PC-Compounds ::= { { id { id cid 11686065 }, 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, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80 }, element { cl, cl, o, o, o, o, 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, 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, h, h, h, h, h, h, h, h, h }, charge { { aid 7, value -1 }, { aid 10, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 25, 25, 26, 26, 27, 28, 30, 30, 31, 31, 31, 32, 32, 33, 33, 34, 34, 34, 36, 36, 37, 37, 37, 38, 39, 39, 40, 40, 40, 41, 41, 42, 42, 42, 43, 44, 44, 44, 45, 45 }, aid2 { 21, 22, 13, 28, 40, 29, 35, 44, 45, 13, 14, 17, 29, 31, 34, 38, 42, 43, 12, 13, 15, 16, 14, 18, 19, 20, 21, 46, 47, 48, 23, 49, 50, 22, 51, 24, 52, 25, 53, 26, 24, 28, 30, 54, 27, 29, 27, 55, 56, 32, 33, 57, 36, 58, 59, 35, 60, 35, 61, 37, 62, 63, 38, 39, 64, 65, 66, 67, 41, 68, 69, 70, 71, 43, 72, 45, 73, 74, 75, 76, 77, 78, 79, 80 }, order { single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 12, top 13, bottom 15, below 16, 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, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80 }, conformers { { x { { 12174, 10, -4 }, { 18372, 10, -4 }, { 22496, 10, -4 }, { 48739, 10, -4 }, { -38046, 10, -4 }, { 88416, 10, -4 }, { -87677, 10, -4 }, { 34029, 10, -4 }, { -42332, 10, -4 }, { -82843, 10, -4 }, { 13575, 10, -4 }, { 19986, 10, -4 }, { 23669, 10, -4 }, { 31899, 10, -4 }, { 178, 10, -4 }, { 12672, 10, -4 }, { 45459, 10, -4 }, { 1563, 10, -3 }, { 39767, 10, -4 }, { -10933, 10, -4 }, { -1353, 10, -4 }, { 23449, 10, -4 }, { 56834, 10, -4 }, { 35418, 10, -4 }, { -23591, 10, -4 }, { -14009, 10, -4 }, { -25129, 10, -4 }, { 57922, 10, -4 }, { -35185, 10, -4 }, { 66252, 10, -4 }, { -53942, 10, -4 }, { 68553, 10, -4 }, { 76885, 10, -4 }, { -38585, 10, -4 }, { 78035, 10, -4 }, { -66712, 10, -4 }, { -28767, 10, -4 }, { -71429, 10, -4 }, { -7382, 10, -3 }, { 5132, 10, -3 }, { -85643, 10, -4 }, { -87668, 10, -4 }, { -89985, 10, -4 }, { 97753, 10, -4 }, { -81833, 10, -4 }, { 6834, 10, -4 }, { 8925, 10, -4 }, { 2272, 10, -3 }, { 42236, 10, -4 }, { 48619, 10, -4 }, { 637, 10, -3 }, { 48868, 10, -4 }, { -10519, 10, -4 }, { 41426, 10, -4 }, { -15376, 10, -4 }, { -34947, 10, -4 }, { 65713, 10, -4 }, { -52693, 10, -4 }, { -54331, 10, -4 }, { 69457, 10, -4 }, { 83916, 10, -4 }, { -47496, 10, -4 }, { -34104, 10, -4 }, { -25904, 10, -4 }, { -3323, 10, -3 }, { -19635, 10, -4 }, { -66334, 10, -4 }, { -70416, 10, -4 }, { 58794, 10, -4 }, { 54812, 10, -4 }, { 42024, 10, -4 }, { -91368, 10, -4 }, { -84726, 10, -4 }, { -98656, 10, -4 }, { -9908, 10, -3 }, { 102971, 10, -4 }, { 93015, 10, -4 }, { 105325, 10, -4 }, { -83249, 10, -4 }, { -70883, 10, -4 } }, y { { 375, 10, -4 }, { 55331, 10, -4 }, { -19975, 10, -4 }, { -30427, 10, -4 }, { -14957, 10, -4 }, { -1271, 10, -3 }, { -39573, 10, -4 }, { -1033, 10, -4 }, { 8, 10, -1 }, { -8883, 10, -4 }, { 2779, 10, -4 }, { 15646, 10, -4 }, { -7891, 10, -4 }, { 12812, 10, -4 }, { 448, 10, -4 }, { 2153, 10, -4 }, { -7443, 10, -4 }, { 28724, 10, -4 }, { 22826, 10, -4 }, { -509, 10, -4 }, { -767, 10, -4 }, { 38948, 10, -4 }, { -8971, 10, -4 }, { 36021, 10, -4 }, { -2683, 10, -4 }, { -2942, 10, -4 }, { -39, 10, -2 }, { -20401, 10, -4 }, { -3689, 10, -4 }, { 1215, 10, -4 }, { 7824, 10, -4 }, { -21658, 10, -4 }, { -43, 10, -4 }, { 21102, 10, -4 }, { -11481, 10, -4 }, { 5701, 10, -4 }, { 27887, 10, -4 }, { -7096, 10, -4 }, { 16555, 10, -4 }, { -40759, 10, -4 }, { 14402, 10, -4 }, { -22485, 10, -4 }, { 1367, 10, -4 }, { -1935, 10, -4 }, { -27902, 10, -4 }, { 10355, 10, -4 }, { -7483, 10, -4 }, { 314, 10, -3 }, { -17189, 10, -4 }, { -1872, 10, -4 }, { 30893, 10, -4 }, { 20814, 10, -4 }, { 278, 10, -4 }, { 44027, 10, -4 }, { -3909, 10, -4 }, { -5594, 10, -4 }, { 10093, 10, -4 }, { -296, 10, -4 }, { 17086, 10, -4 }, { -30563, 10, -4 }, { 8211, 10, -4 }, { 27321, 10, -4 }, { 20159, 10, -4 }, { 37657, 10, -4 }, { 29534, 10, -4 }, { 2211, 10, -3 }, { -15982, 10, -4 }, { 26731, 10, -4 }, { -47662, 10, -4 }, { -36741, 10, -4 }, { -46262, 10, -4 }, { 22762, 10, -4 }, { -28624, 10, -4 }, { -22139, 10, -4 }, { -948, 10, -4 }, { -649, 10, -4 }, { 7328, 10, -4 }, { -4591, 10, -4 }, { -1996, 10, -3 }, { -2766, 10, -3 } }, z { { 28041, 10, -4 }, { 4539, 10, -4 }, { 982, 10, -4 }, { -1569, 10, -4 }, { -12339, 10, -4 }, { -21143, 10, -4 }, { 14146, 10, -4 }, { 9012, 10, -4 }, { -11279, 10, -4 }, { -3493, 10, -4 }, { -2658, 10, -4 }, { 2189, 10, -4 }, { 2499, 10, -4 }, { 8896, 10, -4 }, { 3574, 10, -4 }, { -17879, 10, -4 }, { 15075, 10, -4 }, { 72, 10, -3 }, { 14324, 10, -4 }, { -4797, 10, -4 }, { 1738, 10, -3 }, { 6146, 10, -4 }, { 5396, 10, -4 }, { 12893, 10, -4 }, { 645, 10, -4 }, { 22822, 10, -4 }, { 14455, 10, -4 }, { -245, 10, -3 }, { -8076, 10, -4 }, { 4411, 10, -4 }, { -20066, 10, -4 }, { -11392, 10, -4 }, { -453, 10, -3 }, { -6005, 10, -4 }, { -12431, 10, -4 }, { -1246, 10, -3 }, { -15365, 10, -4 }, { -10281, 10, -4 }, { -7607, 10, -4 }, { 7917, 10, -4 }, { -588, 10, -4 }, { -128, 10, -3 }, { 1352, 10, -4 }, { -21684, 10, -4 }, { 11958, 10, -4 }, { -22234, 10, -4 }, { -21551, 10, -4 }, { -22226, 10, -4 }, { 18884, 10, -4 }, { 23977, 10, -4 }, { -4512, 10, -4 }, { 19817, 10, -4 }, { -15595, 10, -4 }, { 17148, 10, -4 }, { 33562, 10, -4 }, { 18801, 10, -4 }, { 10604, 10, -4 }, { -27342, 10, -4 }, { -25924, 10, -4 }, { -17562, 10, -4 }, { -4792, 10, -4 }, { -4777, 10, -4 }, { 3918, 10, -4 }, { -11339, 10, -4 }, { -25229, 10, -4 }, { -16864, 10, -4 }, { -13799, 10, -4 }, { -9263, 10, -4 }, { 3886, 10, -4 }, { 17483, 10, -4 }, { 9603, 10, -4 }, { 3284, 10, -4 }, { -9906, 10, -4 }, { -1215, 10, -4 }, { 6766, 10, -4 }, { -1214, 10, -3 }, { -25107, 10, -4 }, { -29133, 10, -4 }, { 19461, 10, -4 }, { 10765, 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 "00B250B100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1735933, 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 { 50839, 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 { "11115154 58 18410015408061072704", "11135926 11 14836400307860266997", "11443803 9 14057009329746793696", "11456790 92 16917352545796745459", "11621639 179 18116136780262922325", "11672396 43 17918280839654548305", "12144600 37 18337670923540586307", "12166972 35 17774712117426974784", "13617811 41 18410009915530708452", "13811026 1 18410008853449628378", "14294032 229 16153694424369269999", "14747282 305 15481566191418778150", "150020 25 18334005108786672911", "15064986 266 18131074809883487497", "15198563 99 18267316340034361932", "15439362 3 18196927993182690976", "18608769 82 18040713650357652607", "20105231 36 18413670201617402111", "21049683 271 18408323263992379420", "21792965 169 17917719027925950449", "23559900 14 18340753918888209465", "23569943 247 17755572746602728683", "23576562 1 18339077219907196900", "249057 3 18343295976854927871", "4098825 35 18412257346687089137", "4516262 110 12468355773894543626", "5028188 123 17967533468112378991", "57527295 17 18042122068353938904", "5776283 40 18261112976073984938" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 88553, 10, -2 }, { 2914, 10, -2 }, { 441, 10, -2 }, { 196, 10, -2 }, { 28, 10, 0 }, { 314, 10, -2 }, { -25, 10, -2 }, { -2019, 10, -2 }, { 1104, 10, -2 }, { -19, 10, -1 }, { -125, 10, -2 }, { -112, 10, -2 }, { -15, 10, -2 }, { 388, 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 { 1914986, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 491, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 299, 308, 147, 157, 360, 349, 158, 35, 293, 68, 31, 145, 85, 217, 241, 144, 276, 395, 441, 272, 28, 311, 406, 341, 269, 401, 202, 279, 317, 218, 323, 16, 440, 261, 338, 57, 403, 172, 193, 23, 94, 409, 425, 352, 365, 92, 280, 260, 411, 383, 156, 121, 129, 319, 364, 128, 362, 250, 295, 102, 201, 151, 70, 290, 126, 336, 127, 60, 325, 228, 215, 2, 437, 302, 34, 335, 243, 199, 291, 278, 321, 91, 388, 413, 419, 322, 265, 90, 210, 285, 423, 108, 404, 113, 117, 253, 424, 53, 310, 238, 107, 257, 355, 64, 236, 294, 363, 25, 268, 324, 296, 368, 359, 300, 303, 198, 232, 384, 21, 181, 192, 418, 407, 154, 122, 18, 426, 161, 148, 78, 432, 356, 347, 234, 283, 284, 219, 427, 240, 27, 188, 255, 186, 421, 417, 389, 20, 267, 301, 251, 101, 235, 371, 80, 402, 170, 52, 97, 405, 63, 13, 96, 225, 191, 109, 177, 420, 69, 66, 220, 56, 229, 75, 307, 281, 339, 380, 289, 46, 189, 370, 366, 47, 282, 357, 262, 382, 116, 263, 342, 331, 434, 208, 196, 375, 32, 438, 344, 436, 390, 245, 273, 115, 381, 443, 29, 316, 163, 305, 38, 139, 119, 152, 239, 394, 120, 433, 103, 55, 386, 87, 334, 93, 99, 340, 416, 175, 71, 247, 167, 408, 130, 292, 100, 174, 40, 179, 430, 333, 330, 214, 233, 337, 304, 81, 180, 398, 24, 230, 203, 50, 270, 306, 309, 200, 287, 150, 313, 19, 314, 44, 286, 353, 439, 79, 62, 206, 392, 277, 149, 95, 379, 435, 249, 242, 183, 326, 195, 4, 65, 428, 41, 387, 354, 442, 77, 393, 332, 111, 216, 12, 184, 207, 397, 173, 237, 169, 372, 84, 231, 213, 45, 166, 266, 258, 297, 429, 399, 22, 42, 155, 33, 61, 204, 414, 10, 168, 431, 178, 17, 410, 176, 73, 329, 48, 346, 125, 14, 114, 315, 320, 7, 254, 373, 164, 271, 264, 15, 171, 222, 43, 9, 327, 361, 211, 134, 39, 118, 197, 400, 318, 58, 159, 378, 246, 83, 385, 367, 162, 256, 223, 11, 72, 182, 343, 124, 8, 391, 89, 98, 312, 396, 185, 143, 298, 187, 112, 358, 51, 415, 132, 221, 133, 374, 248, 244, 146, 194, 227, 37, 26, 412, 106, 123, 348, 137, 82, 369, 377, 88, 140, 59, 212, 274, 142, 36, 350, 205, 131, 76, 54, 165, 376, 160, 351, 136, 209, 275, 153, 252, 110, 86, 190, 74, 422, 30, 226, 67, 138, 104, 345, 259, 3, 141, 328, 49, 105, 288, 135, 224, 6, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "56", "1 -0.18", "10 -0.21", "11 0.35", "12 -0.14", "13 0.57", "14 0.12", "15 -0.14", "17 0.44", "18 -0.15", "19 -0.15", "2 -0.18", "20 -0.15", "21 0.18", "22 0.18", "23 -0.14", "24 -0.15", "25 0.09", "26 -0.15", "27 -0.15", "28 0.08", "29 0.54", "3 -0.57", "30 -0.15", "31 0.44", "32 -0.15", "33 -0.15", "34 0.3", "35 0.08", "36 -0.14", "38 0.21", "39 -0.15", "4 -0.36", "40 0.28", "41 -0.15", "42 0.49", "43 0.21", "44 0.28", "45 -0.07", "5 -0.57", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "6 -0.36", "60 0.15", "61 0.15", "67 0.15", "68 0.15", "7 -0.93", "72 0.15", "75 0.15", "8 -0.48", "9 -0.66" } }, { 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 { 124, 10, -1 } }, { 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 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "5 8 11 12 13 14 rings", "6 10 36 38 39 41 43 rings", "6 12 14 18 19 22 24 rings", "6 15 20 21 25 26 27 rings", "6 23 28 30 32 33 35 rings" } } }, count { heavy-atom 45, 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 } } }