PC-Compound ::= { id { id cid 2521257 }, 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 }, element { cl, f, o, o, o, o, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 11, 11, 12, 12, 13, 13, 15, 15, 15, 16, 16, 17, 17, 19, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 25, 25 }, aid2 { 26, 22, 14, 15, 10, 14, 18, 11, 18, 31, 9, 10, 27, 28, 14, 29, 30, 13, 12, 16, 17, 19, 20, 21, 18, 32, 33, 22, 34, 23, 35, 36, 37, 38, 24, 39, 25, 40, 23, 41, 26, 42, 26, 43 }, order { single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, 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 }, conformers { { x { { 99288, 10, -4 }, { -72964, 10, -4 }, { -568, 10, -3 }, { 39906, 10, -4 }, { 837, 10, -3 }, { -28945, 10, -4 }, { -41042, 10, -4 }, { 31417, 10, -4 }, { 1735, 10, -3 }, { 42396, 10, -4 }, { -54517, 10, -4 }, { -64811, 10, -4 }, { 56634, 10, -4 }, { 6492, 10, -4 }, { -17037, 10, -4 }, { -57101, 10, -4 }, { -78029, 10, -4 }, { -29629, 10, -4 }, { -62156, 10, -4 }, { 593, 10, -2 }, { 66537, 10, -4 }, { -70319, 10, -4 }, { -80783, 10, -4 }, { 72606, 10, -4 }, { 79842, 10, -4 }, { 82875, 10, -4 }, { 3246, 10, -3 }, { 32642, 10, -4 }, { 16, 10, -1 }, { 16049, 10, -4 }, { -39571, 10, -4 }, { -16996, 10, -4 }, { -16834, 10, -4 }, { -49629, 10, -4 }, { -86305, 10, -4 }, { -7145, 10, -3 }, { -56451, 10, -4 }, { -56647, 10, -4 }, { 51656, 10, -4 }, { 64395, 10, -4 }, { -91072, 10, -4 }, { 74828, 10, -4 }, { 87743, 10, -4 } }, y { { -8893, 10, -4 }, { 27354, 10, -4 }, { 74, 10, -4 }, { 21013, 10, -4 }, { -18221, 10, -4 }, { 12009, 10, -4 }, { -8162, 10, -4 }, { -1579, 10, -4 }, { 4413, 10, -4 }, { 898, 10, -3 }, { -3849, 10, -4 }, { -13126, 10, -4 }, { 4502, 10, -4 }, { -6134, 10, -4 }, { -8637, 10, -4 }, { 9771, 10, -4 }, { -8675, 10, -4 }, { -245, 10, -4 }, { -27831, 10, -4 }, { -8997, 10, -4 }, { 14053, 10, -4 }, { 14222, 10, -4 }, { 5, 10, -1 }, { -13175, 10, -4 }, { 9874, 10, -4 }, { -374, 10, -3 }, { -7959, 10, -4 }, { -7701, 10, -4 }, { 10606, 10, -4 }, { 10754, 10, -4 }, { -18219, 10, -4 }, { -14839, 10, -4 }, { -14917, 10, -4 }, { 17557, 10, -4 }, { -15718, 10, -4 }, { -33633, 10, -4 }, { -30726, 10, -4 }, { -30741, 10, -4 }, { -16674, 10, -4 }, { 24694, 10, -4 }, { 8472, 10, -4 }, { -23817, 10, -4 }, { 17337, 10, -4 } }, z { { -895, 10, -4 }, { -32, 10, -3 }, { 395, 10, -4 }, { 432, 10, -4 }, { 595, 10, -4 }, { 13, 10, -3 }, { 61, 10, -4 }, { 655, 10, -4 }, { 67, 10, -3 }, { 371, 10, -4 }, { -93, 10, -4 }, { -217, 10, -4 }, { 52, 10, -4 }, { 528, 10, -4 }, { 332, 10, -4 }, { -128, 10, -4 }, { -381, 10, -4 }, { 186, 10, -4 }, { -199, 10, -4 }, { 26, 10, -4 }, { -199, 10, -4 }, { -292, 10, -4 }, { -419, 10, -4 }, { -268, 10, -4 }, { -494, 10, -4 }, { -527, 10, -4 }, { -8199, 10, -4 }, { 9665, 10, -4 }, { 9613, 10, -4 }, { -8178, 10, -4 }, { 93, 10, -4 }, { 9364, 10, -4 }, { -8646, 10, -4 }, { -3, 10, -3 }, { -484, 10, -4 }, { -305, 10, -4 }, { -9087, 10, -4 }, { 8807, 10, -4 }, { 237, 10, -4 }, { -177, 10, -4 }, { -547, 10, -4 }, { -289, 10, -4 }, { -694, 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 "002678A900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 626766, 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 { 30447, 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 { "10050765 1 18122343471597722180", "10066227 49 17988649541273605670", "100830 39 18411418376403119313", "10299344 5 18260546727553927802", "10666366 153 18059584555645791868", "10669705 176 18411982429651004101", "11135609 127 18115030844471977228", "11315181 36 18131073740927020275", "11408170 108 16415208811645115702", "11719270 70 18060700576653762334", "12082328 90 18411697703900865911", "12643181 29 13758067515712606197", "13885169 127 18410293605797706313", "14118638 360 16056610806851883070", "14251764 18 18334857229834059990", "14251764 46 18413388739862462455", "14933364 13 18410011048220205193", "15183329 4 18411703171499520952", "15461852 350 18410299137362279327", "15510794 2 18131355197901448750", "1577012 14 18041271102236159083", "15840311 113 18259989306352551812", "15980000 95 17095526197211975764", "16989713 51 17488172889745157199", "19611394 137 18043542805476985515", "21315763 28 18411136978724555933", "21362267 2 17417513810374171816", "21362267 313 18263919957257700666", "21792934 111 18201711857169958368", "21792961 116 17704073966919204954", "22224240 67 16732701666375540666", "232437 2 18410575093279777042", "249057 3 15841546405647297868", "28498 318 18272090479328959678", "335352 9 18409732876933071566", "33684 2 18413388734976722906", "4073 2 18041284360558031090", "4325135 7 18409728474211875863", "4339292 15 16845000339057644535", "44802255 64 17096069352674030367", "5758199 1 17676204671586650587", "59755656 520 17968089858823174547", "67123 10 18410573998041634286", "99344 41 18411138026138063126" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50121, 10, -2 }, { 3469, 10, -2 }, { 2, 10, 0 }, { 6, 10, -1 }, { 1624, 10, -2 }, { 4, 10, -2 }, { 0, 10, 0 }, { -4, 10, -1 }, { -1, 10, 0 }, { -268, 10, -2 }, { -1, 10, -2 }, { 6, 10, -2 }, { -2, 10, -2 }, { 6, 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 { 1050509, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2828, 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, 38, 112, 25, 345, 6, 247, 309, 277, 354, 183, 83, 108, 79, 28, 364, 405, 89, 418, 155, 406, 209, 54, 409, 107, 15, 57, 140, 124, 268, 169, 401, 212, 296, 204, 283, 180, 385, 102, 394, 215, 2, 211, 10, 242, 16, 243, 14, 266, 186, 182, 316, 146, 185, 298, 143, 258, 172, 321, 178, 170, 411, 412, 141, 67, 53, 270, 195, 71, 279, 228, 168, 122, 44, 399, 48, 267, 256, 395, 66, 372, 24, 77, 55, 191, 386, 351, 333, 340, 118, 410, 415, 174, 132, 197, 331, 398, 312, 128, 164, 227, 72, 138, 269, 3, 207, 241, 86, 60, 121, 154, 274, 166, 5, 370, 423, 159, 202, 142, 165, 92, 292, 167, 171, 200, 103, 408, 323, 391, 404, 246, 291, 424, 203, 427, 94, 252, 293, 334, 76, 156, 232, 173, 251, 218, 328, 20, 318, 181, 314, 39, 357, 322, 23, 193, 261, 27, 275, 343, 303, 91, 237, 355, 135, 64, 249, 50, 217, 41, 327, 188, 335, 192, 304, 68, 369, 43, 52, 389, 31, 352, 300, 271, 187, 81, 324, 63, 84, 225, 189, 341, 265, 129, 339, 100, 126, 347, 123, 363, 230, 214, 342, 358, 47, 90, 337, 162, 37, 250, 297, 223, 302, 73, 336, 402, 74, 301, 371, 56, 421, 175, 32, 22, 384, 290, 105, 346, 70, 148, 281, 387, 161, 82, 307, 245, 134, 21, 229, 221, 361, 366, 244, 282, 236, 396, 150, 113, 157, 177, 311, 106, 235, 8, 158, 115, 139, 149, 286, 233, 49, 288, 308, 62, 376, 362, 163, 414, 377, 45, 208, 184, 65, 35, 234, 99, 179, 34, 259, 9, 13, 330, 280, 69, 33, 360, 305, 231, 263, 30, 332, 75, 59, 4, 295, 127, 216, 375, 12, 413, 51, 11, 80, 104, 272, 422, 133, 349, 117, 420, 201, 42, 255, 111, 294, 338, 220, 93, 264, 198, 114, 381, 152, 151, 206, 248, 18, 131, 317, 95, 153, 388, 326, 125, 238, 130, 137, 96, 196, 85, 350, 299, 273, 7, 287, 145, 26, 359, 136, 368, 373, 240, 17, 101, 407, 36, 120, 400, 210, 97, 329, 260, 253, 46, 224, 306, 353, 390, 98, 383, 379, 285, 176, 417, 199, 88, 356, 380, 29, 365, 278, 194, 393, 416, 392, 254, 397, 213, 320, 239, 426, 276, 262, 374, 289, 419, 219, 226, 19, 348, 40, 58, 403, 147, 222, 382, 315, 61, 319, 119, 425, 257, 87, 284, 110, 78, 190, 205, 310, 313, 378, 109, 116, 344, 367, 144, 325, 160 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "34", "1 -0.18", "10 0.42", "11 0.12", "12 -0.14", "13 0.09", "14 0.66", "15 0.34", "16 -0.15", "17 -0.15", "18 0.57", "19 0.14", "2 -0.19", "20 -0.15", "21 -0.15", "22 0.19", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.18", "3 -0.43", "31 0.37", "34 0.15", "35 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 -0.57", "6 -0.57", "7 -0.55", "8 0.06", "9 0.06" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 9, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "6", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "6 11 12 16 17 22 23 rings", "6 13 20 21 24 25 26 rings" } } }, count { heavy-atom 26, 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 4 } }