PC-Compounds ::= { { id { id cid 50897768 }, 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 }, element { o, o, o, o, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 12, 12, 12, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 22, 23, 23, 24, 24, 25, 26, 27, 27, 27, 29, 29, 29, 30, 30, 31, 31, 32, 33, 33, 34, 34, 34 }, aid2 { 11, 13, 33, 34, 28, 8, 11, 12, 10, 11, 13, 27, 28, 55, 9, 15, 13, 17, 14, 35, 36, 16, 37, 38, 19, 20, 18, 39, 23, 24, 21, 40, 21, 41, 25, 42, 26, 43, 44, 25, 26, 28, 30, 45, 31, 46, 47, 48, 29, 49, 50, 33, 51, 52, 32, 53, 32, 54, 56, 57, 58, 59, 60, 61 }, order { double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, 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, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, conformers { { x { { 14493, 10, -4 }, { 24668, 10, -4 }, { -57725, 10, -4 }, { -53856, 10, -4 }, { 29404, 10, -4 }, { 19114, 10, -4 }, { -47404, 10, -4 }, { 36513, 10, -4 }, { 34895, 10, -4 }, { 9752, 10, -4 }, { 20576, 10, -4 }, { 3137, 10, -3 }, { 25845, 10, -4 }, { -4522, 10, -4 }, { 45275, 10, -4 }, { 23908, 10, -4 }, { 41815, 10, -4 }, { 52171, 10, -4 }, { -8857, 10, -4 }, { -13449, 10, -4 }, { 50442, 10, -4 }, { -31046, 10, -4 }, { 30841, 10, -4 }, { 10038, 10, -4 }, { -22119, 10, -4 }, { -26711, 10, -4 }, { -60555, 10, -4 }, { -44871, 10, -4 }, { -63742, 10, -4 }, { 23904, 10, -4 }, { 3101, 10, -4 }, { 10034, 10, -4 }, { -54084, 10, -4 }, { -49215, 10, -4 }, { 11441, 10, -4 }, { 1171, 10, -3 }, { 42099, 10, -4 }, { 27741, 10, -4 }, { 47533, 10, -4 }, { 40609, 10, -4 }, { 58976, 10, -4 }, { -2108, 10, -4 }, { -10218, 10, -4 }, { 55811, 10, -4 }, { 41609, 10, -4 }, { 4434, 10, -4 }, { -25146, 10, -4 }, { -33496, 10, -4 }, { -68015, 10, -4 }, { -60894, 10, -4 }, { -73975, 10, -4 }, { -63574, 10, -4 }, { 29294, 10, -4 }, { -7701, 10, -4 }, { -39724, 10, -4 }, { 4631, 10, -4 }, { -43805, 10, -4 }, { -54571, 10, -4 }, { -38852, 10, -4 }, { -49923, 10, -4 }, { -52453, 10, -4 } }, y { { 8954, 10, -4 }, { 33054, 10, -4 }, { -33284, 10, -4 }, { 19888, 10, -4 }, { -103, 10, -4 }, { 2105, 10, -3 }, { 8028, 10, -4 }, { 956, 10, -4 }, { 12248, 10, -4 }, { 31441, 10, -4 }, { 9875, 10, -4 }, { -12005, 10, -4 }, { 23063, 10, -4 }, { 27455, 10, -4 }, { -9112, 10, -4 }, { -23876, 10, -4 }, { 13505, 10, -4 }, { -788, 10, -3 }, { 24486, 10, -4 }, { 26723, 10, -4 }, { 3429, 10, -4 }, { 2005, 10, -3 }, { -35428, 10, -4 }, { -23349, 10, -4 }, { 20785, 10, -4 }, { 2302, 10, -3 }, { 3161, 10, -4 }, { 16181, 10, -4 }, { -10235, 10, -4 }, { -46453, 10, -4 }, { -34372, 10, -4 }, { -45925, 10, -4 }, { -21267, 10, -4 }, { -4406, 10, -3 }, { 33403, 10, -4 }, { 4089, 10, -3 }, { -13909, 10, -4 }, { -10146, 10, -4 }, { -17954, 10, -4 }, { 22269, 10, -4 }, { -15727, 10, -4 }, { 25143, 10, -4 }, { 28994, 10, -4 }, { 4417, 10, -4 }, { -36153, 10, -4 }, { -14485, 10, -4 }, { 18884, 10, -4 }, { 22462, 10, -4 }, { 1059, 10, -3 }, { 2298, 10, -4 }, { -13227, 10, -4 }, { -926, 10, -3 }, { -5547, 10, -3 }, { -33968, 10, -4 }, { 4703, 10, -4 }, { -54514, 10, -4 }, { -18649, 10, -4 }, { -22774, 10, -4 }, { -41876, 10, -4 }, { -46034, 10, -4 }, { -52993, 10, -4 } }, z { { -24825, 10, -4 }, { 13601, 10, -4 }, { 4965, 10, -4 }, { -838, 10, -3 }, { -9614, 10, -4 }, { -5592, 10, -4 }, { 10472, 10, -4 }, { 27, 10, -2 }, { 10739, 10, -4 }, { -9808, 10, -4 }, { -14101, 10, -4 }, { -1789, 10, -3 }, { 654, 10, -3 }, { -7405, 10, -4 }, { 7133, 10, -4 }, { -12521, 10, -4 }, { 22888, 10, -4 }, { 19225, 10, -4 }, { 5516, 10, -4 }, { -18098, 10, -4 }, { 27103, 10, -4 }, { -2948, 10, -4 }, { -8909, 10, -4 }, { -11142, 10, -4 }, { 7745, 10, -4 }, { -15869, 10, -4 }, { 13975, 10, -4 }, { -62, 10, -3 }, { 7471, 10, -4 }, { -3918, 10, -4 }, { -6149, 10, -4 }, { -2537, 10, -4 }, { 11628, 10, -4 }, { 8625, 10, -4 }, { -20472, 10, -4 }, { -4607, 10, -4 }, { -19124, 10, -4 }, { -28078, 10, -4 }, { 1352, 10, -4 }, { 29203, 10, -4 }, { 22407, 10, -4 }, { 13999, 10, -4 }, { -28222, 10, -4 }, { 36488, 10, -4 }, { -1015, 10, -3 }, { -13963, 10, -4 }, { 18, 10, -1 }, { -24342, 10, -4 }, { 10954, 10, -4 }, { 24887, 10, -4 }, { 1005, 10, -3 }, { -346, 10, -3 }, { -1162, 10, -4 }, { -5089, 10, -4 }, { 16203, 10, -4 }, { 1334, 10, -4 }, { 8878, 10, -4 }, { 22476, 10, -4 }, { 5866, 10, -4 }, { 19365, 10, -4 }, { 3217, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0308A36800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 91277, 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 { 45698, 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 { "10794284 68 17756431822599716496", "10864689 126 17975699390310502871", "11070050 100 17774424049970519952", "11443803 9 17896060857373599396", "12422481 6 18412544336259513139", "13561361 72 18409731785320866475", "14040221 275 18198032912421895266", "14950920 106 17773324422304760689", "15399243 27 17968669314489032555", "17909252 39 17979923700667324498", "19611394 137 17619619191018226666", "1979834 28 18412267211789430105", "20764821 26 18265902547804386887", "20775530 9 17688322187198592854", "23572383 38 18336259038524413285", "24941158 1 16557930942892299982", "25222932 49 17895463800309718704", "354706 109 18121481476742307481", "373842 8 18338519776339874763", "392239 28 17774704412150065824", "437795 96 18408882941470812463", "44426695 316 17484267483639246803", "463206 1 18122634851127889239", "50080093 196 18195244653702462879", "50742298 180 17899415578371137003", "59444896 2 17461726388165015876", "6176135 31 18411707612522501171", "86090 222 18339931415376373346" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 66128, 10, -2 }, { 1345, 10, -2 }, { 637, 10, -2 }, { 212, 10, -2 }, { 1936, 10, -2 }, { 739, 10, -2 }, { 32, 10, -2 }, { 523, 10, -2 }, { 853, 10, -2 }, { 183, 10, -2 }, { -105, 10, -2 }, { -211, 10, -2 }, { -7, 10, -1 }, { 353, 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 { 1426511, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3606, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 201, 43, 172, 58, 159, 167, 26, 121, 96, 183, 170, 130, 203, 180, 100, 175, 177, 199, 44, 210, 185, 52, 116, 111, 169, 189, 200, 105, 85, 112, 198, 134, 178, 141, 110, 120, 160, 202, 124, 153, 207, 133, 148, 138, 171, 88, 90, 190, 108, 16, 204, 12, 39, 176, 113, 117, 164, 173, 142, 197, 89, 195, 98, 127, 151, 81, 154, 35, 215, 161, 87, 145, 156, 131, 86, 211, 80, 186, 147, 72, 213, 47, 181, 155, 31, 97, 21, 214, 19, 212, 188, 125, 157, 75, 99, 101, 27, 59, 206, 102, 196, 192, 208, 71, 93, 82, 152, 67, 193, 20, 166, 104, 18, 78, 63, 34, 143, 146, 184, 103, 60, 65, 128, 46, 62, 139, 162, 8, 68, 30, 54, 74, 119, 92, 9, 50, 187, 77, 149, 32, 179, 36, 163, 41, 29, 209, 123, 168, 17, 42, 15, 76, 73, 53, 165, 158, 106, 126, 132, 174, 66, 14, 70, 83, 61, 150, 118, 140, 135, 37, 3, 56, 45, 95, 79, 23, 122, 115, 7, 5, 191, 84, 33, 129, 57, 94, 49, 2, 107, 136, 28, 91, 205, 40, 55, 22, 144, 109, 38, 13, 48, 51, 194, 4, 25, 137, 10, 64, 182, 114, 69, 6, 11, 24 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "47", "1 -0.57", "10 0.44", "11 0.69", "12 0.44", "13 0.54", "14 -0.14", "15 -0.15", "16 -0.14", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.09", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.3", "28 0.54", "3 -0.56", "30 -0.15", "31 -0.15", "32 -0.15", "33 0.28", "34 0.28", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.48", "53 0.15", "54 0.15", "55 0.37", "56 0.15", "6 -0.42", "7 -0.73", "8 0.12", "9 0.09" } }, { 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 7 donor", "6 14 19 20 22 25 26 rings", "6 16 23 24 30 31 32 rings", "6 5 6 8 9 11 13 rings", "6 8 9 15 17 18 21 rings" } } }, count { heavy-atom 34, 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 2 } } }