PC-Compounds ::= { { id { id cid 53462753 }, 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 }, element { o, o, o, o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 8, 8, 8, 9, 9, 9, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 18, 18, 18, 19, 19, 19 }, aid2 { 14, 15, 12, 28, 13, 29, 15, 18, 16, 33, 17, 10, 11, 17, 27, 10, 17, 19, 12, 15, 20, 13, 21, 14, 22, 16, 23, 24, 25, 26, 30, 31, 32, 34, 35, 36 }, order { single, single, single, single, single, single, single, single, single, single, double, 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 } }, stereo { tetrahedral { center 11, above 8, top 12, bottom 15, below 20, parity any, type tetrahedral }, tetrahedral { center 12, above 2, top 11, bottom 13, below 21, parity any, type tetrahedral }, tetrahedral { center 13, above 3, top 12, bottom 14, below 22, parity any, type tetrahedral }, tetrahedral { center 14, above 1, top 13, bottom 16, below 23, parity any, type tetrahedral }, tetrahedral { center 15, above 1, top 4, bottom 11, below 24, 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 }, conformers { { x { { -17488, 10, -4 }, { -16077, 10, -4 }, { -22962, 10, -4 }, { -4664, 10, -4 }, { -40181, 10, -4 }, { 25388, 10, -4 }, { 39411, 10, -4 }, { 10293, 10, -4 }, { 33102, 10, -4 }, { 29694, 10, -4 }, { -1106, 10, -4 }, { -7672, 10, -4 }, { -15704, 10, -4 }, { -25027, 10, -4 }, { -1129, 10, -3 }, { -31894, 10, -4 }, { 23088, 10, -4 }, { -13881, 10, -4 }, { 46971, 10, -4 }, { 2585, 10, -4 }, { -141, 10, -4 }, { -864, 10, -3 }, { -32818, 10, -4 }, { -19048, 10, -4 }, { -3806, 10, -3 }, { -24528, 10, -4 }, { 8485, 10, -4 }, { -1048, 10, -3 }, { -16546, 10, -4 }, { -8321, 10, -4 }, { -21265, 10, -4 }, { -18896, 10, -4 }, { -44422, 10, -4 }, { 53222, 10, -4 }, { 48135, 10, -4 }, { 50172, 10, -4 } }, y { { -9771, 10, -4 }, { 20192, 10, -4 }, { 26194, 10, -4 }, { -21321, 10, -4 }, { -11925, 10, -4 }, { 10702, 10, -4 }, { -9566, 10, -4 }, { -308, 10, -4 }, { 725, 10, -4 }, { -7224, 10, -4 }, { 2425, 10, -4 }, { 15692, 10, -4 }, { 14192, 10, -4 }, { 2001, 10, -4 }, { -9086, 10, -4 }, { -512, 10, -4 }, { 4169, 10, -4 }, { -31304, 10, -4 }, { 4725, 10, -4 }, { 3068, 10, -4 }, { 2355, 10, -3 }, { 12877, 10, -4 }, { 3314, 10, -4 }, { -7231, 10, -4 }, { 802, 10, -3 }, { -2578, 10, -4 }, { -496, 10, -3 }, { 21352, 10, -4 }, { 33491, 10, -4 }, { -40526, 10, -4 }, { -33262, 10, -4 }, { -28336, 10, -4 }, { -13354, 10, -4 }, { -4232, 10, -4 }, { 10477, 10, -4 }, { 1093, 10, -3 } }, z { { -232, 10, -3 }, { 17716, 10, -4 }, { -8286, 10, -4 }, { 13632, 10, -4 }, { -17599, 10, -4 }, { 15949, 10, -4 }, { -22909, 10, -4 }, { 2552, 10, -4 }, { -3495, 10, -4 }, { -15643, 10, -4 }, { 11063, 10, -4 }, { 7067, 10, -4 }, { -5935, 10, -4 }, { -5459, 10, -4 }, { 10524, 10, -4 }, { -18853, 10, -4 }, { 572, 10, -3 }, { 17747, 10, -4 }, { -1474, 10, -4 }, { 2138, 10, -3 }, { 5693, 10, -4 }, { -14233, 10, -4 }, { 2168, 10, -4 }, { 18086, 10, -4 }, { -21837, 10, -4 }, { -26688, 10, -4 }, { -627, 10, -3 }, { 25582, 10, -4 }, { -8656, 10, -4 }, { 19646, 10, -4 }, { 9911, 10, -4 }, { 27011, 10, -4 }, { -26232, 10, -4 }, { -828, 10, -4 }, { 7748, 10, -4 }, { -9899, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "032FC6E100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 462196, 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 { 55881, 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 { "10610426 29 15482376664605599247", "10764073 3 16618208266413504027", "11137873 295 17488759873722889182", "11640471 11 16588018026651249972", "12173636 292 18041854899755138989", "12714826 92 17605561157013505083", "12824470 246 15841550790471544191", "15375462 189 14332832859371094742", "16945 1 18187915214316279657", "18186145 218 18335686269964763721", "19868273 293 17312819398711152506", "200 152 16630241489408510824", "20645476 183 17095792295904604339", "20871999 31 18410288116460626788", "21330990 113 18042995166818269291", "22907989 373 18116175391860267742", "23402539 116 18336536166456280148", "23419403 2 17836924877781047835", "23526113 38 18127676326394104289", "23557571 272 17971763417592019392", "23559900 14 18262225742630265328", "266924 78 17537429623067172515", "2748010 2 17831007293125583721", "298252 57 16805867555412758403", "4921388 177 18263669340893290286", "57262259 84 18189353414148889939", "81228 2 18337680818216600921" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 33498, 10, -2 }, { 678, 10, -2 }, { 245, 10, -2 }, { 204, 10, -2 }, { 679, 10, -2 }, { 176, 10, -2 }, { 7, 10, -1 }, { -88, 10, -2 }, { 452, 10, -2 }, { -247, 10, -2 }, { -113, 10, -2 }, { 11, 10, -2 }, { -5, 10, -2 }, { 45, 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 { 663304, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1968, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 307, 216, 254, 395, 233, 415, 412, 438, 416, 436, 400, 434, 398, 443, 285, 14, 153, 316, 273, 385, 138, 74, 12, 222, 192, 433, 365, 140, 173, 301, 350, 208, 423, 133, 332, 413, 184, 351, 199, 281, 277, 282, 40, 28, 408, 388, 116, 119, 267, 211, 4, 323, 406, 447, 371, 387, 419, 79, 113, 124, 362, 32, 61, 284, 345, 95, 425, 363, 379, 320, 242, 57, 85, 451, 248, 151, 27, 203, 441, 176, 70, 340, 218, 329, 82, 288, 454, 296, 403, 221, 420, 178, 446, 125, 198, 243, 292, 236, 265, 17, 212, 29, 375, 327, 122, 417, 98, 358, 309, 452, 324, 229, 193, 64, 305, 409, 96, 280, 195, 336, 335, 185, 290, 253, 312, 123, 338, 424, 130, 91, 93, 287, 381, 435, 80, 342, 187, 13, 325, 110, 183, 453, 213, 25, 331, 220, 53, 168, 402, 384, 159, 126, 127, 9, 63, 219, 190, 369, 298, 59, 397, 56, 75, 88, 427, 111, 86, 418, 260, 201, 382, 339, 414, 230, 145, 156, 349, 356, 89, 378, 391, 429, 36, 217, 289, 238, 18, 272, 444, 223, 399, 23, 271, 246, 357, 302, 50, 90, 234, 232, 132, 377, 166, 275, 108, 16, 65, 20, 283, 84, 421, 255, 41, 315, 191, 276, 58, 167, 257, 366, 48, 200, 308, 38, 240, 196, 328, 73, 279, 445, 392, 440, 157, 202, 21, 169, 35, 252, 186, 264, 374, 286, 291, 239, 269, 313, 137, 135, 180, 306, 390, 66, 251, 376, 370, 158, 317, 6, 227, 30, 44, 224, 174, 303, 367, 347, 333, 326, 209, 143, 207, 154, 310, 431, 364, 170, 401, 430, 179, 69, 439, 235, 404, 172, 259, 262, 163, 245, 112, 134, 247, 407, 244, 101, 450, 319, 249, 165, 181, 139, 144, 105, 442, 318, 94, 121, 386, 62, 380, 150, 304, 393, 146, 11, 24, 449, 353, 118, 299, 100, 147, 155, 205, 43, 373, 3, 361, 241, 45, 383, 346, 297, 422, 19, 149, 77, 142, 432, 188, 67, 394, 295, 10, 428, 8, 214, 368, 189, 294, 47, 39, 405, 171, 72, 102, 231, 46, 60, 117, 49, 359, 372, 115, 37, 321, 33, 274, 175, 78, 411, 15, 177, 136, 92, 160, 210, 311, 83, 256, 337, 354, 194, 330, 164, 120, 455, 197, 148, 141, 322, 410, 26, 22, 426, 268, 228, 55, 31, 103, 352, 7, 293, 237, 87, 182, 360, 396, 51, 81, 204, 162, 104, 226, 97, 206, 52, 263, 355, 437, 341, 129, 343, 99, 54, 2, 258, 71, 152, 300, 161, 334, 5, 225, 68, 114, 270, 128, 215, 34, 106, 42, 314, 344, 266, 109, 348, 107, 250, 131, 261, 278, 76, 448, 389 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.56", "10 -0.02", "11 0.3", "12 0.28", "13 0.28", "14 0.28", "15 0.56", "16 0.28", "17 0.69", "18 0.28", "19 0.3", "2 -0.68", "27 0.37", "28 0.4", "29 0.4", "3 -0.68", "33 0.4", "4 -0.56", "5 -0.68", "6 -0.57", "7 -0.16", "8 -0.73", "9 -0.18" } }, { 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 { 72, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 8 donor", "6 1 11 12 13 14 15 rings" } } }, count { heavy-atom 19, atom-chiral 5, atom-chiral-def 0, atom-chiral-undef 5, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }