PC-Compounds ::= { { id { id cid 94184 }, 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 }, element { o, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16 }, aid2 { 7, 29, 8, 32, 11, 14, 15, 11, 12, 26, 7, 8, 9, 10, 11, 17, 18, 19, 20, 21, 22, 23, 24, 25, 13, 27, 28, 14, 30, 31, 33, 34, 16, 35, 36, 37, 38, 39 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 1, top 11, bottom 6, below 17, parity counterclockwise, 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 }, conformers { { x { { -36831, 10, -4 }, { -6017, 10, -4 }, { -15566, 10, -4 }, { 35634, 10, -4 }, { -3306, 10, -4 }, { -21158, 10, -4 }, { -23909, 10, -4 }, { -7159, 10, -4 }, { -22337, 10, -4 }, { -31871, 10, -4 }, { -14027, 10, -4 }, { 7481, 10, -4 }, { 18885, 10, -4 }, { 25267, 10, -4 }, { 42007, 10, -4 }, { 52907, 10, -4 }, { -24024, 10, -4 }, { -5292, 10, -4 }, { 707, 10, -4 }, { -15037, 10, -4 }, { -3232, 10, -3 }, { -20395, 10, -4 }, { -32364, 10, -4 }, { -29749, 10, -4 }, { -41857, 10, -4 }, { -2832, 10, -4 }, { 355, 10, -3 }, { 11049, 10, -4 }, { -36674, 10, -4 }, { 26554, 10, -4 }, { 15277, 10, -4 }, { -11137, 10, -4 }, { 29551, 10, -4 }, { 18002, 10, -4 }, { 46375, 10, -4 }, { 34679, 10, -4 }, { 58033, 10, -4 }, { 60264, 10, -4 }, { 48722, 10, -4 } }, y { { 6928, 10, -4 }, { -18177, 10, -4 }, { 19872, 10, -4 }, { 859, 10, -4 }, { 1439, 10, -3 }, { -11615, 10, -4 }, { 2366, 10, -4 }, { -16887, 10, -4 }, { -11096, 10, -4 }, { -21526, 10, -4 }, { 13212, 10, -4 }, { 23784, 10, -4 }, { 1789, 10, -3 }, { 5747, 10, -4 }, { -10515, 10, -4 }, { -15232, 10, -4 }, { 1684, 10, -4 }, { -26752, 10, -4 }, { -10311, 10, -4 }, { -4215, 10, -4 }, { -8089, 10, -4 }, { -20981, 10, -4 }, { -21653, 10, -4 }, { -31729, 10, -4 }, { -18883, 10, -4 }, { 8365, 10, -4 }, { 32686, 10, -4 }, { 26816, 10, -4 }, { 8978, 10, -4 }, { 25551, 10, -4 }, { 15028, 10, -4 }, { -25984, 10, -4 }, { 8698, 10, -4 }, { -2186, 10, -4 }, { -7881, 10, -4 }, { -18531, 10, -4 }, { -24001, 10, -4 }, { -7294, 10, -4 }, { -17796, 10, -4 } }, z { { 114, 10, -4 }, { -1564, 10, -3 }, { 10656, 10, -4 }, { 3733, 10, -4 }, { -8265, 10, -4 }, { 2488, 10, -4 }, { -3802, 10, -4 }, { -1508, 10, -4 }, { 17851, 10, -4 }, { -266, 10, -3 }, { 434, 10, -4 }, { -6233, 10, -4 }, { 1961, 10, -4 }, { -4676, 10, -4 }, { -192, 10, -3 }, { 7467, 10, -4 }, { -14742, 10, -4 }, { 2902, 10, -4 }, { 2195, 10, -4 }, { 2223, 10, -3 }, { 21186, 10, -4 }, { 22184, 10, -4 }, { -13601, 10, -4 }, { 733, 10, -4 }, { 1003, 10, -4 }, { -16429, 10, -4 }, { -1204, 10, -4 }, { -16134, 10, -4 }, { 9609, 10, -4 }, { 3638, 10, -4 }, { 11924, 10, -4 }, { -18335, 10, -4 }, { -14331, 10, -4 }, { -6472, 10, -4 }, { -11619, 10, -4 }, { -3377, 10, -4 }, { 3414, 10, -4 }, { 9132, 10, -4 }, { 17256, 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 "00016FE800000008" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 261844, 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 { 40604, 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 { "10062212 137 18343017843869519967", "11321824 6 17700413864582929335", "12633257 1 17703802426491981016", "15196674 1 18409447011850963678", "17804303 29 18341618122306289284", "17977361 122 18187636952239116826", "20291156 8 18335420196919806282", "20621476 91 18117532151503531008", "23559900 14 18341603858825907664", "23728640 28 18272366447424516607" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 30081, 10, -2 }, { 776, 10, -2 }, { 275, 10, -2 }, { 112, 10, -2 }, { 1031, 10, -2 }, { 48, 10, -2 }, { 18, 10, -2 }, { -47, 10, -1 }, { 139, 10, -2 }, { -17, 10, -2 }, { -15, 10, -2 }, { -46, 10, -2 }, { -31, 10, -2 }, { -47, 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 { 566459, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1873, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 8, 46, 170, 96, 383, 433, 346, 88, 400, 340, 112, 27, 180, 304, 351, 50, 412, 286, 9, 300, 359, 155, 403, 353, 193, 246, 182, 367, 75, 54, 382, 345, 171, 265, 423, 399, 424, 130, 358, 121, 349, 350, 7, 102, 290, 218, 181, 161, 408, 62, 252, 250, 69, 334, 59, 373, 41, 139, 329, 372, 167, 192, 415, 222, 202, 58, 100, 240, 184, 95, 103, 10, 63, 394, 138, 379, 381, 280, 168, 405, 83, 380, 355, 438, 360, 411, 255, 269, 194, 105, 335, 254, 285, 437, 313, 80, 289, 430, 365, 65, 71, 292, 414, 369, 152, 395, 253, 26, 86, 301, 175, 183, 235, 388, 42, 311, 330, 156, 110, 302, 264, 387, 362, 82, 11, 401, 419, 200, 3, 166, 336, 219, 106, 275, 431, 256, 129, 188, 262, 51, 108, 316, 24, 145, 390, 72, 420, 341, 303, 260, 160, 107, 409, 224, 140, 396, 392, 45, 207, 23, 347, 407, 428, 209, 179, 143, 2, 64, 118, 361, 279, 322, 114, 251, 94, 172, 425, 151, 123, 272, 271, 70, 158, 259, 44, 67, 98, 89, 422, 366, 410, 348, 47, 417, 263, 137, 177, 113, 124, 238, 243, 270, 31, 197, 294, 37, 165, 237, 402, 147, 127, 363, 142, 282, 43, 371, 154, 284, 206, 109, 164, 210, 84, 77, 317, 352, 257, 391, 229, 221, 306, 35, 119, 120, 295, 325, 12, 393, 25, 81, 318, 19, 310, 277, 76, 227, 208, 266, 220, 226, 293, 78, 320, 268, 242, 248, 261, 40, 370, 85, 157, 32, 195, 149, 38, 385, 201, 274, 125, 376, 90, 126, 28, 338, 150, 389, 413, 213, 187, 356, 434, 132, 357, 332, 16, 20, 148, 315, 291, 276, 288, 186, 404, 122, 298, 337, 61, 223, 14, 344, 314, 368, 225, 17, 104, 159, 53, 4, 308, 49, 331, 283, 18, 111, 173, 79, 217, 342, 231, 185, 384, 245, 92, 305, 324, 321, 13, 174, 204, 91, 57, 406, 73, 133, 234, 191, 327, 55, 273, 15, 128, 5, 296, 326, 232, 60, 36, 339, 87, 215, 52, 233, 416, 153, 163, 319, 241, 34, 162, 115, 375, 377, 22, 333, 196, 307, 190, 21, 144, 136, 281, 374, 421, 297, 343, 6, 239, 101, 236, 30, 39, 249, 56, 116, 354, 429, 211, 214, 176, 205, 203, 309, 247, 228, 29, 189, 328, 287, 66, 68, 398, 323, 134, 33, 74, 258, 146, 135, 418, 1, 169, 48, 299, 141, 397, 99, 178, 435, 378, 386, 364, 312, 267, 436, 278, 426, 212, 117, 230, 244, 199, 427, 93, 198, 97, 216, 131, 432 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "14", "1 -0.68", "11 0.57", "12 0.3", "14 0.28", "15 0.28", "2 -0.68", "26 0.37", "29 0.4", "3 -0.57", "32 0.4", "4 -0.56", "5 -0.73", "7 0.34", "8 0.28" } }, { 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 { 9, 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 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "3 6 9 10 hydrophobe" } } }, count { heavy-atom 16, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }