PC-Compounds ::= { { id { id cid 21611463 }, 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 }, element { br, o, o, 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, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15 }, aid2 { 14, 16, 41, 16, 5, 6, 17, 18, 7, 19, 20, 8, 21, 22, 9, 23, 24, 10, 25, 26, 11, 27, 28, 12, 29, 30, 13, 31, 32, 14, 33, 34, 15, 35, 36, 16, 37, 38, 39, 40 }, order { single, single, single, double, 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, single, single, single } }, stereo { tetrahedral { center 14, above 1, top 12, bottom 16, below 37, 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 }, conformers { { x { { 65701, 10, -4 }, { 56323, 10, -4 }, { 54111, 10, -4 }, { -13045, 10, -4 }, { -25127, 10, -4 }, { 355, 10, -4 }, { -3822, 10, -3 }, { 12419, 10, -4 }, { -50671, 10, -4 }, { 25531, 10, -4 }, { -64105, 10, -4 }, { 37638, 10, -4 }, { -76169, 10, -4 }, { 50739, 10, -4 }, { -8923, 10, -3 }, { 53749, 10, -4 }, { -13027, 10, -4 }, { -1403, 10, -3 }, { -24282, 10, -4 }, { -25206, 10, -4 }, { 1403, 10, -4 }, { 283, 10, -4 }, { -38001, 10, -4 }, { -39052, 10, -4 }, { 11514, 10, -4 }, { 12492, 10, -4 }, { -50717, 10, -4 }, { -49828, 10, -4 }, { 25511, 10, -4 }, { 26229, 10, -4 }, { -64875, 10, -4 }, { -64284, 10, -4 }, { 36507, 10, -4 }, { 37774, 10, -4 }, { -7551, 10, -3 }, { -7614, 10, -3 }, { 50874, 10, -4 }, { -97732, 10, -4 }, { -89692, 10, -4 }, { -90324, 10, -4 }, { 58358, 10, -4 } }, y { { -15907, 10, -4 }, { 19054, 10, -4 }, { 11254, 10, -4 }, { -5974, 10, -4 }, { 2642, 10, -4 }, { 193, 10, -4 }, { -4061, 10, -4 }, { -853, 10, -3 }, { 4237, 10, -4 }, { -1792, 10, -4 }, { -2065, 10, -4 }, { -10373, 10, -4 }, { 642, 10, -3 }, { -4171, 10, -4 }, { -234, 10, -4 }, { 9308, 10, -4 }, { -7646, 10, -4 }, { -15829, 10, -4 }, { 12454, 10, -4 }, { 4344, 10, -4 }, { 998, 10, -3 }, { 2012, 10, -4 }, { -598, 10, -3 }, { -13825, 10, -4 }, { -1825, 10, -3 }, { -10431, 10, -4 }, { 6303, 10, -4 }, { 13972, 10, -4 }, { -91, 10, -4 }, { 8027, 10, -4 }, { -11921, 10, -4 }, { -3767, 10, -4 }, { -2038, 10, -3 }, { -11703, 10, -4 }, { 16284, 10, -4 }, { 8008, 10, -4 }, { -3396, 10, -4 }, { 5987, 10, -4 }, { -1674, 10, -4 }, { -10002, 10, -4 }, { 27626, 10, -4 } }, z { { 9, 10, -3 }, { -7355, 10, -4 }, { 13812, 10, -4 }, { 1228, 10, -4 }, { -2542, 10, -4 }, { -289, 10, -3 }, { 1696, 10, -4 }, { 658, 10, -4 }, { -1588, 10, -4 }, { -3468, 10, -4 }, { 2213, 10, -4 }, { 359, 10, -4 }, { -1811, 10, -4 }, { -4372, 10, -4 }, { 2254, 10, -4 }, { 1715, 10, -4 }, { 12071, 10, -4 }, { -3491, 10, -4 }, { 2279, 10, -4 }, { -13374, 10, -4 }, { 1956, 10, -4 }, { -1371, 10, -3 }, { 12495, 10, -4 }, { -3233, 10, -4 }, { -4339, 10, -4 }, { 11458, 10, -4 }, { -12368, 10, -4 }, { 3409, 10, -4 }, { -14303, 10, -4 }, { 1358, 10, -4 }, { -2543, 10, -4 }, { 13049, 10, -4 }, { -4005, 10, -4 }, { 11256, 10, -4 }, { 2922, 10, -4 }, { -12656, 10, -4 }, { -15295, 10, -4 }, { -711, 10, -4 }, { 13096, 10, -4 }, { -2564, 10, -4 }, { -3042, 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 "0149C3C700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 52946, 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 { 25431, 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 { "11315181 36 18272936030094242411", "11638347 137 17530962458227542626", "12091667 2 18334577928880901903", "125118 31 18335140869358867093", "13533116 47 16588014672519201954", "14123256 10 14549017672041858239", "14170010 4 18410292531734466757", "14251764 18 18202284706632430857", "14251764 46 17917992763302787998", "15716309 27 18341892992082306127", "17834076 25 16845290527541471527", "20281389 69 18272649039235175249", "21130983 4 18412547617667255025", "21150785 3 15770057242036026081", "21315763 28 18411419479855526413", "220451 1 16486970679361162055", "22224240 67 17894911837251924771", "23035841 295 7853572405716096613", "23521765 1 18341895173878135119", "33684 2 18409449163313431630", "42788 4 18411138021747585078", "4463277 17 18411418402140631469", "67123 10 18412263944353039127", "8209 1 18259705584474662679" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 32348, 10, -2 }, { 2627, 10, -2 }, { 129, 10, -2 }, { 77, 10, -2 }, { 3573, 10, -2 }, { 25, 10, -2 }, { -1, 10, -1 }, { 181, 10, -2 }, { -137, 10, -2 }, { -297, 10, -2 }, { 1, 10, -2 }, { -63, 10, -2 }, { 13, 10, -2 }, { 31, 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 { 579205, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2103, 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 { 1, 354, 224, 191, 10, 69, 20, 33, 373, 396, 216, 96, 477, 193, 72, 340, 47, 459, 163, 409, 130, 338, 288, 382, 454, 81, 399, 8, 164, 206, 126, 48, 267, 19, 169, 387, 23, 192, 397, 79, 75, 120, 444, 135, 104, 3, 463, 117, 103, 326, 134, 195, 77, 208, 16, 35, 159, 197, 405, 132, 39, 320, 445, 355, 404, 234, 437, 471, 221, 156, 253, 68, 5, 308, 431, 95, 378, 261, 381, 455, 13, 184, 313, 66, 315, 487, 282, 40, 110, 18, 138, 31, 201, 28, 244, 335, 265, 490, 371, 389, 46, 412, 152, 339, 83, 306, 36, 367, 26, 150, 88, 447, 344, 73, 9, 435, 460, 270, 264, 84, 212, 109, 304, 141, 495, 42, 189, 92, 215, 87, 342, 314, 413, 287, 481, 218, 470, 312, 112, 432, 494, 223, 414, 278, 182, 298, 124, 51, 433, 161, 4, 91, 468, 375, 67, 309, 14, 277, 370, 55, 102, 58, 360, 177, 305, 420, 225, 229, 30, 94, 60, 482, 131, 63, 199, 207, 488, 172, 254, 155, 220, 246, 469, 346, 175, 486, 188, 303, 350, 285, 358, 136, 25, 364, 205, 194, 294, 329, 93, 230, 70, 496, 349, 484, 15, 247, 407, 386, 62, 37, 114, 271, 281, 498, 475, 422, 76, 283, 430, 318, 296, 419, 376, 82, 380, 11, 472, 439, 295, 328, 113, 324, 333, 250, 210, 204, 154, 361, 448, 118, 272, 137, 231, 64, 165, 410, 497, 442, 142, 90, 327, 492, 41, 427, 334, 185, 178, 158, 71, 417, 89, 245, 436, 6, 293, 332, 45, 139, 7, 115, 398, 441, 190, 411, 457, 38, 319, 21, 123, 129, 241, 458, 368, 393, 239, 143, 162, 479, 202, 252, 357, 462, 171, 341, 395, 61, 232, 289, 311, 146, 183, 249, 379, 453, 297, 50, 228, 17, 217, 24, 274, 345, 85, 198, 121, 119, 449, 219, 268, 284, 286, 248, 59, 209, 474, 153, 483, 49, 148, 384, 187, 466, 116, 372, 485, 147, 160, 99, 424, 273, 429, 493, 423, 337, 322, 426, 226, 98, 476, 213, 310, 145, 57, 473, 301, 464, 108, 291, 257, 168, 12, 27, 101, 200, 263, 456, 32, 480, 106, 451, 302, 280, 56, 400, 203, 151, 434, 111, 97, 377, 238, 440, 450, 100, 385, 259, 275, 78, 34, 415, 256, 362, 323, 211, 43, 22, 356, 331, 233, 465, 425, 365, 29, 421, 122, 180, 336, 53, 235, 290, 133, 325, 374, 196, 478, 166, 128, 214, 446, 317, 279, 44, 65, 406, 260, 127, 363, 105, 181, 292, 359, 443, 52, 176, 491, 242, 2, 80, 144, 170, 438, 157, 107, 174, 307, 186, 222, 179, 401, 299, 255, 74, 418, 227, 266, 394, 348, 173, 125, 237, 402, 351, 366, 140, 353, 240, 428, 489, 347, 316, 167, 243, 467, 86, 383, 251, 300, 276, 452, 352, 392, 369, 343, 269, 54, 408, 258, 391, 416, 461, 330, 390, 321, 388, 149, 403, 262, 236 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "6", "1 -0.23", "14 0.29", "16 0.66", "2 -0.65", "3 -0.57", "41 0.5" } }, { 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 { 11, 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 1 hydrophobe", "1 15 hydrophobe", "1 2 acceptor", "1 3 acceptor", "3 2 3 16 anion" } } }, count { heavy-atom 16, 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 } } }