690577917", "23557571 272 18409729560416939824", "23558518 356 18187370887108899657", "23559900 14 17983848991938864058", "312423 11 18334869281132549422", "34934 24 18269834388030991111", "350125 39 18411423869338522258", "5104073 3 18410575054608975208", "58051976 100 18266742372439065343", "58051976 378 18338516456081436158", "59755656 215 18408889568488786142", "621550 34 18271240629243502000", "6913067 236 18127106770923497168", "7164475 11 18336266760400955317", "7399639 24 18341039822287750496", "74978 22 18123754153985986040", "7832392 63 18118403943205961308", "81228 2 18187090541898907577", "9709674 26 18126843802908091510" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42904, 10, -2 }, { 931, 10, -2 }, { 414, 10, -2 }, { 108, 10, -2 }, { 224, 10, -2 }, { 257, 10, -2 }, { 19, 10, -2 }, { -268, 10, -2 }, { -21, 10, -2 }, { 93, 10, -2 }, { 35, 10, -2 }, { -32, 10, -2 }, { -12, 10, -2 }, { 82, 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 { 835081, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2588, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 68, 93, 30, 49, 70, 81, 78, 35, 71, 69, 99, 22, 13, 62, 75, 19, 95, 42, 51, 64, 29, 39, 87, 38, 83, 85, 79, 88, 37, 98, 82, 41, 34, 11, 50, 59, 54, 76, 27, 84, 91, 89, 55, 77, 74, 60, 47, 53, 52, 57, 63, 36, 86, 23, 72, 14, 44, 16, 15, 2, 25, 31, 80, 58, 66, 56, 97, 94, 92, 10, 61, 73, 90, 3, 28, 43, 45, 18, 48, 20, 65, 7, 46, 24, 32, 96, 26, 5, 67, 17, 6, 33, 12, 40, 21, 8, 4, 9 } } } } }, 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 -0.68", "10 0.36", "11 0.06", "14 0.57", "18 0.34", "19 0.57", "2 -0.57", "22 0.57", "23 0.3", "29 0.37", "3 -0.57", "4 -0.57", "46 0.37", "47 0.4", "5 -0.44", "51 0.37", "52 0.4", "6 -0.73", "7 -0.73", "8 -0.39" } }, { 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 { 11, 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 { "10", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "1 7 donor", "1 8 donor", "3 13 20 21 hydrophobe", "4 9 15 16 17 hydrophobe" } } }, count { heavy-atom 23, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 12 } } }