PC-Compounds ::= { { id { id cid 3013628 }, 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 }, element { o, o, o, o, o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 24, 26, 26, 27, 27, 28, 28, 29, 29, 31, 32, 32, 34, 35, 35 }, aid2 { 17, 23, 24, 50, 25, 51, 23, 30, 52, 31, 53, 30, 33, 54, 34, 55, 36, 56, 12, 13, 20, 15, 18, 16, 21, 15, 16, 23, 37, 38, 19, 30, 39, 26, 27, 22, 40, 41, 24, 42, 25, 43, 28, 29, 25, 31, 44, 32, 45, 34, 46, 35, 47, 33, 33, 48, 36, 36, 49 }, order { single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single } }, stereo { tetrahedral { center 17, above 1, top 19, bottom 30, below 39, parity any, 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 }, conformers { { x { { 19198, 10, -4 }, { -64629, 10, -4 }, { -6356, 10, -3 }, { 11031, 10, -4 }, { 4044, 10, -3 }, { -14383, 10, -4 }, { 24084, 10, -4 }, { -15531, 10, -4 }, { 25071, 10, -4 }, { 43763, 10, -4 }, { -28386, 10, -4 }, { -16426, 10, -4 }, { -27846, 10, -4 }, { -3581, 10, -4 }, { -4112, 10, -4 }, { -15363, 10, -4 }, { 32353, 10, -4 }, { -16192, 10, -4 }, { 4179, 10, -3 }, { -40869, 10, -4 }, { -39806, 10, -4 }, { 42293, 10, -4 }, { 9261, 10, -4 }, { -52651, 10, -4 }, { -52121, 10, -4 }, { -15395, 10, -4 }, { -16769, 10, -4 }, { 33362, 10, -4 }, { 51673, 10, -4 }, { 31593, 10, -4 }, { -15173, 10, -4 }, { -16546, 10, -4 }, { -15747, 10, -4 }, { 33826, 10, -4 }, { 52135, 10, -4 }, { 43212, 10, -4 }, { 5018, 10, -4 }, { -14886, 10, -4 }, { 35481, 10, -4 }, { 51884, 10, -4 }, { 3857, 10, -3 }, { -41764, 10, -4 }, { -39481, 10, -4 }, { -1494, 10, -3 }, { -17396, 10, -4 }, { 26067, 10, -4 }, { 58646, 10, -4 }, { -16996, 10, -4 }, { 59494, 10, -4 }, { -71692, 10, -4 }, { -61266, 10, -4 }, { 39976, 10, -4 }, { -14063, 10, -4 }, { -14954, 10, -4 }, { 1924, 10, -3 }, { 50857, 10, -4 } }, y { { 18892, 10, -4 }, { 931, 10, -4 }, { 28634, 10, -4 }, { 36842, 10, -4 }, { 46962, 10, -4 }, { -42052, 10, -4 }, { 41355, 10, -4 }, { -57036, 10, -4 }, { -30383, 10, -4 }, { -36721, 10, -4 }, { 6243, 10, -4 }, { -111, 10, -3 }, { 20369, 10, -4 }, { 1926, 10, -3 }, { 537, 10, -3 }, { 26725, 10, -4 }, { 24531, 10, -4 }, { -15633, 10, -4 }, { 15437, 10, -4 }, { -112, 10, -4 }, { 27724, 10, -4 }, { 1471, 10, -4 }, { 26006, 10, -4 }, { 7353, 10, -4 }, { 21244, 10, -4 }, { -21973, 10, -4 }, { -23079, 10, -4 }, { -8071, 10, -4 }, { -154, 10, -3 }, { 38276, 10, -4 }, { -35905, 10, -4 }, { -37011, 10, -4 }, { -43425, 10, -4 }, { -20972, 10, -4 }, { -14443, 10, -4 }, { -24158, 10, -4 }, { -534, 10, -4 }, { 37592, 10, -4 }, { 25359, 10, -4 }, { 19744, 10, -4 }, { 14848, 10, -4 }, { -10936, 10, -4 }, { 38593, 10, -4 }, { -16122, 10, -4 }, { -18228, 10, -4 }, { -5569, 10, -4 }, { 5968, 10, -4 }, { -42812, 10, -4 }, { -16787, 10, -4 }, { 7624, 10, -4 }, { 38069, 10, -4 }, { 55822, 10, -4 }, { -3528, 10, -3 }, { -59753, 10, -4 }, { -26354, 10, -4 }, { -37076, 10, -4 } }, z { { 1288, 10, -4 }, { 515, 10, -4 }, { -82, 10, -3 }, { -10587, 10, -4 }, { 1739, 10, -4 }, { 2364, 10, -3 }, { 16446, 10, -4 }, { 265, 10, -4 }, { 6965, 10, -4 }, { -12601, 10, -4 }, { -1793, 10, -4 }, { -2138, 10, -4 }, { -2476, 10, -4 }, { -3815, 10, -4 }, { -3143, 10, -4 }, { -3487, 10, -4 }, { 947, 10, -4 }, { -1476, 10, -4 }, { 8846, 10, -4 }, { -787, 10, -4 }, { -2134, 10, -4 }, { 3124, 10, -4 }, { -4863, 10, -4 }, { -461, 10, -4 }, { -1132, 10, -4 }, { 10882, 10, -4 }, { -13214, 10, -4 }, { 7727, 10, -4 }, { -6619, 10, -4 }, { 7284, 10, -4 }, { 11509, 10, -4 }, { -12585, 10, -4 }, { -225, 10, -4 }, { 2446, 10, -4 }, { -119, 10, -2 }, { -7367, 10, -4 }, { -3557, 10, -4 }, { -3984, 10, -4 }, { -9535, 10, -4 }, { 9105, 10, -4 }, { 19334, 10, -4 }, { -237, 10, -4 }, { -2655, 10, -4 }, { 20042, 10, -4 }, { -22924, 10, -4 }, { 15386, 10, -4 }, { -10221, 10, -4 }, { -21763, 10, -4 }, { -19545, 10, -4 }, { 608, 10, -4 }, { -1385, 10, -4 }, { 5925, 10, -4 }, { 30614, 10, -4 }, { 9591, 10, -4 }, { 13626, 10, -4 }, { -19248, 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 "002DFBFC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1080858, 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 { 71148, 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 { "10653451 467 18336000683536531667", "11578080 2 17273397594497241498", "13140716 1 18265606766270403504", "13402501 40 18268994185507073798", "13533116 47 18272087223079819089", "1361 2 18339640023494190723", "14020679 6 18186525414328443827", "14068700 686 17693090082134625760", "14725015 67 17979911606366459902", "14790565 3 18410853218804320113", "15274700 259 16667107857202896245", "15320467 1 18339078186069213438", "15927050 60 18339923847775528711", "16112460 7 18199197199918188897", "19301679 30 17758401051492199835", "19319366 153 17604151403003146914", "19591789 44 18264765459196274005", "19930381 70 17977380534276822578", "20028762 73 18271237228104021199", "21133410 127 18115862069960845828", "21133410 171 17187222280414586330", "23559900 14 18342451534919629976", "3178227 256 18265908964696523681", "3298306 158 17975404724982583893", "3383291 50 18410853248421036451", "463206 1 18410295788105141062", "5776283 40 18336278911707506620", "6138700 20 18194405480920436263", "653340 110 17834950154750329992", "6700243 42 15973006962455408367", "9709674 26 18340201998706144812", "9896288 288 17188395081627123514" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 68217, 10, -2 }, { 1191, 10, -2 }, { 745, 10, -2 }, { 117, 10, -2 }, { 289, 10, -2 }, { 381, 10, -2 }, { 27, 10, -2 }, { -493, 10, -2 }, { -113, 10, -2 }, { -141, 10, -2 }, { 107, 10, -2 }, { -46, 10, -2 }, { 84, 10, -2 }, { 19, 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 { 1520437, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3628, 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 { 1, 285, 87, 39, 287, 339, 398, 119, 224, 202, 468, 19, 129, 442, 228, 131, 237, 385, 132, 44, 226, 205, 107, 48, 115, 43, 364, 99, 278, 345, 203, 485, 126, 150, 142, 486, 396, 173, 284, 241, 29, 443, 220, 7, 260, 79, 70, 308, 102, 516, 348, 388, 211, 110, 169, 327, 254, 58, 3, 27, 248, 333, 90, 20, 419, 236, 12, 61, 133, 63, 92, 116, 227, 153, 255, 127, 42, 2, 352, 30, 60, 54, 223, 214, 45, 184, 14, 89, 195, 11, 314, 191, 196, 409, 120, 37, 140, 147, 16, 244, 24, 189, 430, 262, 84, 218, 33, 141, 46, 57, 50, 242, 101, 77, 28, 351, 59, 243, 320, 36, 35, 380, 52, 68, 21, 460, 41, 8, 171, 298, 167, 31, 6, 15, 359, 74, 258, 301, 190, 64, 123, 313, 78, 390, 309, 192, 176, 161, 393, 138, 305, 451, 109, 32, 17, 91, 495, 187, 476, 482, 292, 88, 194, 399, 235, 335, 360, 449, 232 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "49", "1 -0.43", "10 -0.53", "14 0.09", "15 -0.15", "16 -0.15", "17 0.34", "19 0.14", "2 -0.53", "20 -0.15", "21 -0.15", "22 -0.14", "23 0.63", "24 0.08", "25 0.08", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.53", "30 0.66", "31 0.08", "32 -0.15", "33 0.08", "34 0.08", "35 -0.15", "36 0.08", "37 0.15", "38 0.15", "4 -0.57", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.65", "50 0.45", "51 0.45", "52 0.5", "53 0.45", "54 0.45", "55 0.45", "56 0.45", "6 -0.53", "7 -0.57", "8 -0.53", "9 -0.53" } }, { 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 { 7, 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 { "14", "1 10 donor", "1 2 donor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 acceptor", "1 8 donor", "1 9 donor", "3 5 7 30 anion", "6 11 12 13 14 15 16 rings", "6 11 13 20 21 24 25 rings", "6 18 26 27 31 32 33 rings", "6 22 28 29 34 35 36 rings" } } }, count { heavy-atom 36, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 990 } } }