PC-Compounds ::= { { id { id cid 3168637 }, 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 }, element { s, s, o, o, o, n, n, n, n, c, c, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 12, 12, 14, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 25, 25, 26, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 15, 16, 24, 14, 28, 13, 25, 29, 12, 13, 32, 11, 15, 15, 24, 37, 18, 24, 38, 11, 13, 30, 31, 16, 14, 17, 19, 33, 20, 34, 22, 23, 21, 35, 21, 36, 39, 26, 40, 27, 41, 26, 27, 42, 43, 44, 45, 46, 47, 48, 49 }, order { single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, conformers { { x { { 51088, 10, -4 }, { 6596, 10, -4 }, { -735, 10, -3 }, { 23899, 10, -4 }, { -50717, 10, -4 }, { 12972, 10, -4 }, { 29285, 10, -4 }, { 26742, 10, -4 }, { 4667, 10, -4 }, { 36918, 10, -4 }, { 39876, 10, -4 }, { -604, 10, -4 }, { 23953, 10, -4 }, { -10506, 10, -4 }, { 34009, 10, -4 }, { 52455, 10, -4 }, { -4044, 10, -4 }, { -9266, 10, -4 }, { -23846, 10, -4 }, { -17386, 10, -4 }, { -27286, 10, -4 }, { -16838, 10, -4 }, { -15625, 10, -4 }, { 13143, 10, -4 }, { -37126, 10, -4 }, { -30768, 10, -4 }, { -29554, 10, -4 }, { -18123, 10, -4 }, { -56564, 10, -4 }, { 36402, 10, -4 }, { 45005, 10, -4 }, { 14677, 10, -4 }, { 62084, 10, -4 }, { 2986, 10, -4 }, { -32078, 10, -4 }, { -20083, 10, -4 }, { 32384, 10, -4 }, { 92, 10, -2 }, { -37674, 10, -4 }, { -12539, 10, -4 }, { -9822, 10, -4 }, { -36619, 10, -4 }, { -33854, 10, -4 }, { -25168, 10, -4 }, { -23056, 10, -4 }, { -13806, 10, -4 }, { -6743, 10, -3 }, { -53879, 10, -4 }, { -54173, 10, -4 } }, y { { 18145, 10, -4 }, { 45358, 10, -4 }, { -17949, 10, -4 }, { -26705, 10, -4 }, { 16301, 10, -4 }, { -21576, 10, -4 }, { 4259, 10, -4 }, { 28455, 10, -4 }, { 18923, 10, -4 }, { -19018, 10, -4 }, { -4575, 10, -4 }, { -24228, 10, -4 }, { -22927, 10, -4 }, { -22354, 10, -4 }, { 16514, 10, -4 }, { 1079, 10, -4 }, { -2875, 10, -3 }, { 18272, 10, -4 }, { -25003, 10, -4 }, { -314, 10, -2 }, { -29528, 10, -4 }, { 27654, 10, -4 }, { 823, 10, -3 }, { 29857, 10, -4 }, { 16956, 10, -4 }, { 26997, 10, -4 }, { 7572, 10, -4 }, { -16326, 10, -4 }, { 5767, 10, -4 }, { -22145, 10, -4 }, { -24845, 10, -4 }, { -18252, 10, -4 }, { -3804, 10, -4 }, { -30442, 10, -4 }, { -23766, 10, -4 }, { -34907, 10, -4 }, { 36902, 10, -4 }, { 10124, 10, -4 }, { -3157, 10, -3 }, { 34849, 10, -4 }, { 103, 10, -3 }, { 34155, 10, -4 }, { -392, 10, -4 }, { -8636, 10, -4 }, { -2586, 10, -3 }, { -1277, 10, -3 }, { 674, 10, -3 }, { -4073, 10, -4 }, { 6715, 10, -4 } }, z { { 31, 10, -3 }, { -1991, 10, -4 }, { 22562, 10, -4 }, { -16743, 10, -4 }, { -2, 10, -1 }, { 3393, 10, -4 }, { 559, 10, -4 }, { -865, 10, -4 }, { -86, 10, -3 }, { 2064, 10, -4 }, { 1317, 10, -4 }, { 407, 10, -4 }, { -507, 10, -3 }, { 10051, 10, -4 }, { -17, 10, -4 }, { 1306, 10, -4 }, { -12332, 10, -4 }, { -1159, 10, -4 }, { 6957, 10, -4 }, { -15426, 10, -4 }, { -5781, 10, -4 }, { 5855, 10, -4 }, { -8461, 10, -4 }, { -1272, 10, -4 }, { -1736, 10, -4 }, { 5566, 10, -4 }, { -8749, 10, -4 }, { 31759, 10, -4 }, { -9643, 10, -4 }, { 12563, 10, -4 }, { -2518, 10, -4 }, { 12861, 10, -4 }, { 1821, 10, -4 }, { -20357, 10, -4 }, { 13906, 10, -4 }, { -25346, 10, -4 }, { -1163, 10, -4 }, { -3221, 10, -4 }, { -8208, 10, -4 }, { 12736, 10, -4 }, { -14152, 10, -4 }, { 11278, 10, -4 }, { -1472, 10, -3 }, { 28406, 10, -4 }, { 33937, 10, -4 }, { 41173, 10, -4 }, { -8708, 10, -4 }, { -5648, 10, -4 }, { -2029, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0030597D00000006" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1096597, 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 { 55853, 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 18339642355856455556", "10816530 90 17976782628608232895", "1100329 8 18411131471985957213", "11135609 187 18410003326107267501", "11513181 2 18060700567636398198", "12156800 1 15248114858899146262", "12422481 6 18120967072767635395", "12633257 1 18189041041562027938", "13122387 1 18194399979315009388", "13140716 1 18409720782173550472", "13402501 40 18408323272249497312", "1361 2 18341329990219836621", "14725015 67 17974842874651612128", "14790565 3 18197216941106908941", "15664445 248 17474103203642151937", "15968369 153 18128244791602491211", "17492 54 18264193752136806855", "19591789 44 18267018354205761197", "19930381 70 18052537664747177159", "20737093 15 17838293521726050613", "20764821 26 18267302208631147204", "21133410 90 17131264787379188305", "21197605 99 18411422855916430183", "22113638 7 18411131442011006420", "23227448 37 18411980265109014247", "23559900 14 18268420416030646721", "3027735 51 18051692449638001539", "338550 245 18262519328539148252", "38695281 34 18339638924489199093", "392239 28 18265059029112055555", "463206 1 18410852174600130044", "5081480 168 17271484277320563878", "5171179 24 17697871819723165496", "6287921 2 17697880267923264739", "653340 110 18055060228158636472" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56697, 10, -2 }, { 913, 10, -2 }, { 568, 10, -2 }, { 151, 10, -2 }, { 315, 10, -2 }, { 155, 10, -2 }, { 115, 10, -2 }, { 323, 10, -2 }, { -113, 10, -2 }, { -88, 10, -2 }, { -63, 10, -2 }, { -126, 10, -2 }, { -148, 10, -2 }, { 41, 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 { 1187657, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3225, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 6, 67, 70, 116, 18, 123, 171, 93, 89, 33, 176, 46, 7, 164, 34, 163, 108, 166, 40, 150, 47, 82, 156, 10, 130, 84, 145, 154, 43, 107, 111, 45, 110, 8, 160, 168, 17, 143, 113, 66, 128, 105, 76, 172, 115, 75, 65, 109, 151, 96, 144, 138, 159, 79, 129, 68, 55, 35, 25, 139, 88, 51, 157, 23, 133, 19, 41, 32, 175, 106, 78, 117, 52, 112, 140, 74, 86, 90, 81, 73, 57, 158, 126, 100, 22, 63, 102, 59, 137, 53, 141, 61, 80, 42, 21, 121, 83, 36, 149, 48, 147, 104, 162, 127, 71, 173, 132, 135, 29, 122, 27, 77, 167, 136, 169, 142, 125, 152, 56, 12, 174, 95, 3, 62, 38, 170, 49, 99, 131, 4, 119, 13, 9, 134, 148, 118, 37, 1, 91, 94, 20, 120, 5, 72, 153, 98, 69, 101, 30, 24, 58, 26, 124, 97, 39, 92, 114, 31, 54, 14, 44, 87, 60, 103, 50, 146, 2, 11, 64, 165, 85, 155, 161, 16, 28, 15 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.08", "10 0.24", "11 0.05", "12 0.12", "13 0.57", "14 0.08", "15 0.44", "16 -0.11", "17 -0.15", "18 0.12", "19 -0.15", "2 -0.38", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.5", "25 0.08", "26 -0.15", "27 -0.15", "28 0.28", "29 0.28", "3 -0.36", "32 0.37", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.37", "38 0.37", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 -0.36", "6 -0.55", "7 -0.57", "8 -0.49", "9 -0.55" } }, { 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 { 1, 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 8 donor", "1 9 donor", "3 7 8 15 cation", "5 1 7 11 15 16 rings", "6 12 14 17 19 20 21 rings", "6 18 22 23 25 26 27 rings" } } }, count { heavy-atom 29, 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 10 } } }