PC-Compounds ::= { { id { id cid 205958 }, 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 }, element { o, o, n, n, n, n, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23 }, aid2 { 11, 44, 14, 18, 7, 9, 31, 8, 10, 32, 6, 12, 17, 13, 8, 24, 25, 26, 27, 11, 28, 29, 12, 13, 14, 30, 15, 16, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 19, 20, 21, 45, 22, 46, 23, 47, 23, 48, 49 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 11, above 1, top 9, bottom 14, below 30, 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, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, conformers { { x { { -43844, 10, -4 }, { -3481, 10, -3 }, { -7809, 10, -4 }, { 15384, 10, -4 }, { 39347, 10, -4 }, { 4748, 10, -3 }, { -137, 10, -4 }, { 14466, 10, -4 }, { -21824, 10, -4 }, { 26201, 10, -4 }, { -30244, 10, -4 }, { 26415, 10, -4 }, { 3931, 10, -3 }, { -29652, 10, -4 }, { 15836, 10, -4 }, { 44701, 10, -4 }, { 44777, 10, -4 }, { -29577, 10, -4 }, { -24946, 10, -4 }, { -28935, 10, -4 }, { -19608, 10, -4 }, { -23597, 10, -4 }, { -18935, 10, -4 }, { -4239, 10, -4 }, { -695, 10, -4 }, { 19935, 10, -4 }, { 1861, 10, -3 }, { -22794, 10, -4 }, { -25999, 10, -4 }, { -26998, 10, -4 }, { -3927, 10, -4 }, { 6641, 10, -4 }, { -19299, 10, -4 }, { -36049, 10, -4 }, { 13489, 10, -4 }, { 1889, 10, -3 }, { 6634, 10, -4 }, { 41016, 10, -4 }, { 55643, 10, -4 }, { 42197, 10, -4 }, { 44684, 10, -4 }, { 55026, 10, -4 }, { 38613, 10, -4 }, { -44111, 10, -4 }, { -25571, 10, -4 }, { -32544, 10, -4 }, { -16028, 10, -4 }, { -23068, 10, -4 }, { -14783, 10, -4 } }, y { { -2666, 10, -3 }, { -1338, 10, -4 }, { -24, 10, -1 }, { -9812, 10, -4 }, { 11418, 10, -4 }, { 1001, 10, -4 }, { -28182, 10, -4 }, { -2413, 10, -3 }, { -2772, 10, -3 }, { -3264, 10, -4 }, { -22924, 10, -4 }, { 9323, 10, -4 }, { -7987, 10, -4 }, { -7811, 10, -4 }, { 19457, 10, -4 }, { -21065, 10, -4 }, { 23315, 10, -4 }, { 10947, 10, -4 }, { 19175, 10, -4 }, { 15082, 10, -4 }, { 31686, 10, -4 }, { 27595, 10, -4 }, { 35895, 10, -4 }, { -23535, 10, -4 }, { -3906, 10, -3 }, { -27299, 10, -4 }, { -29336, 10, -4 }, { -38625, 10, -4 }, { -23616, 10, -4 }, { -27935, 10, -4 }, { -28205, 10, -4 }, { -4747, 10, -4 }, { -4948, 10, -4 }, { -5087, 10, -4 }, { 20772, 10, -4 }, { 29133, 10, -4 }, { 16504, 10, -4 }, { -29107, 10, -4 }, { -21214, 10, -4 }, { -23282, 10, -4 }, { 31339, 10, -4 }, { 21382, 10, -4 }, { 25936, 10, -4 }, { -36342, 10, -4 }, { 16417, 10, -4 }, { 8642, 10, -4 }, { 38178, 10, -4 }, { 30873, 10, -4 }, { 45639, 10, -4 } }, z { { -8797, 10, -4 }, { -1702, 10, -4 }, { -709, 10, -4 }, { 7814, 10, -4 }, { -6357, 10, -4 }, { -3915, 10, -4 }, { 10945, 10, -4 }, { 9414, 10, -4 }, { 67, 10, -3 }, { 2672, 10, -4 }, { -11178, 10, -4 }, { -2556, 10, -4 }, { 164, 10, -3 }, { -13293, 10, -4 }, { -4336, 10, -4 }, { 5793, 10, -4 }, { -12494, 10, -4 }, { 1327, 10, -4 }, { -8885, 10, -4 }, { 1459, 10, -3 }, { -5799, 10, -4 }, { 17676, 10, -4 }, { 7481, 10, -4 }, { 19998, 10, -4 }, { 12211, 10, -4 }, { 18353, 10, -4 }, { 706, 10, -4 }, { 1502, 10, -4 }, { 9957, 10, -4 }, { -20375, 10, -4 }, { -9145, 10, -4 }, { 9031, 10, -4 }, { -15517, 10, -4 }, { -21771, 10, -4 }, { -14946, 10, -4 }, { -226, 10, -4 }, { 782, 10, -4 }, { -636, 10, -4 }, { 5108, 10, -4 }, { 16207, 10, -4 }, { -5077, 10, -4 }, { -15771, 10, -4 }, { -21127, 10, -4 }, { -7933, 10, -4 }, { -19368, 10, -4 }, { 22559, 10, -4 }, { -13736, 10, -4 }, { 28016, 10, -4 }, { 9884, 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 "000324860000000D" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 461812, 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 { 50755, 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 { "10708813 3 18264486174578842950", "10764073 3 11671215419183722341", "10871710 139 18410017662928666541", "12596599 1 18270404884415583476", "12788726 201 18340771549612784975", "12978246 48 18193838145710401801", "13032168 30 18339364170476930185", "13631057 29 18270400632656994756", "13899415 154 18197214957380670455", "14117953 113 17040056655569868726", "14123250 116 18410295800262218163", "14251751 93 18341329972728861014", "14468879 13 16806709717069154005", "14931854 50 18263921214438413550", "20775438 99 16399118918080859383", "21095088 737 18264209278084963592", "21141583 151 18196652015114467033", "21857420 4 15185383377901409567", "469060 322 15575569118197156131", "5048184 11 18267023855979707113", "5895379 119 18341044143356997458", "6438718 38 18131359617253614143", "7164475 11 18413385458296821978" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44167, 10, -2 }, { 929, 10, -2 }, { 484, 10, -2 }, { 133, 10, -2 }, { 776, 10, -2 }, { 7, 10, -2 }, { 18, 10, -2 }, { 44, 10, -2 }, { -168, 10, -2 }, { -335, 10, -2 }, { 32, 10, -2 }, { -8, 10, -1 }, { 32, 10, -2 }, { -297, 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 { 907701, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2575, 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 { 13, 66, 251, 53, 27, 313, 38, 3, 216, 1, 380, 57, 321, 226, 344, 295, 14, 51, 241, 343, 55, 230, 48, 337, 215, 94, 280, 359, 345, 58, 114, 182, 61, 30, 256, 108, 389, 24, 208, 255, 42, 340, 386, 49, 122, 331, 356, 159, 186, 277, 382, 107, 79, 220, 388, 238, 314, 286, 360, 78, 205, 18, 224, 67, 100, 9, 165, 222, 298, 175, 10, 86, 21, 123, 300, 178, 296, 287, 52, 15, 161, 385, 318, 249, 166, 153, 91, 301, 87, 193, 225, 25, 270, 16, 303, 46, 69, 274, 83, 105, 136, 56, 195, 12, 11, 288, 135, 247, 310, 116, 128, 327, 379, 245, 260, 329, 68, 146, 6, 35, 77, 221, 124, 185, 223, 352, 194, 308, 237, 130, 271, 162, 319, 322, 54, 117, 19, 187, 263, 125, 154, 375, 29, 281, 33, 174, 81, 22, 305, 152, 275, 353, 294, 142, 228, 121, 212, 50, 381, 26, 73, 366, 248, 234, 297, 93, 264, 151, 236, 361, 197, 362, 111, 74, 242, 72, 62, 341, 357, 143, 284, 156, 239, 90, 332, 75, 127, 118, 98, 304, 7, 358, 336, 203, 139, 257, 112, 176, 218, 214, 307, 367, 41, 395, 32, 192, 315, 97, 20, 4, 126, 140, 267, 316, 338, 170, 109, 168, 291, 44, 43, 191, 120, 103, 148, 180, 198, 371, 76, 325, 219, 158, 171, 392, 368, 394, 278, 377, 369, 258, 334, 354, 39, 383, 355, 232, 189, 363, 104, 311, 88, 235, 299, 250, 210, 330, 37, 177, 276, 149, 163, 342, 351, 17, 99, 131, 240, 63, 254, 317, 34, 302, 283, 102, 261, 2, 364, 179, 265, 80, 137, 65, 82, 200, 292, 269, 106, 31, 64, 209, 326, 40, 119, 133, 134, 84, 285, 384, 183, 150, 282, 145, 231, 273, 172, 101, 290, 184, 328, 164, 262, 181, 144, 8, 243, 115, 96, 92, 306, 347, 95, 272, 167, 110, 378, 207, 339, 59, 141, 169, 188, 244, 5, 312, 393, 71, 45, 113, 60, 229, 217, 370, 190, 289, 132, 293, 324, 246, 350, 227, 129, 365, 85, 387, 253, 28, 160, 320, 147, 196, 323, 252, 374, 279, 23, 199, 36, 70, 309, 233, 47, 206, 201, 213, 266, 211, 349, 333, 335, 268, 348, 259, 204, 376, 173, 390, 202, 157, 138, 373, 372, 346, 155, 391, 89 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.68", "10 0.08", "11 0.28", "12 -0.33", "13 0.11", "14 0.28", "15 0.18", "16 0.18", "17 0.26", "18 0.08", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "3 -0.9", "31 0.36", "32 0.4", "4 -0.85", "44 0.4", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 0.31", "6 -0.71", "7 0.27", "8 0.37", "9 0.27" } }, { 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 { "10", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 cation", "1 3 donor", "1 4 cation", "1 4 donor", "1 6 acceptor", "5 5 6 10 12 13 rings", "6 18 19 20 21 22 23 rings" } } }, count { heavy-atom 23, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }