PC-Compounds ::= { { id { id cid 68102434 }, 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 }, element { br, o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15 }, aid2 { 13, 7, 27, 14, 31, 16, 32, 6, 10, 19, 7, 9, 17, 8, 18, 11, 12, 20, 21, 22, 13, 23, 24, 14, 25, 15, 26, 28, 29, 16, 16, 30 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 5, top 7, bottom 9, below 17, parity any, type tetrahedral }, tetrahedral { center 7, above 2, top 6, bottom 8, below 18, 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 }, conformers { { x { { 66395, 10, -4 }, { 7109, 10, -4 }, { -42631, 10, -4 }, { -47884, 10, -4 }, { 28346, 10, -4 }, { 15171, 10, -4 }, { 4302, 10, -4 }, { -965, 10, -3 }, { 12978, 10, -4 }, { 38862, 10, -4 }, { -19871, 10, -4 }, { -12287, 10, -4 }, { 52402, 10, -4 }, { -32729, 10, -4 }, { -25146, 10, -4 }, { -35367, 10, -4 }, { 15089, 10, -4 }, { 4554, 10, -4 }, { 28775, 10, -4 }, { 13416, 10, -4 }, { 3172, 10, -4 }, { 20341, 10, -4 }, { 37443, 10, -4 }, { 38824, 10, -4 }, { -17824, 10, -4 }, { -4507, 10, -4 }, { -255, 10, -4 }, { 53292, 10, -4 }, { 54679, 10, -4 }, { -2707, 10, -3 }, { -38974, 10, -4 }, { -47829, 10, -4 } }, y { { -10025, 10, -4 }, { 5411, 10, -4 }, { 14782, 10, -4 }, { -12371, 10, -4 }, { 632, 10, -3 }, { 888, 10, -4 }, { 7598, 10, -4 }, { 2292, 10, -4 }, { 319, 10, -3 }, { -2968, 10, -4 }, { 11029, 10, -4 }, { -11334, 10, -4 }, { 2749, 10, -4 }, { 6143, 10, -4 }, { -16221, 10, -4 }, { -7483, 10, -4 }, { -9888, 10, -4 }, { 18452, 10, -4 }, { 7886, 10, -4 }, { 13856, 10, -4 }, { -521, 10, -4 }, { -2023, 10, -4 }, { -12584, 10, -4 }, { -4961, 10, -4 }, { 21652, 10, -4 }, { -18295, 10, -4 }, { 9068, 10, -4 }, { 4578, 10, -4 }, { 11948, 10, -4 }, { -26854, 10, -4 }, { 23782, 10, -4 }, { -21991, 10, -4 } }, z { { 3562, 10, -4 }, { -19972, 10, -4 }, { 6016, 10, -4 }, { 325, 10, -3 }, { -96, 10, -3 }, { 2577, 10, -4 }, { -612, 10, -3 }, { -3601, 10, -4 }, { 17541, 10, -4 }, { 2801, 10, -4 }, { 11, 10, -3 }, { -4998, 10, -4 }, { -965, 10, -4 }, { 242, 10, -3 }, { -2685, 10, -4 }, { 1024, 10, -4 }, { 505, 10, -4 }, { -4507, 10, -4 }, { -11032, 10, -4 }, { 20035, 10, -4 }, { 20702, 10, -4 }, { 23728, 10, -4 }, { -2299, 10, -4 }, { 13569, 10, -4 }, { 12, 10, -2 }, { -7998, 10, -4 }, { -25169, 10, -4 }, { -11715, 10, -4 }, { 45, 10, -2 }, { -3835, 10, -4 }, { 6486, 10, -4 }, { 1814, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "040F292200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 28893, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40603, 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 { "10465860 250 17775565342987331920", "11128504 68 16877950443093503894", "11315181 36 18409449202115661544", "11401426 45 12463572876495762946", "12119455 92 16272207487579681964", "12236239 1 18040719185774048565", "124424 183 17489585670920948361", "12500047 106 18201433671193612423", "12507557 5 15410891890050081435", "12507560 40 17916859235502463984", "13288520 33 18408040723509805223", "13675066 3 17418088832830774848", "14251731 8 18202563960720477456", "15219456 202 17489318451272931383", "15653759 3 17988638627101621529", "17804303 29 18343301487208369089", "17834072 33 18335704987743333308", "1813 80 17458633281050029526", "187816 3 15574713591140235368", "19422 9 18187368773916385645", "19784866 240 17458348584721433991", "200 152 15791724217793067781", "20645464 45 17561089124653214103", "20871999 31 8214141820654113321", "21267235 1 18261680349764658315", "21637258 2 18336816572318631690", "2297311 6 18272380767256938308", "23175994 123 16773803614334768632", "23402539 116 17918268749416796061", "23536379 177 18410293597613843456", "23559900 14 18268419299328048192", "26918003 58 17846777395714860610", "351380 3 17749384854744618882", "42 15 18411140246572221454", "4214541 1 18413107251668612032", "5104073 3 18342178916059586656", "559249 180 18409444752645736754", "57003041 33 14056715743025520722", "77779 3 18341049700807164856" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 31263, 10, -2 }, { 1209, 10, -2 }, { 135, 10, -2 }, { 109, 10, -2 }, { 1624, 10, -2 }, { 27, 10, -2 }, { 7, 10, -2 }, { 311, 10, -2 }, { -204, 10, -2 }, { -119, 10, -2 }, { -1, 10, -2 }, { 3, 10, -1 }, { -19, 10, -2 }, { -32, 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 { 618197, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1914, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 242, 28, 365, 301, 458, 52, 331, 86, 236, 412, 386, 335, 421, 258, 24, 250, 74, 150, 66, 88, 336, 248, 2, 383, 260, 407, 475, 134, 230, 446, 77, 413, 354, 176, 144, 430, 321, 302, 101, 311, 270, 119, 455, 33, 65, 298, 107, 433, 160, 382, 231, 151, 269, 403, 85, 193, 96, 296, 419, 441, 216, 224, 396, 398, 377, 463, 219, 104, 451, 352, 350, 374, 117, 23, 358, 124, 330, 472, 312, 123, 68, 444, 373, 256, 211, 125, 333, 466, 223, 406, 191, 344, 158, 157, 93, 114, 280, 198, 361, 303, 271, 255, 118, 100, 113, 149, 320, 409, 202, 62, 109, 369, 272, 395, 183, 300, 246, 220, 468, 397, 247, 297, 161, 172, 186, 355, 171, 471, 371, 437, 343, 54, 287, 434, 442, 372, 310, 462, 460, 338, 226, 222, 411, 12, 288, 414, 141, 294, 38, 309, 267, 404, 133, 98, 416, 155, 457, 196, 229, 189, 61, 426, 92, 286, 215, 63, 90, 281, 401, 429, 364, 392, 26, 428, 473, 353, 203, 388, 314, 252, 273, 427, 315, 110, 322, 368, 167, 143, 194, 130, 142, 116, 138, 313, 347, 39, 459, 435, 177, 449, 323, 175, 360, 209, 127, 469, 103, 316, 253, 208, 381, 249, 6, 356, 4, 366, 27, 405, 228, 420, 402, 79, 384, 3, 467, 385, 84, 251, 448, 400, 195, 274, 129, 452, 332, 265, 91, 145, 345, 423, 393, 44, 57, 243, 362, 48, 205, 82, 217, 453, 135, 348, 201, 282, 351, 128, 174, 190, 241, 235, 188, 108, 99, 363, 346, 187, 37, 233, 94, 8, 474, 422, 318, 329, 261, 292, 275, 178, 359, 221, 55, 179, 289, 337, 181, 180, 218, 73, 168, 25, 58, 470, 278, 153, 51, 59, 476, 207, 13, 254, 156, 291, 136, 19, 139, 378, 279, 32, 67, 379, 328, 16, 80, 277, 106, 357, 464, 210, 173, 169, 29, 9, 232, 262, 465, 225, 164, 140, 75, 87, 137, 212, 268, 266, 166, 415, 334, 454, 283, 239, 30, 204, 200, 349, 126, 367, 132, 42, 14, 115, 53, 237, 7, 206, 390, 399, 182, 431, 154, 319, 47, 199, 456, 60, 440, 375, 31, 227, 213, 450, 276, 95, 83, 425, 46, 49, 20, 317, 102, 165, 417, 184, 76, 36, 131, 439, 389, 40, 197, 264, 326, 436, 18, 64, 22, 70, 295, 370, 461, 290, 78, 304, 257, 147, 325, 327, 41, 324, 152, 305, 89, 163, 72, 185, 244, 443, 34, 432, 424, 445, 192, 339, 21, 408, 380, 162, 10, 148, 159, 418, 105, 111, 122, 299, 391, 342, 284, 259, 71, 447, 285, 56, 69, 410, 50, 245, 340, 238, 214, 11, 97, 5, 341, 438, 308, 394, 35, 307, 112, 43, 146, 170, 240, 45, 293, 234, 306, 121, 17, 120, 376, 15, 81, 263, 387 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.23", "10 0.27", "11 -0.15", "12 -0.15", "13 0.23", "14 0.08", "15 -0.15", "16 0.08", "19 0.36", "2 -0.68", "25 0.15", "26 0.15", "27 0.4", "3 -0.53", "30 0.15", "31 0.45", "32 0.45", "4 -0.53", "5 -0.9", "6 0.27", "7 0.42", "8 -0.14" } }, { 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 { 5, 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 1 hydrophobe", "1 2 acceptor", "1 2 donor", "1 3 donor", "1 4 donor", "1 5 cation", "1 5 donor", "6 8 11 12 14 15 16 rings" } } }, count { heavy-atom 16, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 10 } } }