PC-Compounds ::= { { id { id cid 5460671 }, 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 }, element { o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 12, 12, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 16, 17, 17 }, aid2 { 11, 18, 39, 18, 8, 14, 11, 15, 35, 17, 37, 38, 8, 9, 10, 19, 11, 20, 14, 21, 22, 23, 24, 25, 13, 15, 26, 27, 16, 28, 29, 30, 31, 32, 17, 33, 34, 18, 36 }, order { double, single, single, double, 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 } }, stereo { tetrahedral { center 7, above 8, top 9, bottom 10, below 19, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 4, top 11, bottom 7, below 20, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 6, top 16, bottom 18, below 36, parity clockwise, 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 }, conformers { { x { { 1164, 10, -3 }, { -17494, 10, -4 }, { -28842, 10, -4 }, { 30788, 10, -4 }, { 14176, 10, -4 }, { -49057, 10, -4 }, { 24718, 10, -4 }, { 28368, 10, -4 }, { 19363, 10, -4 }, { 36969, 10, -4 }, { 17175, 10, -4 }, { -9684, 10, -4 }, { -15514, 10, -4 }, { 25819, 10, -4 }, { 3996, 10, -4 }, { -29769, 10, -4 }, { -35428, 10, -4 }, { -27225, 10, -4 }, { 17049, 10, -4 }, { 37299, 10, -4 }, { 22228, 10, -4 }, { 8514, 10, -4 }, { 40869, 10, -4 }, { 34352, 10, -4 }, { 45021, 10, -4 }, { -903, 10, -3 }, { -16663, 10, -4 }, { -15416, 10, -4 }, { -8957, 10, -4 }, { 25887, 10, -4 }, { 7217, 10, -4 }, { 3377, 10, -4 }, { -29736, 10, -4 }, { -36254, 10, -4 }, { 19481, 10, -4 }, { -35757, 10, -4 }, { -54883, 10, -4 }, { -53157, 10, -4 }, { -12203, 10, -4 } }, y { { 9154, 10, -4 }, { -16452, 10, -4 }, { -22105, 10, -4 }, { -7797, 10, -4 }, { 20463, 10, -4 }, { -471, 10, -3 }, { -6587, 10, -4 }, { 172, 10, -3 }, { -19481, 10, -4 }, { -9185, 10, -4 }, { 10614, 10, -4 }, { 25999, 10, -4 }, { 13604, 10, -4 }, { -19077, 10, -4 }, { 30386, 10, -4 }, { 1009, 10, -3 }, { -2071, 10, -4 }, { -14564, 10, -4 }, { -193, 10, -3 }, { 7864, 10, -4 }, { -2851, 10, -3 }, { -19298, 10, -4 }, { 223, 10, -4 }, { -15627, 10, -4 }, { -14067, 10, -4 }, { 24026, 10, -4 }, { 34368, 10, -4 }, { 15175, 10, -4 }, { 5104, 10, -4 }, { -2806, 10, -3 }, { 39395, 10, -4 }, { 32842, 10, -4 }, { 8203, 10, -4 }, { 1878, 10, -3 }, { 20827, 10, -4 }, { -238, 10, -4 }, { 349, 10, -3 }, { -12246, 10, -4 }, { -24506, 10, -4 } }, z { { -16866, 10, -4 }, { -10019, 10, -4 }, { 8781, 10, -4 }, { -126, 10, -2 }, { 3339, 10, -4 }, { 1249, 10, -4 }, { 10729, 10, -4 }, { -1584, 10, -4 }, { 4739, 10, -4 }, { 19509, 10, -4 }, { -6, 10, -1 }, { 6542, 10, -4 }, { -366, 10, -4 }, { -869, 10, -3 }, { 1397, 10, -4 }, { 4011, 10, -4 }, { -3441, 10, -4 }, { -731, 10, -4 }, { 17018, 10, -4 }, { 41, 10, -4 }, { 1018, 10, -3 }, { 3397, 10, -4 }, { 23535, 10, -4 }, { 27969, 10, -4 }, { 13912, 10, -4 }, { 17317, 10, -4 }, { 5291, 10, -4 }, { -11219, 10, -4 }, { 1775, 10, -4 }, { -15026, 10, -4 }, { 6724, 10, -4 }, { -9264, 10, -4 }, { 1483, 10, -3 }, { 2308, 10, -4 }, { 11995, 10, -4 }, { -1424, 10, -3 }, { -403, 10, -4 }, { -4258, 10, -4 }, { -8184, 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 "005352BF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 182702, 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 { 45742, 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 { "11578080 2 17750774619883113596", "12400796 359 18268972298443352240", "12506688 2 18412265051315501969", "12553582 1 18411143502321196001", "12633257 1 18408324384841381403", "13931106 250 17682382664193754620", "14081887 123 18128239122003080936", "14178342 30 18122617254625824128", "1420 336 18338522919653749881", "14251705 54 18338804527816858979", "16752209 62 18121500155117818997", "19026451 147 17551480646688411255", "20291156 8 18410017598045357621", "20442098 301 18343300336204509212", "20559304 39 18412267250253926341", "20645477 70 18267865163222303797", "21634736 98 18337124401335684996", "23184049 29 18411980226180021281", "232386 152 18409444765451257548", "23419403 2 17828159399365463404", "23557571 272 18271518694084375106", "23559900 14 18127691522526649204", "314173 41 18337116756119999817", "5939293 188 18340766065076684996", "81228 2 18268995280217416553" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 33788, 10, -2 }, { 727, 10, -2 }, { 305, 10, -2 }, { 129, 10, -2 }, { 441, 10, -2 }, { 138, 10, -2 }, { -8, 10, -2 }, { -393, 10, -2 }, { -115, 10, -2 }, { 57, 10, -2 }, { -27, 10, -2 }, { -129, 10, -2 }, { -29, 10, -2 }, { -27, 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 { 670993, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2002, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 36, 215, 244, 51, 407, 105, 466, 10, 459, 470, 463, 145, 360, 200, 232, 32, 95, 349, 388, 299, 416, 42, 370, 429, 389, 465, 48, 318, 341, 399, 82, 203, 454, 210, 357, 464, 206, 24, 302, 52, 413, 372, 240, 271, 309, 171, 440, 197, 25, 419, 350, 132, 312, 22, 329, 305, 78, 409, 272, 442, 172, 354, 14, 421, 50, 80, 117, 346, 38, 83, 418, 135, 313, 236, 368, 433, 92, 335, 41, 122, 447, 277, 149, 229, 118, 221, 170, 265, 457, 114, 81, 345, 158, 190, 453, 59, 108, 26, 450, 414, 137, 338, 227, 204, 63, 188, 353, 356, 326, 374, 125, 220, 164, 445, 49, 13, 234, 281, 98, 55, 255, 235, 415, 394, 12, 130, 334, 46, 168, 185, 251, 396, 151, 212, 191, 279, 187, 266, 307, 85, 53, 110, 68, 311, 321, 219, 142, 74, 249, 381, 223, 398, 217, 248, 214, 441, 382, 250, 165, 144, 106, 330, 141, 9, 159, 31, 359, 218, 467, 451, 153, 209, 162, 205, 446, 70, 193, 150, 101, 2, 176, 371, 89, 434, 460, 384, 147, 256, 126, 107, 143, 468, 194, 331, 88, 116, 102, 228, 73, 343, 199, 124, 247, 47, 111, 361, 246, 274, 260, 21, 412, 291, 355, 425, 30, 325, 169, 278, 336, 79, 324, 75, 19, 344, 154, 152, 196, 264, 332, 462, 23, 44, 253, 160, 103, 155, 157, 275, 104, 161, 383, 435, 7, 404, 431, 224, 380, 348, 183, 364, 15, 189, 469, 167, 163, 328, 308, 179, 333, 94, 366, 222, 427, 439, 405, 392, 295, 402, 178, 254, 238, 304, 320, 461, 294, 314, 315, 84, 443, 20, 39, 129, 452, 241, 57, 284, 77, 195, 60, 226, 285, 270, 138, 225, 378, 400, 397, 390, 112, 455, 293, 347, 387, 292, 140, 449, 403, 423, 65, 296, 166, 184, 61, 391, 28, 438, 273, 448, 237, 342, 259, 263, 56, 337, 127, 40, 385, 373, 123, 375, 208, 367, 310, 37, 29, 177, 444, 201, 5, 134, 120, 428, 406, 216, 91, 306, 128, 437, 136, 411, 17, 261, 297, 6, 93, 379, 280, 458, 420, 86, 64, 66, 298, 417, 376, 245, 340, 339, 319, 207, 386, 16, 131, 58, 43, 352, 180, 288, 4, 230, 76, 121, 97, 290, 358, 115, 408, 69, 430, 99, 67, 96, 301, 72, 322, 369, 410, 8, 401, 11, 327, 146, 3, 156, 71, 257, 377, 90, 269, 192, 456, 54, 239, 422, 173, 202, 283, 276, 113, 186, 424, 213, 436, 211, 268, 174, 432, 139, 365, 133, 35, 231, 87, 286, 243, 300, 303, 351, 45, 362, 316, 198, 363, 287, 233, 148, 252, 262, 267, 33, 100, 323, 18, 27, 289, 62, 395, 258, 426, 109, 242, 393, 181, 175, 317, 282, 34, 182, 119 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.57", "11 0.57", "14 0.33", "15 0.3", "17 0.33", "18 0.66", "2 -0.65", "3 -0.57", "30 0.06", "35 0.37", "37 0.36", "38 0.36", "39 0.5", "4 -0.7", "5 -0.73", "6 -0.99", "8 0.31", "9 0.06" } }, { 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 { 86, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 cation", "1 6 donor", "3 2 3 18 anion", "5 4 7 8 9 14 rings" } } }, count { heavy-atom 18, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }