PC-Compounds ::= { { id { id cid 70176377 }, 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, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, element { o, o, n, n, n, n, n, c, c, c, c, c, c, 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, 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, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 14, 14, 14, 15, 15, 15, 16, 16, 16, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 28, 29, 30, 30, 31, 31, 32, 32, 33 }, aid2 { 13, 17, 10, 11, 40, 13, 14, 43, 12, 45, 46, 17, 19, 51, 26, 29, 9, 11, 12, 34, 10, 35, 36, 13, 37, 38, 39, 41, 42, 15, 17, 44, 16, 47, 48, 18, 49, 50, 20, 21, 22, 52, 53, 23, 54, 24, 55, 25, 26, 27, 56, 27, 57, 28, 58, 59, 60, 29, 30, 31, 32, 61, 33, 62, 33, 63, 64 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 8, above 9, top 11, bottom 12, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 3, top 9, bottom 13, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 4, top 17, bottom 15, below 44, parity counterclockwise, 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, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, conformers { { x { { 39837, 10, -4 }, { 753, 10, -4 }, { 59574, 10, -4 }, { 2323, 10, -3 }, { 73181, 10, -4 }, { -10646, 10, -4 }, { -46311, 10, -4 }, { 59686, 10, -4 }, { 45787, 10, -4 }, { 46234, 10, -4 }, { 64488, 10, -4 }, { 59715, 10, -4 }, { 36322, 10, -4 }, { 11835, 10, -4 }, { 8257, 10, -4 }, { 4443, 10, -4 }, { 22, 10, -3 }, { 1449, 10, -4 }, { -22742, 10, -4 }, { -11553, 10, -4 }, { 1168, 10, -3 }, { -32745, 10, -4 }, { -14326, 10, -4 }, { 8908, 10, -4 }, { -37736, 10, -4 }, { -37318, 10, -4 }, { -4095, 10, -4 }, { -47069, 10, -4 }, { -51137, 10, -4 }, { -52311, 10, -4 }, { -60411, 10, -4 }, { -61571, 10, -4 }, { -65626, 10, -4 }, { 66069, 10, -4 }, { 38067, 10, -4 }, { 43834, 10, -4 }, { 44466, 10, -4 }, { 60205, 10, -4 }, { 75391, 10, -4 }, { 59429, 10, -4 }, { 55722, 10, -4 }, { 53273, 10, -4 }, { 21518, 10, -4 }, { 1442, 10, -3 }, { 79217, 10, -4 }, { 73051, 10, -4 }, { 64, 10, -4 }, { 16864, 10, -4 }, { -431, 10, -3 }, { 12514, 10, -4 }, { -1015, 10, -3 }, { -20154, 10, -4 }, { -27049, 10, -4 }, { -196, 10, -2 }, { 21853, 10, -4 }, { -24451, 10, -4 }, { 16874, 10, -4 }, { -34401, 10, -4 }, { -33834, 10, -4 }, { -6254, 10, -4 }, { -49195, 10, -4 }, { -63748, 10, -4 }, { -65594, 10, -4 }, { -72848, 10, -4 } }, y { { 15208, 10, -4 }, { 28461, 10, -4 }, { 17744, 10, -4 }, { 16055, 10, -4 }, { -20712, 10, -4 }, { 22938, 10, -4 }, { 18507, 10, -4 }, { -304, 10, -4 }, { 5942, 10, -4 }, { 1774, 10, -3 }, { 3951, 10, -4 }, { -15363, 10, -4 }, { 16271, 10, -4 }, { 14515, 10, -4 }, { -233, 10, -4 }, { -7709, 10, -4 }, { 22647, 10, -4 }, { -22235, 10, -4 }, { 30275, 10, -4 }, { -26204, 10, -4 }, { -31699, 10, -4 }, { 21898, 10, -4 }, { -39636, 10, -4 }, { -45132, 10, -4 }, { 10148, 10, -4 }, { 256, 10, -2 }, { -491, 10, -2 }, { 2494, 10, -4 }, { 7109, 10, -4 }, { -945, 10, -3 }, { -497, 10, -4 }, { -16859, 10, -4 }, { -12371, 10, -4 }, { 4401, 10, -4 }, { -1381, 10, -4 }, { 9281, 10, -4 }, { 27264, 10, -4 }, { -2302, 10, -4 }, { 3679, 10, -4 }, { 20853, 10, -4 }, { -17819, 10, -4 }, { -20249, 10, -4 }, { 16942, 10, -4 }, { 189, 10, -2 }, { -1651, 10, -3 }, { -30715, 10, -4 }, { -1101, 10, -4 }, { -5268, 10, -4 }, { -3049, 10, -4 }, { -7057, 10, -4 }, { 18029, 10, -4 }, { 39279, 10, -4 }, { 33527, 10, -4 }, { -1892, 10, -3 }, { -28722, 10, -4 }, { -42723, 10, -4 }, { -525, 10, -2 }, { 6892, 10, -4 }, { 34663, 10, -4 }, { -59558, 10, -4 }, { -13058, 10, -4 }, { 2801, 10, -4 }, { -26086, 10, -4 }, { -18088, 10, -4 } }, z { { 1833, 10, -3 }, { -5755, 10, -4 }, { 1677, 10, -4 }, { 2027, 10, -4 }, { -14034, 10, -4 }, { 13686, 10, -4 }, { -16331, 10, -4 }, { -13268, 10, -4 }, { -14177, 10, -4 }, { -4503, 10, -4 }, { 505, 10, -4 }, { -15253, 10, -4 }, { 661, 10, -3 }, { 10694, 10, -4 }, { 12887, 10, -4 }, { 36, 10, -4 }, { 5064, 10, -4 }, { 2783, 10, -4 }, { 10776, 10, -4 }, { 5903, 10, -4 }, { 2201, 10, -4 }, { 3348, 10, -4 }, { 8443, 10, -4 }, { 4741, 