PC-Compounds ::= { { id { id cid 61276260 }, 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 }, element { cl, 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, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21 }, aid2 { 19, 9, 5, 8, 25, 9, 12, 28, 6, 9, 22, 7, 23, 24, 8, 10, 11, 14, 26, 15, 27, 13, 29, 30, 16, 31, 32, 15, 33, 34, 17, 18, 19, 35, 20, 36, 21, 21, 37, 38 }, order { single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 5, above 3, top 6, bottom 9, below 22, 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 }, conformers { { x { { 16948, 10, -4 }, { -2611, 10, -4 }, { -2485, 10, -3 }, { 10392, 10, -4 }, { -12151, 10, -4 }, { -11968, 10, -4 }, { -23782, 10, -4 }, { -30725, 10, -4 }, { -1157, 10, -4 }, { -28144, 10, -4 }, { -42432, 10, -4 }, { 22525, 10, -4 }, { 34355, 10, -4 }, { -39821, 10, -4 }, { -46932, 10, -4 }, { 32127, 10, -4 }, { 2625, 10, -3 }, { 35935, 10, -4 }, { 24182, 10, -4 }, { 33869, 10, -4 }, { 2799, 10, -3 }, { -11321, 10, -4 }, { -2784, 10, -4 }, { -13557, 10, -4 }, { -27089, 10, -4 }, { -22716, 10, -4 }, { -48034, 10, -4 }, { 1043, 10, -3 }, { 24718, 10, -4 }, { 20847, 10, -4 }, { 43393, 10, -4 }, { 36411, 10, -4 }, { -43501, 10, -4 }, { -56058, 10, -4 }, { 23306, 10, -4 }, { 40501, 10, -4 }, { 36829, 10, -4 }, { 26438, 10, -4 } }, y { { 29865, 10, -4 }, { -18003, 10, -4 }, { -17897, 10, -4 }, { -22541, 10, -4 }, { -15042, 10, -4 }, { 7, 10, -3 }, { 5077, 10, -4 }, { -5743, 10, -4 }, { -18691, 10, -4 }, { 18101, 10, -4 }, { -3738, 10, -4 }, { -2634, 10, -3 }, { -17394, 10, -4 }, { 2021, 10, -3 }, { 9363, 10, -4 }, { -2924, 10, -4 }, { 5767, 10, -4 }, { 176, 10, -3 }, { 19141, 10, -4 }, { 15135, 10, -4 }, { 23824, 10, -4 }, { -20997, 10, -4 }, { 5028, 10, -4 }, { 1698, 10, -4 }, { -266, 10, -2 }, { 26452, 10, -4 }, { -12084, 10, -4 }, { -22992, 10, -4 }, { -36656, 10, -4 }, { -26277, 10, -4 }, { -21084, 10, -4 }, { -18106, 10, -4 }, { 30322, 10, -4 }, { 11183, 10, -4 }, { 2116, 10, -4 }, { -492, 10, -3 }, { 1878, 10, -3 }, { 34219, 10, -4 } }, z { { -16621, 10, -4 }, { 12412, 10, -4 }, { -2713, 10, -4 }, { -6357, 10, -4 }, { -9252, 10, -4 }, { -12572, 10, -4 }, { -4871, 10, -4 }, { 585, 10, -4 }, { 236, 10, -4 }, { -3182, 10, -4 }, { 7684, 10, -4 }, { 514, 10, -4 }, { -311, 10, -3 }, { 4165, 10, -4 }, { 9539, 10, -4 }, { 542, 10, -4 }, { -8651, 10, -4 }, { 13119, 10, -4 }, { -527, 10, -3 }, { 16498, 10, -4 }, { 7305, 10, -4 }, { -18418, 10, -4 }, { -9384, 10, -4 }, { -23284, 10, -4 }, { 1888, 10, -4 }, { -7471, 10, -4 }, { 11771, 10, -4 }, { -16504, 10, -4 }, { -2442, 10, -4 }, { 1134, 10, -3 }, { 1899, 10, -4 }, { -13872, 10, -4 }, { 5674, 10, -4 }, { 15151, 10, -4 }, { -18465, 10, -4 }, { 20373, 10, -4 }, { 26291, 10, -4 }, { 10079, 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 "03A7006400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 588454, 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 { 35611, 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 { "10366900 7 17458637683043477795", "10382601 240 18261376850828273592", "11045977 3 18115882814904916531", "12173636 292 18201995581791796495", "12422481 6 18050819197246101930", "12633257 1 17676480679122481026", "12788726 201 17401490840883331782", "12925494 130 18125162624614611161", "13965767 371 18266156423300037528", "14026960 21 18409456911729761271", "14178342 30 18266729371821129486", "15295992 7 18335709338176296690", "15420108 30 17986645187674598682", "1601671 61 18411138018307069214", "17810953 82 18199755743530647809", "18186145 218 18060704991615793870", "18981168 100 18265874922242026543", "21475661 188 18262514767690093949", "21864079 5 18265058113957019116", "22749437 52 18340479049481633065", "23227448 37 18343298171979114703", "23503958 8 13696409038019717836", "23559900 14 18262246508443635247", "2637199 183 18116452486408056460", "474 4 18335138717279084055", "49207404 50 18334869345688986451", "5048184 11 18340210815942064452", "508706 21 17824254900499810789", "6287921 2 18410859888271326638", "7097593 13 18408602590868035949", "7808743 9 18052258698321946256", "7832392 63 18341888559206707726" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41821, 10, -2 }, { 861, 10, -2 }, { 331, 10, -2 }, { 135, 10, -2 }, { 521, 10, -2 }, { 27, 10, -2 }, { -7, 10, -2 }, { 28, 10, -1 }, { -289, 10, -2 }, { -185, 10, -2 }, { 55, 10, -2 }, { -66, 10, -2 }, { 59, 10, -2 }, { -1, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 89304, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2329, 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, 34, 44, 71, 47, 64, 59, 89, 52, 95, 86, 56, 87, 13, 54, 68, 20, 36, 92, 53, 49, 3, 40, 80, 26, 24, 22, 60, 8, 46, 17, 12, 85, 38, 39, 84, 51, 15, 25, 4, 69, 37, 74, 88, 43, 61, 58, 2, 10, 77, 65, 23, 67, 82, 75, 79, 83, 97, 35, 19, 28, 27, 5, 73, 57, 94, 16, 45, 96, 30, 7, 21, 70, 14, 31, 41, 93, 55, 50, 11, 63, 62, 42, 9, 29, 90, 48, 66, 91, 18, 76, 32, 81, 33, 78, 72, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.18", "10 -0.15", "11 -0.15", "12 0.3", "13 0.14", "14 -0.15", "15 -0.15", "16 -0.14", "17 -0.15", "18 -0.15", "19 0.18", "2 -0.57", "20 -0.15", "21 -0.15", "25 0.4", "26 0.15", "27 0.15", "28 0.37", "3 -0.87", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.73", "5 0.43", "6 0.14", "7 -0.14", "8 0.1", "9 0.57" } }, { 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 { 56, 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 { "7", "1 2 acceptor", "1 3 cation", "1 3 donor", "1 4 donor", "5 3 5 6 7 8 rings", "6 16 17 18 19 20 21 rings", "6 7 8 10 11 14 15 rings" } } }, count { heavy-atom 21, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }