PC-Compound ::= { id { id cid 69689953 }, 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 }, element { o, o, o, o, o, 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, 2, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 15, 16, 16, 16 }, aid2 { 7, 24, 12, 16, 8, 14, 28, 14, 7, 8, 17, 18, 14, 19, 9, 10, 11, 12, 20, 13, 21, 15, 15, 22, 23, 25, 26, 27 }, order { single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 1, top 6, bottom 14, below 19, 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 }, conformers { { x { { 18229, 10, -4 }, { -29508, 10, -4 }, { 6438, 10, -4 }, { 44307, 10, -4 }, { 41187, 10, -4 }, { 14697, 10, -4 }, { 24292, 10, -4 }, { 3744, 10, -4 }, { -10425, 10, -4 }, { -13364, 10, -4 }, { -20758, 10, -4 }, { -26635, 10, -4 }, { -34029, 10, -4 }, { 37255, 10, -4 }, { -36968, 10, -4 }, { -18465, 10, -4 }, { 19869, 10, -4 }, { 1056, 10, -3 }, { 26583, 10, -4 }, { -5154, 10, -4 }, { -18657, 10, -4 }, { -42074, 10, -4 }, { -47324, 10, -4 }, { 24008, 10, -4 }, { -22588, 10, -4 }, { -121, 10, -2 }, { -12811, 10, -4 }, { 52719, 10, -4 } }, y { { 10624, 10, -4 }, { 21598, 10, -4 }, { -24866, 10, -4 }, { -5799, 10, -4 }, { 15898, 10, -4 }, { -5679, 10, -4 }, { -491, 10, -4 }, { -14172, 10, -4 }, { -9611, 10, -4 }, { 4024, 10, -4 }, { -18977, 10, -4 }, { 8295, 10, -4 }, { -14706, 10, -4 }, { 4306, 10, -4 }, { -1071, 10, -4 }, { 30628, 10, -4 }, { -12233, 10, -4 }, { 2482, 10, -4 }, { -8021, 10, -4 }, { 11043, 10, -4 }, { -2964, 10, -3 }, { -21997, 10, -4 }, { 2194, 10, -4 }, { 13218, 10, -4 }, { 40769, 10, -4 }, { 29585, 10, -4 }, { 29704, 10, -4 }, { -2631, 10, -4 } }, z { { 11189, 10, -4 }, { -978, 10, -4 }, { 5715, 10, -4 }, { -7195, 10, -4 }, { -1355, 10, -4 }, { -5951, 10, -4 }, { 4708, 10, -4 }, { 262, 10, -4 }, { -242, 10, -4 }, { -373, 10, -4 }, { -582, 10, -4 }, { -845, 10, -4 }, { -1052, 10, -4 }, { -1501, 10, -4 }, { -1187, 10, -4 }, { -612, 10, -4 }, { -13075, 10, -4 }, { -11952, 10, -4 }, { 12325, 10, -4 }, { 133, 10, -4 }, { -53, 10, -3 }, { -1326, 10, -4 }, { -1558, 10, -4 }, { 18569, 10, -4 }, { -839, 10, -4 }, { -9466, 10, -4 }, { 8725, 10, -4 }, { -11122, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042762610000000E" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 414254, 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 { 40665, 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 { "10498660 4 18408315588437226773", "10608611 8 18341892982943511308", "12346645 44 18334573542522196842", "13081056 2 18342178886073682694", "15442244 35 18192144893888564802", "15775835 57 18410577253764079315", "16945 1 18410006646321987867", "17802600 8 18343577473348718344", "17834072 32 18336828572241336357", "18186145 218 18130236986323350714", "201361 129 18115304471530204562", "20510252 161 18412266172285765345", "20645477 70 17131847451918430150", "20671657 1 18047471119261061258", "21141583 151 18273217495421377952", "21501502 16 18265324019777677355", "21524375 3 18341611507909207090", "21652331 79 18410293648420377097", "22182937 141 18200322000519203273", "2306618 200 18202009819544598635", "23402539 116 18340760558818160422", "23557571 272 18272657869988557799", "23559900 14 18128819638858487534", "2748010 2 17979902028483264827", "3524813 1 18201710777977931161", "4028521 119 18409158909808293877", "7364860 26 18196651800298271055" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 29993, 10, -2 }, { 743, 10, -2 }, { 265, 10, -2 }, { 73, 10, -2 }, { 585, 10, -2 }, { 127, 10, -2 }, { 4, 10, -2 }, { 153, 10, -2 }, { -88, 10, -2 }, { -182, 10, -2 }, { 12, 10, -2 }, { 28, 10, -2 }, { -1, 10, -2 }, { 14, 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 { 619936, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1712, 10, -1 } } } } }, 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 { 14, 382, 60, 427, 375, 68, 11, 200, 81, 92, 406, 370, 168, 322, 359, 148, 173, 319, 191, 100, 421, 40, 53, 5, 374, 198, 389, 145, 265, 137, 394, 44, 22, 412, 425, 190, 423, 332, 151, 383, 398, 132, 360, 419, 150, 51, 109, 69, 83, 345, 316, 43, 397, 10, 34, 221, 266, 392, 39, 368, 326, 378, 122, 396, 126, 325, 343, 331, 207, 408, 56, 351, 226, 52, 204, 189, 414, 12, 424, 42, 2, 254, 252, 337, 365, 58, 242, 196, 8, 358, 144, 349, 376, 142, 307, 377, 222, 335, 20, 366, 255, 118, 65, 357, 96, 330, 59, 19, 401, 17, 182, 298, 63, 73, 387, 327, 170, 154, 272, 209, 371, 130, 110, 328, 304, 28, 379, 163, 275, 54, 6, 323, 121, 399, 361, 87, 1, 80, 422, 281, 134, 193, 84, 223, 405, 167, 214, 239, 32, 315, 364, 235, 79, 138, 234, 339, 309, 9, 25, 258, 104, 420, 41, 171, 188, 133, 386, 346, 218, 311, 95, 363, 3, 333, 119, 78, 62, 103, 348, 384, 143, 202, 57, 211, 67, 224, 285, 152, 153, 369, 70, 176, 403, 4, 131, 89, 155, 402, 178, 140, 279, 216, 113, 395, 246, 231, 161, 296, 35, 141, 354, 292, 308, 75, 195, 299, 201, 291, 93, 317, 251, 146, 31, 393, 243, 72, 411, 7, 181, 179, 107, 415, 404, 217, 180, 247, 241, 13, 353, 213, 174, 288, 280, 391, 413, 418, 45, 99, 128, 166, 183, 30, 86, 76, 139, 426, 177, 237, 340, 284, 64, 55, 158, 341, 225, 381, 38, 409, 301, 136, 410, 277, 283, 157, 117, 111, 15, 102, 26, 388, 187, 232, 210, 85, 303, 302, 267, 289, 169, 185, 416, 212, 206, 417, 91, 162, 116, 229, 184, 106, 268, 294, 164, 400, 219, 50, 29, 227, 82, 238, 270, 77, 98, 380, 88, 347, 21, 236, 172, 321, 71, 313, 61, 186, 356, 228, 264, 248, 149, 108, 276, 24, 286, 16, 407, 367, 129, 244, 203, 233, 215, 74, 27, 278, 282, 112, 271, 293, 230, 101, 390, 160, 263, 352, 23, 114, 47, 208, 295, 274, 49, 287, 362, 314, 372, 329, 18, 120, 220, 300, 94, 385, 192, 197, 373, 124, 250, 125, 105, 336, 273, 175, 156, 338, 205, 324, 257, 318, 297, 46, 199, 127, 48, 147, 262, 123, 305, 320, 253, 342, 159, 66, 194, 355, 90, 344, 135, 36, 260, 312, 334, 33, 350, 290, 240, 97, 310, 245, 269, 165, 306, 261, 37, 115, 256, 259, 249 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "22", "1 -0.68", "10 -0.15", "11 -0.15", "12 0.08", "13 -0.15", "14 0.66", "15 -0.15", "16 0.28", "2 -0.36", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.4", "28 0.5", "3 -0.57", "4 -0.65", "5 -0.57", "6 0.06", "7 0.34", "8 0.42", "9 0.09" } }, { 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 { "8", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "3 4 5 14 anion", "6 9 10 11 12 13 15 rings" } } }, 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 2 } }