PC-Compounds ::= { { id { id cid 53245632 }, 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 { 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 13, 13, 13, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 23, 24, 25, 26, 26, 27, 28, 28, 28, 30, 30, 30, 31, 31, 32, 32, 33, 34, 34, 34 }, aid2 { 12, 14, 32, 34, 29, 9, 12, 13, 11, 12, 14, 28, 29, 53, 27, 33, 10, 16, 14, 17, 15, 35, 36, 18, 37, 38, 19, 20, 21, 39, 22, 40, 26, 27, 24, 41, 25, 42, 22, 43, 44, 24, 25, 29, 45, 46, 31, 47, 48, 30, 49, 50, 32, 51, 52, 33, 54, 55, 56, 57, 58, 59, 60 }, order { double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, 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 }, conformers { { x { { 14419, 10, -4 }, { 2451, 10, -3 }, { -57668, 10, -4 }, { -53967, 10, -4 }, { 29356, 10, -4 }, { 18998, 10, -4 }, { -4748, 10, -3 }, { 24566, 10, -4 }, { 3646, 10, -3 }, { 34804, 10, -4 }, { 9603, 10, -4 }, { 20497, 10, -4 }, { 31362, 10, -4 }, { 25721, 10, -4 }, { -4658, 10, -4 }, { 45254, 10, -4 }, { 41718, 10, -4 }, { 23937, 10, -4 }, { -8986, 10, -4 }, { -13581, 10, -4 }, { 52144, 10, -4 }, { 50377, 10, -4 }, { -31159, 10, -4 }, { -22236, 10, -4 }, { -26832, 10, -4 }, { 10112, 10, -4 }, { 30641, 10, -4 }, { -60616, 10, -4 }, { -44972, 10, -4 }, { -63759, 10, -4 }, { 3505, 10, -4 }, { -54067, 10, -4 }, { 11121, 10, -4 }, { -49124, 10, -4 }, { 11288, 10, -4 }, { 1153, 10, -3 }, { 42095, 10, -4 }, { 27729, 10, -4 }, { 47514, 10, -4 }, { 40483, 10, -4 }, { -2241, 10, -4 }, { -10356, 10, -4 }, { 58968, 10, -4 }, { 5574, 10, -3 }, { -25259, 10, -4 }, { -33613, 10, -4 }, { 4315, 10, -4 }, { 41393, 10, -4 }, { -681, 10, -2 }, { -60954, 10, -4 }, { -73983, 10, -4 }, { -63592, 10, -4 }, { -39791, 10, -4 }, { -7267, 10, -4 }, { -43796, 10, -4 }, { -5455, 10, -3 }, { 6447, 10, -4 }, { -38767, 10, -4 }, { -49828, 10, -4 }, { -52332, 10, -4 } }, y { { 8999, 10, -4 }, { 33161, 10, -4 }, { -33449, 10, -4 }, { 19725, 10, -4 }, { 1, 10, -4 }, { 21125, 10, -4 }, { 7901, 10, -4 }, { -46398, 10, -4 }, { 1092, 10, -4 }, { 12386, 10, -4 }, { 31482, 10, -4 }, { 9947, 10, -4 }, { -119, 10, -2 }, { 23168, 10, -4 }, { 27452, 10, -4 }, { -8944, 10, -4 }, { 13674, 10, -4 }, { -23791, 10, -4 }, { 24478, 10, -4 }, { 26683, 10, -4 }, { -768, 10, -3 }, { 3629, 10, -4 }, { 19965, 10, -4 }, { 20737, 10, -4 }, { 22939, 10, -4 }, { -23547, 10, -4 }, { -35354, 10, -4 }, { 2994, 10, -4 }, { 16053, 10, -4 }, { -10417, 10, -4 }, { -34714, 10, -4 }, { -21415, 10, -4 }, { -45789, 10, -4 }, { -44194, 10, -4 }, { 33441, 10, -4 }, { 40941, 10, -4 }, { -13795, 10, -4 }, { -10064, 10, -4 }, { -17799, 10, -4 }, { 22439, 10, -4 }, { 25164, 10, -4 }, { 28957, 10, -4 }, { -15506, 10, -4 }, { 4641, 10, -4 }, { 18833, 10, -4 }, { 22353, 10, -4 }, { -14789, 10, -4 }, { -3632, 10, -3 }, { 10397, 10, -4 }, { 2139, 10, -4 }, { -1344, 10, -3 }, { -945, 10, -3 }, { 4604, 10, -4 }, { -34753, 10, -4 }, { -18766, 10, -4 }, { -22915, 10, -4 }, { -54753, 10, -4 }, { -41979, 10, -4 }, { -46163, 10, -4 }, { -53142, 10, -4 } }, z { { -24828, 10, -4 }, { 13582, 10, -4 }, { 4983, 10, -4 }, { -8403, 10, -4 }, { -9607, 10, -4 }, { -5604, 10, -4 }, { 1046, 10, -3 }, { -3951, 10, -4 }, { 2707, 10, -4 }, { 10737, 10, -4 }, { -9829, 10, -4 }, { -14103, 10, -4 }, { -17874, 10, -4 }, { 6529, 10, -4 }, { -7425, 10, -4 }, { 715, 10, -3 }, { 22887, 10, -4 }, { -12497, 10, -4 }, { 5498, 10, -4 }, { -18119, 10, -4 }, { 19242, 10, -4 }, { 2711, 10, -3 }, { -2967, 10, -4 }, { 7727, 10, -4 }, { -1589, 10, -3 }, { -1104, 10, -3 }, { -8841, 10, -4 }, { 13964, 10, -4 }, { -638, 10, -4 }, { 7469, 10, -4 }, { -6042, 10, -4 }, { 11637, 10, -4 }, { -2675, 10, -4 }, { 8652, 10, -4 }, { -20493, 10, -4 }, { -4635, 10, -4 }, { -19092, 10, -4 }, { -28063, 10, -4 }, { 1381, 10, -4 }, { 29194, 10, -4 }, { 13981, 10, -4 }, { -28244, 10, -4 }, { 22433, 10, -4 }, { 36497, 10, -4 }, { 17983, 10, -4 }, { -24363, 10, -4 }, { -13799, 10, -4 }, { -9949, 10, -4 }, { 10936, 10, -4 }, { 24876, 10, -4 }, { 10049, 10, -4 }, { -3462, 10, -4 }, { 16195, 10, -4 }, { -4831, 10, -4 }, { 8886, 10, -4 }, { 22486, 10, -4 }, { 1263, 10, -4 }, { 5893, 10, -4 }, { 19393, 10, -4 }, { 325, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "032C76C000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 912045, 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 { 50774, 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 17756431818310017464", "10864689 126 17975699390321045879", "11070050 100 17774705524941975344", "11443803 9 17896060861663343908", "12422481 6 18412825815504849803", "13561361 72 18409731785326141219", "14040221 275 18198315486899703658", "15399243 27 17968669318789268107", "19611394 137 17619618095801559690", "1979834 28 18412267211789423617", "20764821 26 18265622168054886223", "20775530 9 17688603662170041750", "23572383 38 18336259034208385957", "24941158 1 16557930942923922494", "25222932 49 17967521398653189400", "354706 109 18121762956013985449", "373842 8 18266462182301940323", "392239 28 17774704416439764864", "437795 96 18408882941476087231", "44426695 316 17484267483644534539", "463206 1 18122634851138412759", "50080093 196 18195244653702456375", "50742298 180 17899415578371136995", "59444896 2 17461726392459996172", "6176135 31 18411426137556340003", "86090 222 18339648840898532530" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 6563, 10, -1 }, { 1351, 10, -2 }, { 626, 10, -2 }, { 213, 10, -2 }, { 1922, 10, -2 }, { 723, 10, -2 }, { 31, 10, -2 }, { 541, 10, -2 }, { 863, 10, -2 }, { 204, 10, -2 }, { -111, 10, -2 }, { -215, 10, -2 }, { -65, 10, -2 }, { 344, 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 { 1416, 10, 0 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3569, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 221, 40, 148, 169, 226, 117, 16, 194, 244, 92, 149, 50, 189, 196, 79, 219, 236, 231, 211, 239, 132, 238, 249, 120, 171, 248, 177, 35, 124, 173, 157, 242, 42, 256, 222, 186, 165, 208, 116, 220, 140, 161, 164, 207, 191, 100, 216, 5, 59, 98, 203, 201, 135, 178, 159, 151, 142, 174, 240, 232, 195, 166, 29, 46, 210, 57, 250, 198, 246, 144, 258, 243, 257, 33, 259, 62, 205, 167, 237, 108, 179, 200, 183, 80, 235, 145, 126, 253, 234, 184, 260, 227, 85, 121, 255, 21, 88, 97, 150, 212, 72, 141, 181, 247, 190, 230, 127, 118, 119, 214, 49, 233, 180, 182, 91, 128, 262, 152, 47, 101, 185, 197, 32, 125, 215, 163, 192, 43, 206, 89, 261, 199, 52, 106, 27, 69, 245, 252, 187, 241, 11, 51, 54, 26, 113, 217, 8, 143, 162, 84, 83, 18, 104, 86, 94, 156, 67, 209, 102, 172, 155, 153, 4, 193, 22, 90, 168, 138, 254, 82, 65, 110, 34, 41, 114, 218, 129, 64, 78, 103, 188, 71, 6, 105, 45, 55, 66, 146, 131, 175, 70, 95, 160, 38, 154, 36, 170, 13, 30, 75, 23, 107, 48, 63, 225, 39, 115, 76, 224, 53, 111, 202, 158, 19, 31, 2, 58, 134, 204, 15, 44, 37, 61, 228, 77, 96, 133, 81, 251, 3, 123, 74, 213, 9, 56, 28, 112, 12, 10, 122, 229, 25, 14, 176, 68, 20, 17, 73, 137, 7, 99, 147, 136, 93, 60, 109, 87, 223, 24, 139, 130 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "46", "1 -0.57", "10 0.09", "11 0.44", "12 0.69", "13 0.44", "14 0.54", "15 -0.14", "16 -0.15", "17 -0.15", "18 -0.14", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.09", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.16", "28 0.3", "29 0.54", "3 -0.56", "31 -0.15", "32 0.28", "33 0.16", "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 0.37", "54 0.15", "57 0.15", "6 -0.42", "7 -0.73", "8 -0.62", "9 0.12" } }, { 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 7 donor", "1 8 acceptor", "6 15 19 20 23 24 25 rings", "6 5 6 9 10 12 14 rings", "6 8 18 26 27 31 33 rings", "6 9 10 16 17 21 22 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 } } }