10, -4 }, { 8782, 10, -4 }, { -9136, 10, -4 }, { 7861, 10, -4 }, { 1661, 10, -4 }, { -11032, 10, -4 }, { 6885, 10, -4 }, { -18101, 10, -4 }, { -402, 10, -4 }, { -12909, 10, -4 }, { -20893, 10, -4 }, { -1154, 10, -3 }, { -2443, 10, -3 }, { -9612, 10, -4 }, { 8432, 10, -4 }, { 1381, 10, -4 }, { 11368, 10, -4 }, { -25159, 10, -4 }, { -7855, 10, -4 }, { -7952, 10, -4 }, { 20422, 10, -4 }, { -2109, 10, -3 }, { -15974, 10, -4 }, { 2013, 10, -3 }, { 17498, 10, -4 }, { -4657, 10, -4 }, { -7363, 10, -4 }, { 22561, 10, -4 }, { 509, 10, -3 }, { 20312, 10, -4 }, { 6405, 10, -4 }, { -202, 10, -4 }, { 10877, 10, -4 }, { 4293, 10, -4 }, { 18617, 10, -4 }, { -13993, 10, -4 }, { 984, 10, -3 }, { 16663, 10, -4 }, { -27923, 10, -4 }, { 3665, 10, -4 }, { -18664, 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 "042ECE7900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 72091, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 66004, 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 { "11135926 11 18337107857280253789", "11136131 41 18115855318450935346", "11227688 84 18271514326424791013", "11578080 2 17824813439769622181", "11991303 11 17895485820338253442", "13782708 43 17989207023538232828", "14117953 113 18261947553503606405", "14251757 5 18191588759689149963", "14784336 7 18058730179260864112", "14931854 50 18339909477579802229", "15183329 4 18343023298393245478", "15351339 4 18411416168599700850", "16067689 391 18059584537569962007", "16114785 44 15183708882064844425", "17627616 140 18336261237226474219", "18681886 176 18187918551401237497", "19958102 18 18408889546613016516", "20028762 73 18272650190027713869", "20775438 99 17840848987267590012", "21344244 181 18342739645383176214", "21796203 349 16828444665211114419", "21814621 53 15625663778734082482", "3383291 50 18412825794130695026", "340366 18 17970069048287778596", "4280585 95 17615105708364419219", "437795 70 18056194911020372447", "484989 97 18411147926601890366", "563151 248 17344660104737992585", "59755656 215 18411696612504477127" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 64248, 10, -2 }, { 1704, 10, -2 }, { 532, 10, -2 }, { 153, 10, -2 }, { 887, 10, -2 }, { 634, 10, -2 }, { 33, 10, -2 }, { -146, 10, -2 }, { 959, 10, -2 }, { -6, 10, -1 }, { -159, 10, -2 }, { 0, 10, 0 }, { -28, 10, -2 }, { 14, 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 { 1373785, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3548, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 73, 83, 64, 117, 106, 37, 12, 43, 51, 61, 47, 91, 49, 124, 94, 113, 20, 14, 10, 129, 7, 60, 48, 67, 53, 114, 88, 30, 101, 85, 82, 105, 38, 39, 123, 68, 21, 55, 58, 121, 45, 122, 66, 100, 16, 4, 28, 99, 56, 74, 109, 81, 13, 22, 71, 26, 111, 104, 86, 110, 108, 70, 63, 33, 87, 57, 84, 118, 32, 3, 78, 50, 46, 59, 25, 27, 97, 24, 17, 72, 128, 36, 89, 95, 127, 112, 116, 29, 11, 19, 34, 65, 75, 42, 107, 79, 119, 96, 44, 2, 77, 62, 76, 40, 80, 6, 18, 52, 15, 102, 92, 98, 130, 125, 126, 23, 9, 69, 31, 120, 103, 90, 41, 115, 8, 35, 54, 5, 93 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "45", "1 -0.57", "10 0.33", "11 0.27", "12 0.27", "13 0.57", "14 0.36", "16 0.14", "17 0.57", "18 -0.14", "19 0.44", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.14", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.16", "27 -0.15", "29 0.31", "3 -0.9", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "4 -0.73", "40 0.36", "43 0.37", "45 0.36", "46 0.36", "5 -0.99", "51 0.37", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.73", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "7 -0.62" } }, { 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 { 12, 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 { "13", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 3 donor", "1 4 donor", "1 5 cation", "1 5 donor", "1 6 donor", "1 7 acceptor", "5 3 8 9 10 11 rings", "6 18 20 21 23 24 27 rings", "6 28 29 30 31 32 33 rings", "6 7 22 25 26 28 29 rings" } } }, count { heavy-atom 33, 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 4 } } }