PC-Compounds ::= { { id { id cid 69040450 }, 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, 50, 51, 52, 53, 54, 55 }, element { f, f, o, n, n, n, c, c, c, c, c, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 27, 27, 27, 28, 28, 29, 29 }, aid2 { 21, 30, 13, 7, 8, 10, 13, 27, 42, 18, 29, 11, 13, 31, 9, 32, 33, 12, 34, 35, 14, 15, 16, 17, 18, 36, 37, 19, 38, 20, 39, 22, 40, 23, 41, 24, 21, 25, 21, 43, 26, 44, 26, 45, 28, 46, 47, 48, 49, 50, 51, 52, 53, 30, 54, 30, 55 }, order { single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single } }, stereo { tetrahedral { center 7, above 4, top 11, bottom 13, below 31, 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, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, conformers { { x { { 64192, 10, -4 }, { -61951, 10, -4 }, { 2831, 10, -4 }, { 1204, 10, -3 }, { 197, 10, -4 }, { -31738, 10, -4 }, { 7923, 10, -4 }, { 2075, 10, -4 }, { 363, 10, -4 }, { 2523, 10, -3 }, { -3003, 10, -4 }, { -9897, 10, -4 }, { 3396, 10, -4 }, { 30738, 10, -4 }, { 3288, 10, -3 }, { -1639, 10, -3 }, { 309, 10, -4 }, { -23928, 10, -4 }, { 43894, 10, -4 }, { 46036, 10, -4 }, { 51543, 10, -4 }, { -26468, 10, -4 }, { -9768, 10, -4 }, { -28073, 10, -4 }, { 49759, 10, -4 }, { -23157, 10, -4 }, { -4251, 10, -4 }, { -4107, 10, -3 }, { -44307, 10, -4 }, { -49406, 10, -4 }, { 16168, 10, -4 }, { 4893, 10, -4 }, { -7578, 10, -4 }, { -2595, 10, -4 }, { 9846, 10, -4 }, { -9992, 10, -4 }, { -6718, 10, -4 }, { 25107, 10, -4 }, { 29042, 10, -4 }, { -19444, 10, -4 }, { 10646, 10, -4 }, { 1388, 10, -4 }, { 51985, 10, -4 }, { -36894, 10, -4 }, { -7193, 10, -4 }, { -2152, 10, -3 }, { 43995, 10, -4 }, { 59972, 10, -4 }, { 49955, 10, -4 }, { -31004, 10, -4 }, { -11965, 10, -4 }, { 4291, 10, -4 }, { -8247, 10, -4 }, { -44699, 10, -4 }, { -50402, 10, -4 } }, y { { 11888, 10, -4 }, { 10174, 10, -4 }, { -12008, 10, -4 }, { -2445, 10, -4 }, { -33586, 10, -4 }, { 22331, 10, -4 }, { -16338, 10, -4 }, { 7757, 10, -4 }, { 17566, 10, -4 }, { 1214, 10, -4 }, { -1865, 10, -3 }, { 28703, 10, -4 }, { -20122, 10, -4 }, { 12642, 10, -4 }, { -6586, 10, -4 }, { -17516, 10, -4 }, { -21914, 10, -4 }, { 23674, 10, -4 }, { 16272, 10, -4 }, { -2956, 10, -4 }, { 8474, 10, -4 }, { -19648, 10, -4 }, { -24048, 10, -4 }, { 20731, 10, -4 }, { 28496, 10, -4 }, { -22914, 10, -4 }, { -3972, 10, -3 }, { 16112, 10, -4 }, { 17816, 10, -4 }, { 14599, 10, -4 }, { -23282, 10, -4 }, { 1317, 10, -3 }, { 335, 10, -3 }, { 11987, 10, -4 }, { 22442, 10, -4 }, { 35422, 10, -4 }, { 34844, 10, -4 }, { 18815, 10, -4 }, { -15427, 10, -4 }, { -15052, 10, -4 }, { -22938, 10, -4 }, { -39639, 10, -4 }, { -8994, 10, -4 }, { -18767, 10, -4 }, { -26608, 10, -4 }, { 21972, 10, -4 }, { 31776, 10, -4 }, { 26564, 10, -4 }, { 36679, 10, -4 }, { -24575, 10, -4 }, { -47071, 10, -4 }, { -44755, 10, -4 }, { -32227, 10, -4 }, { 13697, 10, -4 }, { 16802, 10, -4 } }, z { { 8229, 10, -4 }, { -4664, 10, -4 }, { -26525, 10, -4 }, { -3259, 10, -4 }, { -18351, 10, -4 }, { 11311, 10, -4 }, { -3268, 10, -4 }, { -6443, 10, -4 }, { 5157, 10, -4 }, { -358, 10, -4 }, { 6934, 10, -4 }, { 2642, 10, -4 }, { -17305, 10, -4 }, { -6154, 10, -4 }, { 8315, 10, -4 }, { 3189, 10, -4 }, { 20084, 10, -4 }, { 357, 10, -4 }, { -3278, 10, -4 }, { 11193, 10, -4 }, { 5396, 10, -4 }, { 12595, 10, -4 }, { 29492, 10, -4 }, { -12532, 10, -4 }, { -9493, 10, -4 }, { 25745, 10, -4 }, { -30655, 10, -4 }, { -14295, 10, -4 }, { 9207, 10, -4 }, { -3268, 10, -4 }, { -1206, 10, -4 }, { -15556, 10, -4 }, { -8874, 10, -4 }, { 14142, 10, -4 }, { 7651, 10, -4 }, { 1132, 10, -3 }, { -5877, 10, -4 }, { -13086, 10, -4 }, { 13256, 10, -4 }, { -6935, 10, -4 }, { 23205, 10, -4 }, { -10282, 10, -4 }, { 17983, 10, -4 }, { 9681, 10, -4 }, { 39727, 10, -4 }, { -21086, 10, -4 }, { -18209, 10, -4 }, { -12945, 10, -4 }, { -2226, 10, -4 }, { 33067, 10, -4 }, { -28241, 10, -4 }, { -35247, 10, -4 }, { -3753, 10, -3 }, { -24238, 10, -4 }, { 18125, 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 "041D794200000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 894984, 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 { 35522, 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 { "108634 29 18261408706543198739", "10906281 52 18340504291463815921", "11370993 70 17822570491413930921", "11421498 54 15697998479793295851", "11578080 2 17628396776471415987", "12422481 6 18048633487982953193", "12597179 24 18411144605927292022", "13583140 156 16950569860986380752", "14787075 74 18410849941544151049", "15163728 17 18202008706963751191", "15775530 1 18124346867878639510", "16114785 44 18123179371413423730", "20197701 30 17749946665914496025", "22182313 1 18127439850185431542", "23419403 2 17696235497012010750", "23598288 3 18266744773869038004", "376196 1 18266732489587909568", "392239 28 18261115115336983473", "394222 165 17396090748384026518", "4340502 62 18115028502991684861", "497634 4 17096088134116791414", "5171179 24 17911513521548027417", "550186 7 18190197821809261134", "6669772 16 18261392183223782018", "9981440 41 18272370841075599899" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58203, 10, -2 }, { 1019, 10, -2 }, { 439, 10, -2 }, { 243, 10, -2 }, { 588, 10, -2 }, { 169, 10, -2 }, { 77, 10, -2 }, { -1022, 10, -2 }, { -15, 10, -1 }, { -218, 10, -2 }, { 104, 10, -2 }, { -108, 10, -2 }, { 335, 10, -2 }, { 63, 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 { 1244163, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3235, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 254, 290, 213, 62, 269, 238, 328, 314, 277, 322, 250, 262, 172, 241, 270, 367, 130, 178, 232, 336, 114, 374, 362, 187, 49, 255, 48, 260, 175, 299, 368, 59, 342, 234, 279, 335, 200, 53, 247, 190, 324, 64, 380, 137, 292, 63, 321, 239, 212, 348, 24, 38, 215, 283, 284, 350, 174, 285, 155, 370, 55, 331, 358, 87, 382, 278, 117, 68, 109, 223, 383, 224, 184, 75, 341, 361, 166, 209, 128, 251, 282, 185, 65, 307, 77, 203, 357, 132, 381, 161, 189, 201, 219, 330, 378, 253, 91, 202, 311, 220, 236, 102, 116, 317, 4, 145, 305, 8, 88, 9, 26, 318, 301, 147, 60, 3, 351, 386, 73, 315, 21, 160, 355, 169, 180, 32, 343, 325, 148, 118, 268, 54, 61, 74, 227, 379, 199, 326, 123, 149, 274, 192, 163, 300, 80, 346, 312, 211, 104, 156, 230, 257, 377, 231, 286, 146, 353, 162, 119, 237, 345, 67, 295, 252, 246, 373, 179, 11, 197, 69, 129, 385, 376, 34, 298, 375, 329, 214, 352, 58, 25, 164, 258, 165, 188, 141, 248, 66, 323, 316, 218, 100, 93, 182, 204, 243, 338, 22, 198, 310, 152, 41, 95, 206, 39, 333, 121, 296, 222, 340, 30, 15, 181, 287, 108, 173, 89, 242, 46, 183, 170, 359, 92, 249, 210, 263, 240, 186, 5, 221, 168, 327, 136, 363, 288, 384, 82, 81, 106, 159, 47, 98, 266, 33, 151, 196, 85, 17, 150, 313, 191, 94, 267, 293, 158, 194, 347, 99, 319, 261, 45, 225, 122, 208, 37, 304, 97, 217, 1, 387, 344, 111, 272, 139, 339, 36, 306, 19, 138, 110, 256, 144, 291, 115, 124, 135, 354, 84, 337, 281, 40, 43, 72, 157, 134, 264, 228, 271, 113, 364, 103, 12, 171, 133, 153, 23, 233, 371, 79, 140, 71, 280, 6, 275, 195, 56, 176, 18, 229, 13, 112, 289, 334, 332, 302, 303, 16, 308, 125, 10, 356, 294, 86, 365, 366, 167, 360, 76, 154, 120, 83, 96, 244, 245, 20, 297, 7, 27, 70, 105, 107, 42, 265, 51, 207, 50, 216, 320, 226, 143, 14, 235, 388, 372, 90, 276, 29, 193, 177, 131, 127, 259, 28, 349, 78, 142, 273, 126, 369, 44, 52, 309, 35, 57, 31, 101, 205 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.19", "10 0.1", "11 -0.14", "12 0.14", "13 0.57", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.17", "19 -0.14", "2 -0.19", "20 -0.15", "21 0.19", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.14", "26 -0.15", "27 0.3", "28 -0.15", "29 0.16", "3 -0.57", "30 0.19", "38 0.15", "39 0.15", "4 -0.84", "40 0.15", "41 0.15", "42 0.37", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.73", "50 0.15", "54 0.15", "55 0.15", "6 -0.62", "7 0.57", "8 0.37" } }, { 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 { "7", "1 3 acceptor", "1 4 cation", "1 5 donor", "1 6 acceptor", "6 10 14 15 19 20 21 rings", "6 11 16 17 22 23 26 rings", "6 6 18 24 28 29 30 rings" } } }, count { heavy-atom 30, 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 4 } } }