PC-Compounds ::= { { id { id cid 24982336 }, 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 }, element { cl, s, f, f, f, o, o, 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, 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 } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 4, 5, 6, 6, 9, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 25, 25, 25, 27, 27, 27, 28, 28, 28, 30, 30, 31, 31, 32, 32, 33, 33, 34, 35 }, aid2 { 34, 7, 8, 11, 19, 36, 36, 36, 17, 18, 26, 29, 15, 16, 22, 26, 49, 25, 27, 28, 29, 30, 57, 17, 37, 38, 18, 39, 40, 41, 42, 43, 44, 20, 21, 22, 45, 23, 46, 24, 24, 47, 48, 26, 50, 51, 29, 52, 53, 54, 55, 56, 31, 33, 32, 58, 34, 36, 35, 59, 35, 60 }, order { single, double, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, conformers { { x { { -12132, 10, -4 }, { -40438, 10, -4 }, { 26305, 10, -4 }, { 5259, 10, -4 }, { 1553, 10, -3 }, { -39811, 10, -4 }, { -4921, 10, -3 }, { -4012, 10, -3 }, { 29358, 10, -4 }, { 42803, 10, -4 }, { -42955, 10, -4 }, { 10773, 10, -4 }, { 45615, 10, -4 }, { 25442, 10, -4 }, { -33479, 10, -4 }, { -44686, 10, -4 }, { -3855, 10, -3 }, { -49282, 10, -4 }, { -23983, 10, -4 }, { -13107, 10, -4 }, { -2186, 10, -3 }, { -109, 10, -4 }, { -886, 10, -3 }, { 2016, 10, -4 }, { 32935, 10, -4 }, { 24468, 10, -4 }, { 43916, 10, -4 }, { 55658, 10, -4 }, { 37581, 10, -4 }, { 16535, 10, -4 }, { 19569, 10, -4 }, { 10788, 10, -4 }, { 4719, 10, -4 }, { -1028, 10, -4 }, { -4061, 10, -4 }, { 14402, 10, -4 }, { -2358, 10, -3 }, { -32769, 10, -4 }, { -52175, 10, -4 }, { -35144, 10, -4 }, { -48226, 10, -4 }, { -31442, 10, -4 }, { -50051, 10, -4 }, { -59127, 10, -4 }, { -14668, 10, -4 }, { -30174, 10, -4 }, { -7217, 10, -4 }, { 11761, 10, -4 }, { 8332, 10, -4 }, { 34518, 10, -4 }, { 27641, 10, -4 }, { 38454, 10, -4 }, { 5369, 10, -3 }, { 52713, 10, -4 }, { 65322, 10, -4 }, { 57307, 10, -4 }, { 22384, 10, -4 }, { 28568, 10, -4 }, { 2223, 10, -4 }, { -13217, 10, -4 } }, y { { 43492, 10, -4 }, { -21342, 10, -4 }, { 35619, 10, -4 }, { 38814, 10, -4 }, { 51518, 10, -4 }, { 11699, 10, -4 }, { -18245, 10, -4 }, { -34612, 10, -4 }, { -16372, 10, -4 }, { 2428, 10, -4 }, { -9903, 10, -4 }, { -26106, 10, -4 }, { -26295, 10, -4 }, { -645, 10, -4 }, { -10752, 10, -4 }, { 4226, 10, -4 }, { -1762, 10, -4 }, { 12588, 10, -4 }, { -17107, 10, -4 }, { -23282, 10, -4 }, { -7582, 10, -4 }, { -19931, 10, -4 }, { -4231, 10, -4 }, { -10405, 10, -4 }, { -32907, 10, -4 }, { -24073, 10, -4 }, { -15807, 10, -4 }, { -35992, 10, -4 }, { -3592, 10, -4 }, { 9917, 10, -4 }, { 18843, 10, -4 }, { 29251, 10, -4 }, { 11401, 10, -4 }, { 30736, 10, -4 }, { 2181, 10, -3 }, { 38602, 10, -4 }, { -7216, 10, -4 }, { -21038, 10, -4 }, { 4866, 10, -4 }, { 8153, 10, -4 }, { -5196, 10, -4 }, { -1771, 10, -4 }, { 23111, 10, -4 }, { 9384, 10, -4 }, { -30704, 10, -4 }, { -262, 10, -3 }, { 3209, 10, -4 }, { -7256, 10, -4 }, { -32953, 10, -4 }, { -42139, 10, -4 }, { -35662, 10, -4 }, { -19361, 10, -4 }, { -1233, 10, -3 }, { -41006, 10, -4 }, { -31086, 10, -4 }, { -43627, 10, -4 }, { -6661, 10, -4 }, { 18113, 10, -4 }, { 4506, 10, -4 }, { 22839, 10, -4 } }, z { { 3023, 10, -4 }, { -7323, 10, -4 }, { -17853, 10, -4 }, { -2201, 10, -3 }, { -7657, 10, -4 }, { 23216, 10, -4 }, { -18412, 10, -4 }, { -1551, 10, -4 }, { -14193, 10, -4 }, { 64, 10, -4 }, { 5165, 10, -4 }, { -3554, 10, -4 }, { 5743, 10, -4 }, { 15568, 10, -4 }, { 16663, 10, -4 }, { 688, 10, -4 }, { 27852, 10, -4 }, { 12549, 10, -4 }, { -12115, 10, -4 }, { -5939, 10, -4 }, { -22082, 10, -4 }, { -9729, 10, -4 }, { -25871, 10, -4 }, { -19694, 10, -4 }, { 3008, 10, -4 }, { -599, 10, -3 }, { 15825, 10, -4 }, { 10176, 10, -4 }, { 9391, 10, -4 }, { 12503, 10, -4 }, { 2223, 10, -4 }, { -795, 10, -4 }, { 19768, 10, -4 }, { 647, 10, -3 }, { 16752, 10, -4 }, { -11881, 10, -4 }, { 13626, 10, -4 }, { 20315, 10, -4 }, { -7257, 10, -4 }, { -2965, 10, -4 }, { 31705, 10, -4 }, { 36175, 10, -4 }, { 9638, 10, -4 }, { 16162, 10, -4 }, { 1851, 10, -4 }, { -27007, 10, -4 }, { -33613, 10, -4 }, { -23148, 10, -4 }, { 357, 10, -3 }, { -2722, 10, -4 }, { 12208, 10, -4 }, { 24641, 10, -4 }, { 19435, 10, -4 }, { 19466, 10, -4 }, { 11791, 10, -4 }, { 2491, 10, -4 }, { 23182, 10, -4 }, { -3696, 10, -4 }, { 27792, 10, -4 }, { 22515, 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 "017D334000000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 818217, 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 { 55846, 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 { "10688039 33 18338499856107125258", "10838868 49 17390515086571207297", "11285246 1 12615819872398627544", "11513181 2 16630251286107666127", "12156800 1 17906480751889988228", "12422481 6 17845086273442851258", "12633046 712 17894922844826103315", "133893 2 18339081613574350647", "13642711 20 17611786613514576288", "151778 21 17831847324109018950", "15264996 154 18057900214958818231", "15276724 80 18270956853034842962", "16993438 75 17687175396586822196", "19319366 153 17620751025914737365", "20739085 24 18341891896644300722", "20764821 26 18341060623125673101", "35225 105 17393023059909422853", "469060 322 18266736892309059802", "474144 1 18199477730233773785", "5080951 261 17758375406531865936", "513202 73 18048878494435129178" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 67549, 10, -2 }, { 965, 10, -2 }, { 603, 10, -2 }, { 246, 10, -2 }, { 32, 10, -2 }, { 634, 10, -2 }, { -11, 10, -2 }, { -919, 10, -2 }, { 44, 10, -1 }, { 252, 10, -2 }, { -217, 10, -2 }, { -145, 10, -2 }, { 46, 10, -2 }, { -257, 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 { 1408754, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3865, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 4, 24, 211, 175, 155, 188, 201, 144, 153, 98, 18, 192, 97, 51, 96, 179, 154, 129, 57, 101, 140, 133, 168, 21, 61, 162, 198, 124, 78, 158, 90, 173, 111, 1, 100, 121, 174, 208, 2, 115, 65, 138, 186, 87, 106, 43, 36, 99, 118, 126, 69, 62, 23, 7, 149, 139, 172, 125, 81, 185, 194, 68, 113, 53, 132, 8, 112, 94, 85, 83, 200, 40, 145, 182, 52, 151, 206, 19, 17, 159, 197, 119, 114, 164, 16, 131, 86, 166, 171, 202, 177, 9, 181, 137, 120, 32, 48, 105, 178, 187, 134, 213, 183, 142, 157, 147, 63, 70, 45, 160, 209, 55, 146, 15, 84, 163, 20, 203, 41, 34, 152, 190, 189, 180, 148, 76, 3, 93, 6, 59, 66, 104, 122, 27, 205, 60, 135, 207, 80, 170, 44, 64, 176, 67, 169, 5, 28, 49, 116, 75, 204, 130, 109, 54, 110, 50, 199, 89, 91, 210, 184, 46, 102, 161, 150, 73, 82, 136, 38, 13, 143, 74, 212, 191, 56, 193, 26, 71, 31, 10, 33, 58, 123, 128, 167, 196, 165, 117, 95, 79, 103, 195, 108, 42, 11, 127, 107, 14, 39, 72, 30, 141, 92, 77, 47, 156, 25, 35, 29, 88, 12, 37, 22 } } } } }, 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 -0.18", "10 -0.57", "11 -0.85", "12 -0.55", "13 -0.81", "14 -0.55", "15 0.36", "16 0.36", "17 0.28", "18 0.28", "19 -0.01", "2 1.45", "20 -0.15", "21 -0.15", "22 0.12", "23 -0.15", "24 -0.15", "25 0.33", "26 0.57", "27 0.33", "28 0.27", "29 0.57", "3 -0.34", "30 0.12", "31 -0.15", "32 -0.14", "33 -0.15", "34 0.18", "35 -0.15", "36 1.16", "4 -0.34", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.37", "5 -0.34", "57 0.37", "58 0.15", "59 0.15", "6 -0.56", "60 0.15", "7 -0.65", "8 -0.65", "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 { 122, 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 10 acceptor", "1 12 donor", "1 13 cation", "1 14 donor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "6 19 20 21 22 23 24 rings", "6 30 31 32 33 34 35 rings", "6 6 11 15 16 17 18 rings" } } }, count { heavy-atom 36, 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 4 } } }