PC-Compound ::= { id { id cid 70256848 }, 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 4, rbottom 25, parity any, 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, 242, 364, 352, 263, 325, 365, 128, 245, 43, 134, 205, 262, 375, 298, 203, 279, 206, 355, 193, 192, 311, 45, 215, 323, 313, 185, 349, 341, 376, 201, 186, 199, 94, 78, 108, 328, 237, 49, 306, 305, 85, 4, 320, 386, 250, 233, 266, 191, 10, 369, 343, 226, 252, 238, 300, 246, 359, 370, 383, 5, 337, 171, 153, 66, 155, 358, 9, 326, 7, 385, 255, 332, 297, 302, 202, 272, 173, 273, 287, 342, 354, 241, 188, 324, 295, 41, 317, 187, 221, 87, 309, 280, 284, 79, 183, 350, 366, 293, 333, 361, 207, 308, 283, 380, 105, 261, 42, 316, 106, 382, 268, 379, 244, 286, 296, 270, 214, 276, 290, 91, 39, 289, 72, 239, 149, 335, 319, 351, 384, 135, 38, 127, 231, 92, 73, 228, 12, 271, 95, 178, 329, 368, 53, 374, 223, 168, 162, 249, 2, 310, 182, 292, 148, 28, 269, 360, 254, 344, 282, 277, 274, 126, 218, 63, 291, 113, 20, 336, 294, 44, 189, 260, 275, 288, 166, 99, 377, 23, 312, 197, 210, 345, 235, 32, 82, 251, 331, 31, 264, 51, 327, 124, 367, 378, 119, 236, 330, 346, 15, 194, 76, 74, 150, 357, 179, 151, 174, 81, 315, 248, 371, 307, 253, 334, 339, 219, 356, 373, 77, 230, 265, 132, 258, 196, 103, 198, 35, 285, 84, 177, 209, 115, 164, 97, 353, 372, 240, 144, 98, 224, 61, 180, 25, 340, 314, 71, 175, 29, 75, 101, 163, 17, 64, 267, 54, 67, 363, 55, 169, 318, 59, 222, 167, 217, 40, 57, 104, 257, 229, 176, 152, 362, 234, 303, 158, 247, 170, 136, 322, 159, 165, 140, 243, 33, 121, 208, 46, 138, 212, 347, 232, 70, 137, 338, 227, 141, 24, 123, 220, 381, 109, 184, 116, 21, 161, 301, 102, 146, 143, 195, 129, 118, 86, 88, 321, 50, 80, 130, 156, 304, 6, 225, 52, 211, 93, 348, 160, 65, 69, 142, 16, 100, 18, 278, 14, 22, 56, 110, 89, 154, 145, 13, 157, 26, 190, 259, 58, 114, 62, 147, 213, 90, 256, 47, 216, 36, 68, 19, 200, 37, 299, 107, 139, 181, 117, 172, 96, 30, 48, 112, 60, 131, 11, 122, 83, 133, 120, 3, 111, 34, 27, 125, 204, 281 } } } } }, 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 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 6 } }