PC-Compounds ::= { { id { id cid 8977 }, 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 { p, p, o, o, o, o, o, o, o, o, o, o, o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 8, 10, 11, 12, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 25, 26 }, aid2 { 6, 7, 8, 9, 7, 11, 12, 13, 21, 22, 19, 35, 20, 36, 23, 41, 27, 42, 43, 21, 24, 25, 24, 28, 38, 25, 26, 27, 28, 28, 39, 40, 20, 21, 29, 22, 30, 31, 23, 32, 33, 34, 26, 37, 27 }, order { single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 19, above 4, top 21, bottom 20, below 29, parity counterclockwise, type tetrahedral }, tetrahedral { center 20, above 5, top 19, bottom 22, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 21, above 3, top 14, bottom 19, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 22, above 3, top 20, bottom 23, below 32, parity clockwise, 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 }, conformers { { x { { 4722, 10, -3 }, { 35197, 10, -4 }, { 4853, 10, -4 }, { -10967, 10, -4 }, { 9754, 10, -4 }, { 32945, 10, -4 }, { 44455, 10, -4 }, { 56425, 10, -4 }, { 53262, 10, -4 }, { -46557, 10, -4 }, { 38635, 10, -4 }, { 42482, 10, -4 }, { 20629, 10, -4 }, { -16104, 10, -4 }, { -38456, 10, -4 }, { -199, 10, -2 }, { -53949, 10, -4 }, { -6026, 10, -3 }, { -887, 10, -3 }, { 5105, 10, -4 }, { -8898, 10, -4 }, { 13316, 10, -4 }, { 26284, 10, -4 }, { -29048, 10, -4 }, { -10942, 10, -4 }, { -3127, 10, -3 }, { -44343, 10, -4 }, { -50997, 10, -4 }, { -1662, 10, -3 }, { 523, 10, -3 }, { -13392, 10, -4 }, { 15514, 10, -4 }, { 24251, 10, -4 }, { 32679, 10, -4 }, { -19887, 10, -4 }, { 18849, 10, -4 }, { -698, 10, -4 }, { -36857, 10, -4 }, { -57873, 10, -4 }, { -69778, 10, -4 }, { 60558, 10, -4 }, { 33556, 10, -4 }, { 38228, 10, -4 } }, y { { 1665, 10, -4 }, { -23941, 10, -4 }, { 10846, 10, -4 }, { 38103, 10, -4 }, { 37388, 10, -4 }, { 9301, 10, -4 }, { -10821, 10, -4 }, { 11512, 10, -4 }, { -2161, 10, -4 }, { -2977, 10, -3 }, { -32704, 10, -4 }, { -32024, 10, -4 }, { -21074, 10, -4 }, { 2423, 10, -4 }, { 5715, 10, -4 }, { -17224, 10, -4 }, { -11862, 10, -4 }, { 6864, 10, -4 }, { 2576, 10, -3 }, { 25034, 10, -4 }, { 1431, 10, -3 }, { 20194, 10, -4 }, { 13396, 10, -4 }, { -874, 10, -4 }, { -785, 10, -3 }, { -12814, 10, -4 }, { -1905, 10, -3 }, { -342, 10, -4 }, { 24988, 10, -4 }, { 17622, 10, -4 }, { 17228, 10, -4 }, { 28387, 10, -4 }, { 4592, 10, -4 }, { 20273, 10, -4 }, { 37795, 10, -4 }, { 3607, 10, -3 }, { -7915, 10, -4 }, { 14617, 10, -4 }, { 15698, 10, -4 }, { 3537, 10, -4 }, { 19317, 10, -4 }, { -40925, 10, -4 }, { -40123, 10, -4 } }, z { { -6744, 10, -4 }, { 1326, 10, -4 }, { -6875, 10, -4 }, { -86, 10, -3 }, { 16841, 10, -4 }, { -7704, 10, -4 }, { 3146, 10, -4 }, { 2203, 10, -4 }, { -19943, 10, -4 }, { 9402, 10, -4 }, { 14464, 10, -4 }, { -10624, 10, -4 }, { -82, 10, -3 }, { 426, 10, -4 }, { -8586, 10, -4 }, { 10608, 10, -4 }, { -3321, 10, -4 }, { -1617, 10, -3 }, { 5979, 10, -4 }, { 11841, 10, -4 }, { -4163, 10, -4 }, { 17, 10, -4 }, { 4031, 10, -4 }, { -1773, 10, -4 }, { 8014, 10, -4 }, { 4443, 10, -4 }, { 3902, 10, -4 }, { -9062, 10, -4 }, { 13673, 10, -4 }, { 19928, 10, -4 }, { -13722, 10, -4 }, { -6952, 10, -4 }, { 10202, 10, -4 }, { 9643, 10, -4 }, { -4724, 10, -4 }, { 20007, 10, -4 }, { 11465, 10, -4 }, { -13187, 10, -4 }, { -2054, 10, -3 }, { -17267, 10, -4 }, { -2066, 10, -4 }, { 16151, 10, -4 }, { -14162, 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 "0000231100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 155664, 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 { 96729, 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 { "11796584 16 18186513328221478505", "12553582 1 18272364300236222534", "12760667 363 18343023242236956172", "12788726 201 18339924792673608618", "13134695 92 17630889511535652889", "13402501 40 18335420218157610314", "13631057 29 18341341011696911308", "14251757 17 17968367962202337975", "14790565 3 17618223906277362929", "14840074 17 17704072910320405303", "14866123 147 18052257298236233753", "14931854 50 18334305232253342662", "15183329 4 18408602544156022069", "15664445 248 17822007666199599948", "15927050 60 17478327995631331708", "17349148 13 16845302691126087925", "17492 89 18197216949965823622", "17909252 39 18271816666627230706", "18222031 100 17704352177837029596", "21250096 35 18341895194698752886", "21279426 13 18263918857134480749", "21315764 371 15769479993815386279", "2215653 11 18410567401504637511", "23559900 14 18263918994294300765", "25222932 49 18270682111728362590", "2871803 45 18411423908357289796", "3004659 81 17968090894347629546", "3421961 26 18270119165774275144", "345986 75 17775568619551468177", "463206 1 18266744769068434726", "5265222 85 17757557726342740188", "5283173 99 18114456756617947429", "5309563 4 18341056318835024243" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49446, 10, -2 }, { 1269, 10, -2 }, { 413, 10, -2 }, { 126, 10, -2 }, { 142, 10, -2 }, { 61, 10, -2 }, { 11, 10, -2 }, { -779, 10, -2 }, { 439, 10, -2 }, { -202, 10, -2 }, { -161, 10, -2 }, { -28, 10, -2 }, { 6, 10, -2 }, { 106, 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 { 1026649, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2847, 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 { 1, 266, 197, 305, 287, 358, 26, 158, 28, 112, 44, 292, 321, 71, 118, 349, 380, 42, 362, 255, 330, 98, 252, 263, 109, 195, 120, 296, 171, 279, 66, 17, 332, 81, 329, 204, 3, 320, 160, 311, 257, 90, 274, 91, 203, 309, 47, 48, 395, 253, 22, 218, 53, 397, 262, 189, 149, 137, 222, 56, 345, 302, 299, 319, 9, 348, 35, 154, 127, 38, 8, 289, 80, 128, 208, 313, 194, 23, 139, 46, 341, 40, 169, 328, 138, 43, 176, 248, 32, 265, 172, 340, 312, 303, 350, 50, 199, 161, 307, 245, 177, 6, 251, 202, 229, 220, 215, 52, 110, 387, 76, 167, 227, 327, 323, 285, 27, 79, 103, 308, 173, 322, 151, 34, 62, 236, 117, 339, 7, 134, 162, 306, 315, 33, 115, 300, 258, 213, 107, 88, 354, 223, 10, 399, 69, 37, 297, 178, 196, 316, 105, 357, 344, 282, 226, 351, 191, 41, 294, 85, 278, 83, 270, 389, 217, 93, 184, 228, 89, 371, 256, 156, 129, 383, 214, 181, 122, 237, 99, 325, 182, 168, 338, 390, 104, 114, 295, 45, 304, 201, 31, 284, 145, 211, 15, 225, 70, 331, 200, 188, 368, 233, 95, 381, 216, 276, 243, 193, 175, 19, 230, 234, 293, 5, 212, 318, 326, 146, 335, 119, 51, 346, 4, 192, 261, 135, 219, 333, 106, 153, 210, 254, 163, 310, 224, 140, 280, 165, 385, 67, 366, 343, 82, 241, 64, 101, 130, 267, 121, 150, 102, 86, 394, 111, 77, 240, 20, 159, 235, 144, 249, 342, 283, 157, 353, 291, 84, 392, 166, 376, 324, 155, 290, 87, 386, 373, 336, 250, 286, 16, 68, 400, 281, 260, 25, 277, 108, 369, 317, 13, 246, 14, 377, 74, 136, 384, 24, 187, 231, 382, 126, 363, 61, 164, 298, 78, 221, 60, 92, 364, 314, 269, 116, 63, 273, 147, 141, 242, 360, 170, 247, 206, 355, 393, 275, 18, 174, 97, 59, 388, 133, 65, 49, 113, 11, 205, 152, 268, 180, 370, 123, 96, 29, 73, 374, 124, 198, 244, 179, 186, 21, 359, 272, 132, 143, 148, 259, 264, 36, 356, 183, 54, 238, 57, 352, 30, 2, 391, 365, 94, 12, 190, 367, 232, 72, 396, 347, 207, 301, 361, 337, 398, 39, 125, 239, 58, 209, 185, 288, 100, 55, 131, 142, 372, 75, 375, 334, 271, 378, 379 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 1.51", "10 -0.57", "11 -0.77", "12 -0.77", "13 -0.7", "14 0.05", "15 -0.53", "16 -0.57", "17 -0.66", "18 -0.85", "19 0.28", "2 1.51", "20 0.28", "21 0.54", "22 0.28", "23 0.28", "24 -0.07", "25 0.04", "26 0.14", "27 0.87", "28 0.55", "3 -0.56", "35 0.4", "36 0.4", "37 0.15", "38 0.4", "39 0.4", "4 -0.68", "40 0.4", "41 0.5", "42 0.5", "43 0.5", "5 -0.68", "6 -0.55", "7 -0.54", "8 -0.77", "9 -0.7" } }, { 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 { "19", "1 10 acceptor", "1 11 acceptor", "1 12 acceptor", "1 13 acceptor", "1 15 donor", "1 17 donor", "1 18 donor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 8 acceptor", "1 9 acceptor", "3 14 16 25 cation", "4 2 11 12 13 anion", "5 14 16 24 25 26 rings", "5 3 19 20 21 22 rings", "6 15 17 24 26 27 28 rings" } } }, count { heavy-atom 28, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }