PC-Compounds ::= { { id { id cid 68898 }, 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 }, element { cl, 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, 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, 3, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 15, 15, 15, 16, 16, 16, 17, 17, 17, 19, 22, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28 }, aid2 { 29, 11, 23, 12, 21, 18, 20, 21, 13, 15, 19, 14, 20, 22, 18, 20, 24, 14, 19, 12, 16, 17, 30, 31, 14, 18, 21, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 25, 26, 44, 45, 46, 27, 47, 28, 48, 29, 49, 29, 50 }, order { single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, 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 }, conformers { { x { { -54437, 10, -4 }, { -47201, 10, -4 }, { -1097, 10, -3 }, { 19489, 10, -4 }, { 60063, 10, -4 }, { 115, 10, -3 }, { 24922, 10, -4 }, { 53012, 10, -4 }, { 3978, 10, -3 }, { 4308, 10, -3 }, { -35252, 10, -4 }, { -23153, 10, -4 }, { 32144, 10, -4 }, { 43196, 10, -4 }, { 1232, 10, -3 }, { -3523, 10, -3 }, { -35641, 10, -4 }, { 29483, 10, -4 }, { 31912, 10, -4 }, { 51646, 10, -4 }, { 509, 10, -4 }, { 6464, 10, -3 }, { -48898, 10, -4 }, { 38184, 10, -4 }, { -44032, 10, -4 }, { -55465, 10, -4 }, { -45747, 10, -4 }, { -57181, 10, -4 }, { -52322, 10, -4 }, { -23389, 10, -4 }, { -22893, 10, -4 }, { 12011, 10, -4 }, { 11914, 10, -4 }, { -44693, 10, -4 }, { -27266, 10, -4 }, { -33412, 10, -4 }, { -26918, 10, -4 }, { -44667, 10, -4 }, { -36035, 10, -4 }, { 28394, 10, -4 }, { 7, 10, 0 }, { 6126, 10, -3 }, { 71451, 10, -4 }, { 38141, 10, -4 }, { 46799, 10, -4 }, { 29006, 10, -4 }, { -3909, 10, -3 }, { -59531, 10, -4 }, { -4195, 10, -3 }, { -62371, 10, -4 } }, y { { -42536, 10, -4 }, { 15258, 10, -4 }, { 18296, 10, -4 }, { -8005, 10, -4 }, { -25104, 10, -4 }, { 8137, 10, -4 }, { 15571, 10, -4 }, { -4346, 10, -4 }, { -16774, 10, -4 }, { 1724, 10, -3 }, { 19367, 10, -4 }, { 14466, 10, -4 }, { 4177, 10, -4 }, { 5453, 10, -4 }, { 19226, 10, -4 }, { 13106, 10, -4 }, { 34619, 10, -4 }, { -7034, 10, -4 }, { 23119, 10, -4 }, { -16049, 10, -4 }, { 14436, 10, -4 }, { -2612, 10, -4 }, { 1809, 10, -4 }, { -28756, 10, -4 }, { -4355, 10, -4 }, { -5647, 10, -4 }, { -18086, 10, -4 }, { -19378, 10, -4 }, { -25598, 10, -4 }, { 1864, 10, -3 }, { 3556, 10, -4 }, { 30165, 10, -4 }, { 15217, 10, -4 }, { 14914, 10, -4 }, { 17445, 10, -4 }, { 231, 10, -3 }, { 38608, 10, -4 }, { 3793, 10, -3 }, { 39153, 10, -4 }, { 32739, 10, -4 }, { 6429, 10, -4 }, { -1574, 10, -4 }, { -11134, 10, -4 }, { -37497, 10, -4 }, { -29579, 10, -4 }, { -28663, 10, -4 }, { 1415, 10, -4 }, { -91, 10, -3 }, { -2279, 10, -3 }, { -25095, 10, -4 } }, z { { 8315, 10, -4 }, { 903, 10, -4 }, { -42, 10, -2 }, { -17498, 10, -4 }, { -129, 10, -3 }, { 12597, 10, -4 }, { 96, 10, -4 }, { 6507, 10, -4 }, { -9526, 10, -4 }, { 12921, 10, -4 }, { -5792, 10, -4 }, { 2262, 10, -4 }, { -2008, 10, -4 }, { 5956, 10, -4 }, { -5921, 10, -4 }, { -19749, 10, -4 }, { -6813, 10, -4 }, { -10427, 10, -4 }, { 9159, 10, -4 }, { -1371, 10, -4 }, { 2128, 10, -4 }, { 15123, 10, -4 }, { 2637, 10, -4 }, { -17703, 10, -4 }, { 14131, 10, -4 }, { -7114, 10, -4 }, { 15887, 10, -4 }, { -5356, 10, -4 }, { 6145, 10, -4 }, { 12408, 10, -4 }, { 3008, 10, -4 }, { -6473, 10, -4 }, { -16074, 10, -4 }, { -2497, 10, -3 }, { -25917, 10, -4 }, { -19614, 10, -4 }, { -12085, 10, -4 }, { -12076, 10, -4 }, { 3158, 10, -4 }, { 12635, 10, -4 }, { 12074, 10, -4 }, { 2548, 10, -3 }, { 14477, 10, -4 }, { -11112, 10, -4 }, { -24407, 10, -4 }, { -23623, 10, -4 }, { 21897, 10, -4 }, { -15999, 10, -4 }, { 24921, 10, -4 }, { -13005, 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 "00010D2200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 771548, 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 { 45787, 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 { "10864689 126 17981051812218593959", "11796584 16 18262513668104593712", "11828532 37 17680434643982064363", "12422481 6 17917996070279861439", "12596602 18 15841274839344774927", "1361 4 18336547208991544314", "1361 87 18055373352385303183", "13782708 43 18409165502583145170", "14211702 104 18409168843883338443", "14251751 18 18409732858777457491", "14848178 5 18335703896837249855", "14910302 57 18333167254776923245", "14950920 106 17203332268911840227", "15183329 4 12035440627856515701", "15348495 7 18342737403589816937", "15361156 5 18187942702297033813", "15510800 12 18409171047618604223", "15513586 35 14260203558558868131", "17627616 140 17823127926798689131", "19377110 9 16559028302820347472", "21197605 99 18199465635680247342", "21623969 137 18060418027834285830", "22393880 68 18260825943462171953", "23424784 1240 18342186561049008527", "23559900 14 18336256942792135881", "23569914 152 11677920098585606320", "23572383 38 18412545405616835319", "25122255 55 18408888429747387603", "25222932 49 18187634817867139842", "2747138 104 17988077770021269218", "2838139 119 8646490682709578449", "3089732 80 18410018740554410435", "312425 54 18201729422831584585", "316301 35 18408604730151905322", "32027 91 17981325582329936726", "4073 2 18339079289701865096", "44062 13 18261679186276777525", "508706 21 18040722454703265827", "5104073 3 18131635551844176977", "6431902 208 18341046397908931111", "7970288 3 17976824504412903867", "8863177 126 18411704279142328934" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54941, 10, -2 }, { 178, 10, -1 }, { 404, 10, -2 }, { 153, 10, -2 }, { 244, 10, -2 }, { 187, 10, -2 }, { 21, 10, -2 }, { 1232, 10, -2 }, { -307, 10, -2 }, { -416, 10, -2 }, { 31, 10, -2 }, { 34, 10, -2 }, { 37, 10, -2 }, { 347, 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 { 116746, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3088, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 291, 232, 144, 231, 70, 447, 79, 458, 59, 418, 36, 193, 415, 445, 86, 256, 257, 48, 376, 14, 17, 375, 482, 68, 221, 77, 354, 355, 49, 329, 168, 61, 318, 190, 274, 52, 54, 475, 195, 456, 297, 285, 261, 16, 157, 425, 314, 372, 53, 394, 196, 11, 69, 469, 439, 210, 97, 62, 131, 137, 96, 390, 380, 4, 409, 428, 352, 187, 214, 226, 5, 399, 451, 320, 309, 388, 55, 149, 140, 78, 113, 480, 310, 89, 122, 282, 120, 132, 358, 23, 43, 340, 396, 103, 119, 138, 288, 240, 171, 411, 311, 141, 350, 114, 148, 25, 24, 181, 455, 94, 338, 430, 173, 87, 414, 60, 421, 373, 6, 129, 99, 424, 383, 262, 27, 476, 227, 426, 211, 316, 369, 151, 118, 366, 472, 128, 26, 63, 13, 264, 454, 403, 405, 234, 88, 58, 397, 341, 44, 82, 64, 207, 307, 254, 267, 142, 235, 361, 255, 51, 31, 121, 301, 417, 130, 324, 9, 104, 292, 401, 19, 81, 91, 300, 90, 431, 32, 50, 183, 386, 33, 37, 465, 319, 330, 219, 163, 30, 290, 133, 83, 178, 438, 368, 162, 281, 230, 39, 382, 435, 370, 332, 322, 34, 327, 335, 65, 117, 189, 102, 225, 198, 56, 268, 203, 334, 10, 357, 35, 197, 303, 229, 176, 337, 453, 325, 147, 72, 371, 473, 276, 194, 202, 280, 444, 184, 139, 124, 360, 172, 3, 242, 76, 446, 483, 152, 143, 463, 452, 278, 100, 7, 191, 126, 377, 313, 344, 279, 392, 286, 165, 306, 46, 328, 433, 239, 73, 379, 38, 238, 164, 343, 378, 111, 158, 170, 246, 208, 478, 177, 427, 331, 98, 200, 150, 116, 159, 42, 136, 391, 134, 270, 217, 363, 15, 298, 416, 204, 422, 84, 315, 449, 248, 160, 253, 106, 272, 412, 364, 57, 199, 47, 75, 436, 20, 247, 166, 92, 419, 236, 387, 233, 105, 442, 154, 66, 108, 228, 153, 284, 359, 474, 477, 459, 356, 182, 402, 218, 381, 213, 185, 323, 467, 395, 251, 22, 41, 222, 304, 468, 353, 423, 241, 95, 180, 461, 29, 443, 186, 2, 336, 408, 263, 265, 407, 85, 244, 296, 470, 21, 145, 80, 93, 420, 243, 275, 326, 115, 404, 175, 259, 464, 365, 432, 212, 8, 294, 209, 347, 345, 484, 71, 457, 389, 400, 169, 18, 348, 273, 40, 192, 349, 440, 135, 250, 466, 277, 450, 437, 237, 295, 351, 287, 312, 462, 479, 216, 398, 258, 110, 223, 245, 269, 362, 174, 107, 460, 206, 205, 429, 266, 384, 305, 167, 481, 67, 293, 283, 125, 441, 74, 321, 109, 339, 146, 317, 220, 471, 188, 45, 385, 367, 201, 410, 448, 215, 342, 112, 127, 406, 179, 101, 155, 413, 224, 12, 161, 28, 346, 123, 308, 271, 299, 333, 393, 434, 249, 374, 260, 289, 252, 302, 156 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.18", "10 -0.57", "11 0.28", "12 0.28", "13 -0.24", "14 0.29", "15 0.32", "18 0.71", "19 0.04", "2 -0.36", "20 0.69", "21 0.66", "22 0.3", "23 0.08", "24 0.3", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.18", "3 -0.43", "4 -0.57", "40 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "6 -0.57", "7 0.05", "8 -0.42", "9 -0.42" } }, { 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 { "9", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "3 11 16 17 hydrophobe", "3 7 10 19 cation", "5 7 10 13 14 19 rings", "6 23 25 26 27 28 29 rings", "6 8 9 13 14 18 20 rings" } } }, count { heavy-atom 29, 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 } } }