PC-Compounds ::= { { id { id cid 53377447 }, 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 }, element { o, n, n, n, 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, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 16, 8, 9, 30, 12, 17, 16, 18, 35, 6, 7, 8, 23, 7, 24, 25, 26, 27, 28, 29, 10, 11, 12, 13, 14, 31, 16, 15, 32, 15, 33, 34, 18, 19, 20, 21, 36, 22, 37, 22, 38, 39 }, order { double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, double, double, 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, 37, 38, 39 }, conformers { { x { { 4854, 10, -4 }, { -18636, 10, -4 }, { 8997, 10, -4 }, { 23828, 10, -4 }, { -23654, 10, -4 }, { -32413, 10, -4 }, { -20863, 10, -4 }, { -29069, 10, -4 }, { -20952, 10, -4 }, { -10465, 10, -4 }, { -33942, 10, -4 }, { 3434, 10, -4 }, { -12965, 10, -4 }, { -36444, 10, -4 }, { -25955, 10, -4 }, { 10734, 10, -4 }, { 22251, 10, -4 }, { 29805, 10, -4 }, { 28171, 10, -4 }, { 43046, 10, -4 }, { 41403, 10, -4 }, { 48834, 10, -4 }, { -16907, 10, -4 }, { -31513, 10, -4 }, { -42408, 10, -4 }, { -23106, 10, -4 }, { -12202, 10, -4 }, { -33741, 10, -4 }, { -36849, 10, -4 }, { -9123, 10, -4 }, { -42422, 10, -4 }, { -4891, 10, -4 }, { -46555, 10, -4 }, { -279, 10, -2 }, { 29274, 10, -4 }, { 22508, 10, -4 }, { 48887, 10, -4 }, { 45916, 10, -4 }, { 59124, 10, -4 } }, y { { -21849, 10, -4 }, { 8403, 10, -4 }, { -2081, 10, -4 }, { -10907, 10, -4 }, { 31889, 10, -4 }, { 42344, 10, -4 }, { 36642, 10, -4 }, { 18124, 10, -4 }, { -5467, 10, -4 }, { -14609, 10, -4 }, { -9976, 10, -4 }, { -1015, 10, -3 }, { -28263, 10, -4 }, { -23631, 10, -4 }, { -32774, 10, -4 }, { -15001, 10, -4 }, { 2042, 10, -4 }, { -2364, 10, -4 }, { 10706, 10, -4 }, { 1718, 10, -4 }, { 14851, 10, -4 }, { 10353, 10, -4 }, { 35015, 10, -4 }, { 52506, 10, -4 }, { 39603, 10, -4 }, { 30056, 10, -4 }, { 42966, 10, -4 }, { 17824, 10, -4 }, { 16063, 10, -4 }, { 11469, 10, -4 }, { -3253, 10, -4 }, { -35511, 10, -4 }, { -27149, 10, -4 }, { -43404, 10, -4 }, { -13943, 10, -4 }, { 14276, 10, -4 }, { -1724, 10, -4 }, { 21581, 10, -4 }, { 13587, 10, -4 } }, z { { 21045, 10, -4 }, { -1726, 10, -4 }, { -8143, 10, -4 }, { 13947, 10, -4 }, { -566, 10, -4 }, { 5691, 10, -4 }, { 1339, 10, -3 }, { -2641, 10, -4 }, { -3093, 10, -4 }, { -212, 10, -3 }, { -5437, 10, -4 }, { 373, 10, -4 }, { -3492, 10, -4 }, { -6809, 10, -4 }, { -5836, 10, -4 }, { 12796, 10, -4 }, { -6217, 10, -4 }, { 4646, 10, -4 }, { -15464, 10, -4 }, { 6376, 10, -4 }, { -13813, 10, -4 }, { -2905, 10, -4 }, { -8444, 10, -4 }, { 2049, 10, -4 }, { 8835, 10, -4 }, { 2169, 10, -3 }, { 14916, 10, -4 }, { -12557, 10, -4 }, { 4817, 10, -4 }, { -42, 10, -4 }, { -6296, 10, -4 }, { -2826, 10, -4 }, { -8643, 10, -4 }, { -692, 10, -3 }, { 21966, 10, -4 }, { -24032, 10, -4 }, { 14867, 10, -4 }, { -21047, 10, -4 }, { -164, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "032E79A700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 770885, 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 { 40627, 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 { "10937287 8 18125163723535219045", "1100329 8 18339084912436612701", "11640471 11 18261675852780899096", "12107183 9 18048589327583077730", "12173636 292 18341605967643657445", "12236239 1 18041831947550649279", "12293681 160 18117265064024027107", "12788726 201 18337114578276006239", "12954195 1 18412553115177869638", "13009979 54 18116689907694572994", "13140716 1 18193282020865903163", "13583140 156 17560784551495710610", "138480 1 16466995537686224941", "13965767 371 17756711836237799597", "14739800 52 18268969025989951280", "14787075 74 17606402309352955355", "14790565 3 18269843030317950817", "14955137 171 17978532024353578555", "15420108 30 17975402526065115312", "15961568 22 17838045271699072592", "17818456 19 18267291046316931338", "18785283 64 17475527075431617009", "20510252 161 18343019978288521537", "20600515 1 17699307747680814023", "20739085 24 17041479410757962027", "21033650 10 18265639691864117820", "21427221 339 18044366133021103434", "235170 7 17632027450108537324", "23557571 272 18202284736048232084", "23558518 356 18264204721341492459", "23559900 14 17827637277703149284", "350125 39 18053674573045797199", "38570 142 17679618625753956204", "474 4 17458619073082117782", "5048184 11 18266182725194896293", "5895379 119 18411138035365904924", "7164475 11 18411136961244123534", "7808743 9 18341614776358428496" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43194, 10, -2 }, { 812, 10, -2 }, { 466, 10, -2 }, { 135, 10, -2 }, { 718, 10, -2 }, { 399, 10, -2 }, { 35, 10, -2 }, { 294, 10, -2 }, { -157, 10, -2 }, { -776, 10, -2 }, { 96, 10, -2 }, { 88, 10, -2 }, { -12, 10, -2 }, { -218, 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 { 945938, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2328, 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, 8, 7, 18, 17, 19, 11, 3, 15, 12, 14, 9, 2, 10, 16, 6, 4, 13, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.57", "10 0.09", "11 -0.15", "12 0.36", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.63", "17 0.18", "18 0.12", "19 -0.15", "2 -0.87", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.1", "24 0.1", "25 0.1", "26 0.1", "27 0.1", "3 -0.63", "30 0.4", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.37", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.55", "5 -0.19", "6 -0.2", "7 -0.2", "8 0.46", "9 0.1" } }, { 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 { 46, 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 { "8", "1 1 acceptor", "1 2 cation", "1 2 donor", "1 3 acceptor", "1 4 donor", "6 17 18 19 20 21 22 rings", "6 3 4 12 16 17 18 rings", "6 9 10 11 13 14 15 rings" } } }, count { heavy-atom 22, 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 8 } } }