PC-Compound ::= { id { id cid 70256847 }, 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 }, element { o, o, o, o, o, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 9, 9, 10, 10, 11, 12, 13, 13, 13, 14, 14, 16, 17, 17, 17 }, aid2 { 7, 14, 12, 15, 17, 16, 29, 15, 8, 9, 12, 8, 10, 18, 11, 19, 11, 20, 21, 13, 22, 23, 24, 15, 16, 25, 26, 27, 28 }, order { single, single, double, single, single, single, single, double, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single } }, stereo { planar { left 14, ltop 1, lbottom 15, right 16, rtop 25, rbottom 4, parity opposite, type planar } }, 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 }, conformers { }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 8, 243, 371, 359, 336, 268, 274, 136, 44, 311, 382, 75, 304, 362, 109, 258, 383, 194, 372, 317, 193, 100, 79, 232, 94, 179, 342, 358, 348, 376, 186, 95, 127, 239, 91, 215, 330, 356, 319, 227, 92, 390, 332, 334, 207, 21, 365, 247, 73, 377, 80, 10, 361, 302, 190, 327, 184, 335, 201, 199, 238, 118, 257, 386, 221, 392, 366, 12, 349, 43, 305, 208, 9, 277, 254, 265, 151, 298, 391, 173, 316, 314, 42, 106, 368, 331, 137, 267, 375, 389, 287, 245, 67, 326, 312, 301, 251, 262, 192, 175, 156, 322, 293, 96, 303, 351, 290, 387, 373, 306, 284, 40, 189, 229, 275, 294, 49, 4, 271, 236, 281, 315, 93, 240, 88, 53, 188, 128, 223, 288, 285, 323, 291, 36, 273, 39, 266, 363, 357, 256, 381, 344, 24, 103, 339, 33, 296, 300, 264, 164, 276, 295, 2, 202, 168, 308, 233, 350, 16, 242, 278, 51, 253, 367, 280, 170, 119, 250, 211, 340, 338, 282, 384, 224, 30, 83, 183, 269, 249, 234, 217, 82, 279, 374, 346, 261, 385, 86, 231, 150, 333, 32, 343, 337, 237, 145, 104, 252, 15, 218, 309, 313, 360, 299, 255, 74, 292, 321, 198, 78, 107, 364, 318, 341, 85, 176, 153, 72, 380, 45, 77, 180, 64, 29, 379, 157, 125, 129, 320, 352, 241, 197, 195, 166, 219, 169, 353, 178, 167, 165, 134, 152, 203, 378, 65, 270, 149, 225, 324, 26, 60, 289, 54, 68, 114, 248, 130, 62, 18, 34, 272, 55, 297, 222, 102, 171, 204, 210, 5, 246, 244, 370, 347, 46, 25, 98, 177, 50, 230, 105, 58, 260, 41, 369, 7, 124, 213, 131, 139, 329, 161, 345, 220, 99, 116, 354, 209, 235, 141, 160, 185, 172, 142, 206, 162, 388, 123, 121, 147, 155, 196, 81, 71, 307, 13, 163, 228, 138, 22, 143, 17, 132, 144, 158, 87, 212, 70, 310, 56, 328, 89, 187, 226, 52, 355, 6, 146, 325, 37, 76, 283, 57, 191, 90, 111, 27, 148, 101, 63, 23, 263, 66, 181, 69, 214, 14, 259, 19, 59, 216, 200, 159, 47, 110, 115, 108, 140, 20, 182, 38, 154, 117, 174, 61, 48, 113, 31, 135, 84, 97, 133, 122, 120, 35, 3, 11, 205, 126, 28, 112, 286 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "23", "1 -0.16", "10 -0.15", "11 -0.15", "12 0.42", "13 0.06", "14 0.09", "15 0.71", "16 -0.07", "17 0.28", "18 0.15", "19 0.15", "2 -0.57", "20 0.15", "21 0.15", "25 0.15", "29 0.45", "3 -0.43", "4 -0.53", "5 -0.57", "6 0.09", "7 0.08", "8 -0.15", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 5, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "5", "1 1 acceptor", "1 2 acceptor", "1 4 donor", "1 5 acceptor", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 17, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } }