PC-Compounds ::= { { id { id cid 5262098 }, 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 }, element { cl, cl, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18 }, aid2 { 15, 19, 11, 14, 5, 6, 7, 8, 20, 21, 9, 22, 23, 10, 24, 25, 11, 26, 27, 12, 28, 29, 13, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 15, 16, 17, 18, 40, 19, 41, 19, 42 }, order { 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, double, single, single, double, single, double, single, single, single } }, 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 }, conformers { { x { { 18975, 10, -4 }, { 49327, 10, -4 }, { 6793, 10, -4 }, { -22628, 10, -4 }, { -20825, 10, -4 }, { -263, 10, -2 }, { -32814, 10, -4 }, { -16402, 10, -4 }, { -15685, 10, -4 }, { -34167, 10, -4 }, { -3331, 10, -4 }, { -19161, 10, -4 }, { -44549, 10, -4 }, { 16743, 10, -4 }, { 23207, 10, -4 }, { 20268, 10, -4 }, { 33303, 10, -4 }, { 30364, 10, -4 }, { 36881, 10, -4 }, { -13045, 10, -4 }, { -30073, 10, -4 }, { -26654, 10, -4 }, { -36122, 10, -4 }, { -30098, 10, -4 }, { -42518, 10, -4 }, { -24099, 10, -4 }, { -14702, 10, -4 }, { -14811, 10, -4 }, { -5878, 10, -4 }, { -37579, 10, -4 }, { -2453, 10, -3 }, { -4844, 10, -4 }, { -447, 10, -4 }, { -11459, 10, -4 }, { -1982, 10, -3 }, { -28741, 10, -4 }, { -45409, 10, -4 }, { -41766, 10, -4 }, { -54396, 10, -4 }, { 15744, 10, -4 }, { 38391, 10, -4 }, { 33106, 10, -4 } }, y { { 23082, 10, -4 }, { -5123, 10, -4 }, { -3717, 10, -4 }, { 1143, 10, -4 }, { 4379, 10, -4 }, { 131, 10, -2 }, { -9244, 10, -4 }, { -7993, 10, -4 }, { 23936, 10, -4 }, { -13053, 10, -4 }, { -13608, 10, -4 }, { 36404, 10, -4 }, { -23995, 10, -4 }, { -3817, 10, -4 }, { 7927, 10, -4 }, { -15962, 10, -4 }, { 7526, 10, -4 }, { -16365, 10, -4 }, { -4621, 10, -4 }, { 1185, 10, -3 }, { 831, 10, -3 }, { 11088, 10, -4 }, { 16939, 10, -4 }, { -18491, 10, -4 }, { -5979, 10, -4 }, { -15738, 10, -4 }, { -4819, 10, -4 }, { 27385, 10, -4 }, { 20221, 10, -4 }, { -4701, 10, -4 }, { -16448, 10, -4 }, { -16909, 10, -4 }, { -22304, 10, -4 }, { 44063, 10, -4 }, { 34159, 10, -4 }, { 40605, 10, -4 }, { -26562, 10, -4 }, { -33069, 10, -4 }, { -20751, 10, -4 }, { -25405, 10, -4 }, { 16679, 10, -4 }, { -25909, 10, -4 } }, z { { -12284, 10, -4 }, { 22133, 10, -4 }, { -18351, 10, -4 }, { -675, 10, -4 }, { -14775, 10, -4 }, { 6933, 10, -4 }, { 97, 10, -3 }, { -22522, 10, -4 }, { 5223, 10, -4 }, { 15692, 10, -4 }, { -17094, 10, -4 }, { 13209, 10, -4 }, { 1765, 10, -3 }, { -8923, 10, -4 }, { -5213, 10, -4 }, { -3124, 10, -4 }, { 4404, 10, -4 }, { 6491, 10, -4 }, { 10255, 10, -4 }, { -1648, 10, -3 }, { -19197, 10, -4 }, { 17673, 10, -4 }, { 3882, 10, -4 }, { -4193, 10, -4 }, { -2992, 10, -4 }, { -23128, 10, -4 }, { -32905, 10, -4 }, { -5111, 10, -4 }, { 8415, 10, -4 }, { 21869, 10, -4 }, { 19675, 10, -4 }, { -6747, 10, -4 }, { -23117, 10, -4 }, { 11838, 10, -4 }, { 23904, 10, -4 }, { 9981, 10, -4 }, { 28257, 10, -4 }, { 12195, 10, -4 }, { 14133, 10, -4 }, { -5994, 10, -4 }, { 7353, 10, -4 }, { 10914, 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 "00504B1200000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 387654, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 25371, 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 { "10165383 225 16198498461536819317", "12202030 40 16588012516123969574", "12363563 72 15140684699868955367", "12596599 1 17895478016350612458", "12633257 1 17968383350991044745", "12824470 246 17749679579389229315", "12892183 10 18341040831710449834", "13103583 49 18042964277365613786", "13965767 371 17274556350940983507", "14178342 30 18263366888900673874", "14341114 328 18267883833265791603", "14787075 74 17615429372704079735", "15163728 17 15625099939986252832", "15880784 105 17023176133254286946", "17974551 9 17838605670061638034", "18981168 100 16342592638732844037", "20681677 274 17895191159616219322", "23559900 14 18053412949392046487", "2838139 119 12390073896552010626", "3187 122 18342181055333413033", "3286 77 17603583066748817718", "3797600 57 18121804947181550164", "469060 322 17845924260290813823", "484985 159 17027097945048935610", "6442390 28 15553901004178946063", "7097593 13 18045230344564985123", "8988823 20 18043818800017494407", "90316 7 18131629019509778925", "9981440 41 17843102728680182243" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 3839, 10, -1 }, { 829, 10, -2 }, { 301, 10, -2 }, { 224, 10, -2 }, { 245, 10, -2 }, { 247, 10, -2 }, { -27, 10, -2 }, { -388, 10, -2 }, { 621, 10, -2 }, { -246, 10, -2 }, { 139, 10, -2 }, { -33, 10, -2 }, { -5, 10, -1 }, { -32, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 743743, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2357, 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 { 3, 261, 425, 322, 170, 52, 263, 79, 426, 403, 259, 194, 208, 2, 414, 177, 421, 231, 394, 20, 321, 73, 405, 185, 230, 36, 54, 369, 295, 39, 398, 385, 270, 364, 162, 150, 420, 82, 127, 69, 376, 329, 205, 47, 294, 149, 225, 288, 90, 390, 311, 23, 400, 245, 381, 85, 389, 179, 314, 117, 262, 103, 374, 151, 15, 193, 34, 212, 386, 202, 159, 267, 368, 9, 359, 287, 59, 167, 241, 280, 355, 97, 411, 407, 50, 289, 147, 81, 377, 99, 332, 175, 67, 325, 312, 164, 293, 388, 327, 26, 204, 415, 88, 347, 121, 144, 64, 110, 183, 397, 46, 387, 417, 242, 406, 229, 395, 160, 320, 258, 163, 423, 357, 6, 157, 304, 402, 40, 272, 277, 279, 31, 219, 48, 393, 107, 345, 199, 416, 195, 303, 89, 283, 305, 266, 17, 112, 269, 80, 427, 13, 234, 25, 101, 399, 168, 148, 74, 240, 78, 98, 53, 189, 371, 255, 367, 284, 192, 408, 186, 248, 351, 375, 198, 209, 362, 178, 43, 326, 224, 136, 380, 302, 382, 56, 138, 301, 145, 404, 310, 169, 29, 396, 109, 275, 228, 274, 94, 392, 76, 174, 143, 83, 316, 75, 254, 7, 61, 278, 391, 315, 123, 285, 126, 356, 226, 418, 419, 333, 84, 165, 337, 141, 218, 125, 300, 339, 108, 161, 350, 95, 122, 220, 424, 352, 214, 68, 113, 173, 330, 37, 348, 111, 286, 24, 370, 366, 10, 128, 187, 282, 184, 299, 344, 378, 11, 342, 91, 324, 211, 271, 309, 250, 217, 331, 379, 51, 153, 191, 363, 71, 383, 346, 257, 260, 139, 105, 114, 77, 365, 93, 334, 152, 256, 158, 180, 210, 319, 35, 349, 196, 65, 133, 134, 72, 142, 66, 203, 156, 119, 291, 171, 353, 307, 354, 413, 181, 176, 18, 343, 251, 118, 188, 243, 318, 21, 298, 200, 166, 104, 338, 410, 124, 102, 216, 33, 276, 372, 106, 265, 146, 296, 384, 306, 14, 130, 308, 249, 182, 197, 135, 129, 328, 238, 221, 131, 5, 268, 409, 361, 358, 45, 253, 58, 55, 49, 232, 213, 62, 207, 235, 116, 373, 292, 264, 100, 297, 38, 239, 201, 87, 154, 137, 115, 12, 252, 190, 340, 92, 96, 86, 132, 140, 227, 237, 155, 22, 222, 360, 41, 341, 28, 70, 172, 244, 281, 19, 8, 246, 323, 30, 16, 273, 60, 336, 215, 317, 335, 422, 401, 1, 27, 57, 290, 32, 206, 233, 42, 247, 4, 313, 120, 223, 63, 412, 236, 44 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.18", "11 0.28", "14 0.08", "15 0.18", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.18", "2 -0.18", "3 -0.36", "4 -0.81", "40 0.15", "41 0.15", "42 0.15", "5 0.27", "6 0.27", "7 0.27" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, 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 { "5", "1 12 hydrophobe", "1 13 hydrophobe", "1 3 acceptor", "1 4 cation", "6 14 15 16 17 18 19 rings" } } }, count { heavy-atom 19, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }