PC-Compounds ::= { { id { id cid 69089054 }, 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 }, element { f, f, f, o, o, 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, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 14, 14, 15, 15, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 35 }, aid2 { 23, 26, 34, 13, 16, 8, 10, 14, 16, 21, 22, 9, 13, 11, 12, 11, 15, 36, 19, 20, 16, 17, 37, 18, 38, 18, 39, 40, 23, 41, 24, 42, 26, 27, 28, 29, 25, 25, 43, 47, 30, 31, 44, 32, 45, 33, 46, 34, 48, 34, 49, 35, 50, 35, 51, 52 }, order { single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, 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 }, conformers { { x { { 50079, 10, -4 }, { -9983, 10, -4 }, { -54525, 10, -4 }, { -4444, 10, -4 }, { 16067, 10, -4 }, { -1451, 10, -3 }, { 112, 10, -4 }, { -2367, 10, -4 }, { 7596, 10, -4 }, { -12212, 10, -4 }, { 1401, 10, -4 }, { 21591, 10, -4 }, { -846, 10, -4 }, { -27284, 10, -4 }, { -23582, 10, -4 }, { 589, 10, -3 }, { -37966, 10, -4 }, { -35926, 10, -4 }, { 29188, 10, -4 }, { 27589, 10, -4 }, { -1398, 10, -3 }, { 8317, 10, -4 }, { 42783, 10, -4 }, { 41184, 10, -4 }, { 48781, 10, -4 }, { -18607, 10, -4 }, { -2305, 10, -3 }, { 2953, 10, -4 }, { 21606, 10, -4 }, { -32304, 10, -4 }, { -36747, 10, -4 }, { 10878, 10, -4 }, { 2953, 10, -3 }, { -41374, 10, -4 }, { 24165, 10, -4 }, { 6289, 10, -4 }, { -28257, 10, -4 }, { -22207, 10, -4 }, { -48066, 10, -4 }, { -44714, 10, -4 }, { 24683, 10, -4 }, { 21884, 10, -4 }, { 45858, 10, -4 }, { -19585, 10, -4 }, { -7267, 10, -4 }, { 26077, 10, -4 }, { 59365, 10, -4 }, { -35905, 10, -4 }, { -43811, 10, -4 }, { 6722, 10, -4 }, { 39876, 10, -4 }, { 30338, 10, -4 } }, y { { 4844, 10, -4 }, { -12039, 10, -4 }, { -15973, 10, -4 }, { 11631, 10, -4 }, { -6389, 10, -4 }, { 20988, 10, -4 }, { -14732, 10, -4 }, { 16751, 10, -4 }, { 21888, 10, -4 }, { 28882, 10, -4 }, { 2954, 10, -3 }, { 19497, 10, -4 }, { 8398, 10, -4 }, { 18248, 10, -4 }, { 34325, 10, -4 }, { -5258, 10, -4 }, { 23401, 10, -4 }, { 31699, 10, -4 }, { 13207, 10, -4 }, { 23463, 10, -4 }, { -1505, 10, -3 }, { -24791, 10, -4 }, { 10884, 10, -4 }, { 21137, 10, -4 }, { 1485, 10, -3 }, { -13671, 10, -4 }, { -16743, 10, -4 }, { -37328, 10, -4 }, { -21973, 10, -4 }, { -13984, 10, -4 }, { -17052, 10, -4 }, { -47049, 10, -4 }, { -31694, 10, -4 }, { -15673, 10, -4 }, { -4423, 10, -3 }, { 34965, 10, -4 }, { 12215, 10, -4 }, { 40532, 10, -4 }, { 21626, 10, -4 }, { 35744, 10, -4 }, { 10008, 10, -4 }, { 28461, 10, -4 }, { 24236, 10, -4 }, { -17865, 10, -4 }, { -40005, 10, -4 }, { -12353, 10, -4 }, { 13039, 10, -4 }, { -12898, 10, -4 }, { -18368, 10, -4 }, { -56832, 10, -4 }, { -29499, 10, -4 }, { -51802, 10, -4 } }, z { { -17792, 10, -4 }, { -18368, 10, -4 }, { -2917, 10, -4 }, { 28403, 10, -4 }, { 22975, 10, -4 }, { 418, 10, -4 }, { 7585, 10, -4 }, { 5324, 10, -4 }, { -2698, 10, -4 }, { -10808, 10, -4 }, { -12876, 10, -4 }, { -544, 10, -4 }, { 16907, 10, -4 }, { 5314, 10, -4 }, { -17457, 10, -4 }, { 16219, 10, -4 }, { -987, 10, -4 }, { -12748, 10, -4 }, { -10408, 10, -4 }, { 1141, 10, -3 }, { 4854, 10, -4 }, { 1251, 10, -4 }, { -8321, 10, -4 }, { 13499, 10, -4 }, { 3633, 10, -4 }, { -8234, 10, -4 }, { 15316, 10, -4 }, { -1683, 10, -4 }, { -192, 10, -3 }, { -10858, 10, -4 }, { 12691, 10, -4 }, { -7791, 10, -4 }, { -8028, 10, -4 }, { -396, 10, -4 }, { -10965, 10, -4 }, { -20862, 10, -4 }, { 14236, 10, -4 }, { -26245, 10, -4 }, { 2501, 10, -4 }, { -17653, 10, -4 }, { -19774, 10, -4 }, { 19202, 10, -4 }, { 22799, 10, -4 }, { 25557, 10, -4 }, { 845, 10, -4 }, { 224, 10, -4 }, { 5255, 10, -4 }, { -21043, 10, -4 }, { 20834, 10, -4 }, { -10027, 10, -4 }, { -10498, 10, -4 }, { -1571, 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 "041E371E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1253482, 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 { 40703, 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 { "10190108 129 18267044893388860795", "1100329 8 17977666407310340583", "11285246 1 17410203341231631454", "11513181 2 18271794702111459599", "11578080 2 17773856641282006067", "12156800 1 17971787486499310157", "12422481 6 18408886222118666433", "12788726 201 18043535129859386588", "13140716 1 18264479607542251104", "13149001 5 17978226058697151999", "13383661 66 17844553160390040886", "13642711 20 17559084727545860224", "15219462 58 17096382635001415171", "15484559 13 16892558270679959869", "20775438 99 17977632396028826839", "22113638 7 17832422368758878479", "23227448 37 18191307065664014351", "23559900 14 18053094026194827818", "238918 7 18341327885870607846", "3027735 51 18412269453582698518", "3084891 8 18409449214836890215", "3380486 145 17978252469010549674", "394222 165 14110688590847003714", "463206 1 17908146482310296158", "469060 322 18263379129842492345", "508706 21 18261125062407205574", "5265222 85 18336561499170781852", "66674814 147 17622984095349951079", "6669772 16 18266175033203316588" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 67676, 10, -2 }, { 776, 10, -2 }, { 592, 10, -2 }, { 186, 10, -2 }, { 46, 10, -2 }, { 391, 10, -2 }, { -64, 10, -2 }, { -194, 10, -2 }, { 148, 10, -2 }, { 12, 10, -1 }, { 228, 10, -2 }, { 14, 10, -2 }, { -45, 10, -2 }, { 204, 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 { 1523621, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3564, 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, 354, 230, 86, 16, 192, 383, 345, 144, 132, 108, 333, 326, 406, 164, 278, 184, 325, 117, 363, 2, 275, 158, 403, 85, 252, 350, 197, 188, 327, 212, 140, 387, 307, 227, 388, 239, 351, 267, 9, 145, 163, 316, 250, 233, 381, 256, 38, 155, 283, 352, 249, 386, 133, 361, 185, 171, 336, 409, 4, 389, 125, 271, 260, 209, 405, 8, 384, 237, 190, 317, 13, 348, 293, 142, 411, 124, 310, 301, 72, 394, 323, 101, 280, 153, 129, 157, 396, 34, 241, 94, 385, 270, 401, 54, 312, 342, 224, 219, 207, 289, 107, 205, 285, 83, 79, 194, 99, 46, 341, 240, 138, 177, 266, 57, 167, 73, 373, 370, 217, 261, 121, 170, 255, 329, 221, 208, 128, 187, 127, 211, 226, 374, 179, 375, 251, 332, 201, 216, 328, 122, 174, 390, 399, 90, 196, 10, 64, 299, 302, 296, 27, 391, 236, 360, 113, 322, 410, 335, 136, 372, 91, 14, 166, 315, 109, 408, 371, 18, 173, 36, 100, 97, 229, 368, 340, 139, 213, 220, 210, 178, 26, 30, 104, 353, 159, 198, 265, 218, 165, 376, 40, 377, 392, 168, 20, 62, 126, 297, 294, 402, 276, 395, 162, 23, 87, 398, 151, 70, 382, 274, 193, 339, 286, 367, 43, 319, 111, 263, 47, 51, 96, 232, 247, 300, 15, 45, 71, 204, 225, 295, 3, 161, 303, 379, 17, 80, 180, 160, 89, 52, 191, 397, 76, 130, 81, 98, 365, 215, 338, 69, 206, 214, 77, 407, 292, 272, 273, 314, 277, 231, 172, 118, 347, 22, 66, 291, 148, 141, 68, 262, 61, 65, 318, 366, 264, 287, 304, 134, 202, 58, 369, 235, 253, 5, 337, 67, 35, 39, 359, 364, 282, 320, 123, 19, 349, 321, 93, 59, 21, 356, 63, 404, 24, 78, 393, 313, 95, 169, 135, 175, 268, 186, 33, 189, 25, 357, 257, 309, 88, 334, 258, 143, 228, 324, 183, 106, 288, 248, 102, 75, 203, 254, 331, 82, 6, 330, 110, 60, 74, 344, 103, 245, 259, 112, 131, 156, 114, 346, 29, 199, 308, 50, 181, 150, 279, 146, 378, 53, 358, 238, 298, 242, 176, 137, 55, 149, 48, 305, 306, 182, 105, 281, 154, 222, 32, 355, 31, 56, 49, 7, 195, 343, 200, 12, 269, 244, 11, 380, 362, 246, 37, 28, 44, 152, 42, 290, 41, 284, 116, 311, 84, 115, 147, 223, 400, 243, 119, 120, 92, 234 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "52", "1 -0.19", "10 -0.2", "11 -0.15", "12 0.05", "13 0.65", "14 -0.18", "15 -0.11", "16 0.63", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.19", "20 -0.15", "21 0.12", "22 0.12", "23 0.19", "24 -0.15", "25 -0.15", "26 0.19", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.19", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 0.19", "35 -0.15", "36 0.15", "37 0.15", "38 0.15", "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", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "6 0.33", "7 -0.29", "8 -0.24", "9 -0.05" } }, { 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 { 6, 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 { "8", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "5 6 8 9 10 11 rings", "6 12 19 20 23 24 25 rings", "6 21 26 27 30 31 34 rings", "6 22 28 29 32 33 35 rings", "6 6 10 14 15 17 18 rings" } } }, count { heavy-atom 35, 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 1 } } }