PC-Compounds ::= { { id { id cid 66231650 }, 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 }, element { s, o, o, n, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10 }, aid2 { 7, 9, 11, 26, 11, 6, 21, 22, 6, 7, 12, 13, 8, 14, 15, 16, 17, 18, 19, 10, 11, 20, 23, 24, 25 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 4, top 5, bottom 8, below 14, parity any, type tetrahedral }, tetrahedral { center 9, above 1, top 10, bottom 11, below 20, 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 }, conformers { { x { { -6255, 10, -4 }, { -30065, 10, -4 }, { -24582, 10, -4 }, { 33682, 10, -4 }, { 20214, 10, -4 }, { 31687, 10, -4 }, { 6778, 10, -4 }, { 4473, 10, -3 }, { -20082, 10, -4 }, { -31103, 10, -4 }, { -25004, 10, -4 }, { 22782, 10, -4 }, { 19336, 10, -4 }, { 2927, 10, -3 }, { 7322, 10, -4 }, { 4085, 10, -4 }, { 47709, 10, -4 }, { 43648, 10, -4 }, { 52902, 10, -4 }, { -16503, 10, -4 }, { 41626, 10, -4 }, { 25616, 10, -4 }, { -35137, 10, -4 }, { -39471, 10, -4 }, { -27543, 10, -4 }, { -33233, 10, -4 } }, y { { -11615, 10, -4 }, { 14871, 10, -4 }, { 10754, 10, -4 }, { 13, 10, -2 }, { -3941, 10, -4 }, { 4386, 10, -4 }, { -1497, 10, -4 }, { 1689, 10, -4 }, { -6268, 10, -4 }, { -16788, 10, -4 }, { 711, 10, -3 }, { -14608, 10, -4 }, { -1491, 10, -4 }, { 15041, 10, -4 }, { -4206, 10, -4 }, { 9085, 10, -4 }, { -8831, 10, -4 }, { 4129, 10, -4 }, { 7813, 10, -4 }, { -5082, 10, -4 }, { 6592, 10, -4 }, { 4389, 10, -4 }, { -1824, 10, -3 }, { -13639, 10, -4 }, { -26437, 10, -4 }, { 23521, 10, -4 } }, z { { -633, 10, -3 }, { 8844, 10, -4 }, { -12785, 10, -4 }, { 14572, 10, -4 }, { -5598, 10, -4 }, { 411, 10, -4 }, { 1293, 10, -4 }, { -7088, 10, -4 }, { 4005, 10, -4 }, { 3781, 10, -4 }, { -1105, 10, -4 }, { -4995, 10, -4 }, { -16267, 10, -4 }, { -535, 10, -4 }, { 11874, 10, -4 }, { 515, 10, -4 }, { -6339, 10, -4 }, { -17712, 10, -4 }, { -3114, 10, -4 }, { 14291, 10, -4 }, { 18152, 10, -4 }, { 19972, 10, -4 }, { -6309, 10, -4 }, { 10119, 10, -4 }, { 755, 10, -3 }, { 5473, 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 "03F29D6200000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 88948, 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 { 35579, 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 { "12932764 1 17676486146721427916", "14144814 61 17822006536422142970", "14325111 11 18412266129531452902", "15775835 57 18113901533015279057", "18186145 218 16343988030995290558", "1986462 14 18411425020316047638", "20112054 60 18202563981715402561", "20645464 45 18272941509243683215", "20711983 171 17967530160159216646", "20765181 27 17775563161070150738", "20828058 21 18335143115826696814", "22485316 2 8574438599626394220", "23402539 116 18336543928111433303", "23500284 214 18271253711935275961", "23557571 272 18272664462446755143", "3248919 1 18408598162941181566" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 2135, 10, -1 }, { 778, 10, -2 }, { 137, 10, -2 }, { 107, 10, -2 }, { 603, 10, -2 }, { 3, 10, -2 }, { -7, 10, -2 }, { -96, 10, -2 }, { -42, 10, -2 }, { -173, 10, -2 }, { -2, 10, -2 }, { 24, 10, -2 }, { -14, 10, -2 }, { 28, 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 { 381131, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1396, 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 { 2, 266, 223, 365, 199, 192, 209, 24, 402, 305, 111, 351, 258, 229, 22, 244, 72, 71, 403, 237, 99, 4, 345, 197, 344, 226, 8, 41, 359, 329, 310, 36, 11, 353, 297, 246, 40, 379, 349, 153, 131, 340, 117, 233, 143, 206, 289, 14, 243, 29, 330, 200, 230, 278, 238, 26, 398, 361, 346, 343, 44, 231, 159, 324, 373, 298, 224, 171, 187, 301, 53, 122, 6, 341, 184, 165, 309, 28, 211, 25, 32, 335, 31, 356, 275, 248, 396, 332, 154, 392, 62, 251, 77, 23, 133, 357, 274, 227, 387, 352, 281, 282, 253, 15, 260, 300, 336, 10, 252, 355, 134, 214, 108, 202, 391, 164, 263, 176, 285, 177, 383, 247, 174, 17, 322, 180, 259, 250, 358, 325, 280, 89, 382, 399, 204, 100, 47, 303, 52, 295, 354, 30, 254, 188, 50, 272, 377, 191, 169, 348, 7, 389, 203, 222, 369, 381, 270, 35, 3, 190, 38, 265, 33, 83, 178, 368, 37, 218, 378, 167, 326, 375, 395, 334, 228, 205, 163, 147, 121, 307, 102, 198, 119, 195, 370, 170, 183, 249, 138, 311, 283, 73, 126, 360, 114, 400, 112, 70, 388, 313, 339, 284, 210, 376, 78, 213, 109, 161, 232, 384, 113, 394, 76, 215, 84, 405, 144, 277, 273, 95, 186, 239, 105, 59, 193, 19, 39, 316, 279, 271, 128, 217, 156, 142, 371, 323, 241, 290, 240, 189, 181, 173, 179, 397, 9, 5, 136, 58, 242, 182, 385, 97, 94, 166, 42, 308, 319, 347, 127, 68, 160, 57, 194, 145, 129, 12, 67, 338, 79, 292, 155, 130, 75, 212, 60, 287, 327, 208, 162, 43, 104, 256, 98, 20, 216, 85, 404, 96, 314, 236, 374, 269, 106, 168, 288, 65, 207, 294, 103, 364, 139, 234, 317, 88, 116, 306, 393, 220, 321, 148, 304, 296, 66, 175, 21, 56, 312, 257, 261, 34, 69, 146, 245, 115, 101, 54, 118, 380, 157, 92, 255, 135, 151, 225, 172, 267, 386, 63, 367, 221, 81, 18, 185, 55, 110, 124, 74, 219, 302, 1, 286, 318, 149, 331, 86, 320, 372, 80, 268, 299, 328, 123, 46, 13, 137, 16, 61, 141, 48, 90, 264, 262, 366, 401, 362, 49, 51, 337, 64, 291, 276, 45, 152, 140, 201, 315, 342, 27, 293, 120, 107, 390, 91, 333, 196, 132, 158, 87, 93, 150, 125, 363, 235, 82, 350 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "11", "1 -0.46", "11 0.66", "2 -0.65", "21 0.36", "22 0.36", "26 0.5", "3 -0.57", "4 -0.99", "6 0.27", "7 0.23", "9 0.29" } }, { 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 { 5, 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 { "7", "1 10 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "3 2 3 11 anion", "4 1 5 7 9 hydrophobe" } } }, count { heavy-atom 11, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }