PC-Compounds ::= { { id { id cid 62097 }, 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 }, element { i, o, o, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 10, 10, 10, 11 }, aid2 { 12, 9, 10, 9, 7, 9, 22, 6, 7, 13, 14, 8, 15, 16, 17, 18, 19, 20, 21, 11, 23, 24, 12 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, triple } }, 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 }, conformers { { x { { 59106, 10, -4 }, { 9044, 10, -4 }, { -4813, 10, -4 }, { -1251, 10, -3 }, { -35085, 10, -4 }, { -35523, 10, -4 }, { -26184, 10, -4 }, { -44931, 10, -4 }, { -2933, 10, -4 }, { 19906, 10, -4 }, { 31995, 10, -4 }, { 41929, 10, -4 }, { -31518, 10, -4 }, { -45231, 10, -4 }, { -38845, 10, -4 }, { -25517, 10, -4 }, { -29706, 10, -4 }, { -26571, 10, -4 }, { -41716, 10, -4 }, { -45102, 10, -4 }, { -55147, 10, -4 }, { -9681, 10, -4 }, { 17329, 10, -4 }, { 21584, 10, -4 } }, y { { 16366, 10, -4 }, { -3647, 10, -4 }, { -1919, 10, -3 }, { -4425, 10, -4 }, { -1297, 10, -4 }, { 1375, 10, -3 }, { -8801, 10, -4 }, { 20877, 10, -4 }, { -9968, 10, -4 }, { -8417, 10, -4 }, { -76, 10, -3 }, { 5512, 10, -4 }, { -3006, 10, -4 }, { -5417, 10, -4 }, { 15551, 10, -4 }, { 18105, 10, -4 }, { -7299, 10, -4 }, { -19535, 10, -4 }, { 19527, 10, -4 }, { 3161, 10, -3 }, { 17062, 10, -4 }, { 3224, 10, -4 }, { -7292, 10, -4 }, { -19031, 10, -4 } }, z { { -3768, 10, -4 }, { -2037, 10, -4 }, { 7653, 10, -4 }, { -8518, 10, -4 }, { 799, 10, -4 }, { -1955, 10, -4 }, { -9053, 10, -4 }, { 7634, 10, -4 }, { -214, 10, -4 }, { 5985, 10, -4 }, { 2969, 10, -4 }, { 505, 10, -4 }, { 11033, 10, -4 }, { 205, 10, -4 }, { -12246, 10, -4 }, { -956, 10, -4 }, { -19313, 10, -4 }, { -6898, 10, -4 }, { 1801, 10, -3 }, { 5499, 10, -4 }, { 6673, 10, -4 }, { -14571, 10, -4 }, { 16577, 10, -4 }, { 3835, 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 "0000F29100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 14164, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 20297, 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 { "100836 57 18411985758424666744", "10753850 27 10087633780566491741", "10803635 8 16774079596470132212", "11046707 91 8790887384485448332", "11159736 12 9295287235795249296", "12346645 44 18335697209283370403", "12555020 224 13110965327236328268", "13897977 58 18412825794072211173", "14123255 352 18410571773249003941", "14123260 362 18272377468168238537", "1420 369 8358255960251955928", "15501527 16 18411985766777289584", "17959699 21 18342458196893863248", "200 152 12319743570191357854", "20112054 13 18186524280388076665", "20621476 91 14563105791521888049", "20645477 56 17989490744666444023", "20645477 70 16630541617755444390", "20671657 53 9511160968221559547", "20828058 44 11674871186995649508", "22485316 2 9367349240727556566", "23402655 69 18202562874067488156", "23403322 49 9871747996635794949", "23500284 214 18187646929215757426", "270888 7 18410575046172657193", "32948 21 17775287145297508180", "49783359 22 7853580101949513380", "5104073 3 17677324043976581976", "633830 44 18338513041166198358", "7062679 6 18410579496127898116", "76465 3 9367343725999909608" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 24217, 10, -2 }, { 1253, 10, -2 }, { 196, 10, -2 }, { 89, 10, -2 }, { 1141, 10, -2 }, { 69, 10, -2 }, { -5, 10, -2 }, { 1007, 10, -2 }, { -42, 10, -2 }, { -134, 10, -2 }, { 34, 10, -2 }, { -21, 10, -2 }, { -3, 10, -2 }, { -11, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 430063, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1588, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 220, 360, 231, 125, 162, 331, 8, 308, 100, 375, 353, 7, 106, 172, 295, 141, 343, 249, 214, 329, 321, 212, 299, 224, 342, 222, 73, 327, 368, 197, 235, 171, 104, 90, 372, 186, 75, 142, 383, 386, 38, 365, 177, 174, 159, 341, 29, 182, 247, 24, 180, 289, 324, 198, 66, 233, 124, 251, 216, 215, 270, 207, 22, 371, 362, 58, 166, 294, 373, 178, 283, 334, 91, 376, 123, 378, 206, 48, 135, 382, 311, 5, 200, 323, 261, 190, 133, 315, 369, 287, 260, 36, 65, 253, 259, 97, 175, 379, 263, 70, 267, 380, 46, 268, 228, 34, 208, 281, 72, 301, 26, 339, 153, 304, 165, 352, 54, 232, 320, 157, 346, 16, 313, 42, 325, 275, 242, 40, 271, 187, 355, 158, 163, 126, 21, 351, 349, 217, 364, 164, 306, 381, 202, 236, 319, 225, 312, 309, 160, 258, 114, 227, 265, 296, 254, 181, 234, 188, 199, 322, 30, 374, 95, 388, 18, 257, 184, 358, 318, 64, 285, 357, 272, 316, 119, 204, 354, 105, 71, 167, 96, 255, 348, 193, 244, 361, 83, 27, 286, 56, 226, 274, 337, 112, 191, 291, 61, 11, 148, 293, 317, 279, 117, 363, 195, 219, 99, 78, 6, 23, 359, 161, 121, 240, 300, 120, 59, 223, 89, 326, 213, 201, 237, 109, 221, 9, 192, 266, 136, 218, 47, 32, 333, 210, 330, 118, 366, 53, 269, 115, 356, 151, 189, 336, 12, 173, 276, 303, 377, 298, 248, 132, 154, 138, 243, 49, 110, 305, 332, 314, 137, 10, 79, 230, 87, 20, 145, 282, 152, 252, 86, 345, 52, 290, 122, 246, 44, 170, 209, 385, 103, 74, 2, 19, 273, 94, 239, 84, 185, 68, 25, 278, 127, 335, 277, 39, 155, 169, 82, 77, 168, 17, 384, 370, 62, 111, 179, 338, 340, 262, 131, 13, 229, 129, 134, 146, 98, 102, 387, 28, 45, 76, 328, 302, 367, 183, 297, 50, 238, 88, 80, 211, 288, 344, 37, 150, 347, 241, 81, 130, 350, 245, 67, 31, 14, 55, 284, 280, 149, 250, 176, 205, 43, 69, 63, 101, 143, 140, 144, 292, 85, 203, 310, 256, 35, 93, 41, 307, 116, 156, 15, 194, 113, 264, 92, 33, 139, 147, 60, 51, 3, 57, 196, 4, 107, 128, 108 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "10", "1 -0.01", "10 0.48", "11 -0.2", "12 0.01", "2 -0.43", "22 0.37", "3 -0.57", "4 -0.73", "7 0.3", "9 0.78" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 6, 10, 0 } }, { 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 { "4", "1 1 hydrophobe", "1 3 acceptor", "1 4 donor", "1 8 hydrophobe" } } }, count { heavy-atom 12, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }