PC-Compounds ::= { { id { id cid 4465355 }, 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 }, element { o, n, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12 }, aid2 { 12, 35, 11, 33, 34, 4, 5, 13, 14, 6, 15, 16, 7, 17, 18, 8, 19, 20, 9, 21, 22, 10, 23, 24, 11, 25, 26, 12, 27, 28, 29, 30, 31, 32 }, order { 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, single } }, 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 }, conformers { { x { { 68422, 10, -4 }, { -69194, 10, -4 }, { -6009, 10, -4 }, { 6437, 10, -4 }, { -1881, 10, -3 }, { 19254, 10, -4 }, { -31619, 10, -4 }, { 31693, 10, -4 }, { -44418, 10, -4 }, { 44481, 10, -4 }, { -57155, 10, -4 }, { 56917, 10, -4 }, { -6022, 10, -4 }, { -5775, 10, -4 }, { 6319, 10, -4 }, { 6271, 10, -4 }, { -18764, 10, -4 }, { -18915, 10, -4 }, { 19313, 10, -4 }, { 19478, 10, -4 }, { -31642, 10, -4 }, { -31598, 10, -4 }, { 31367, 10, -4 }, { 3174, 10, -3 }, { -44158, 10, -4 }, { -44631, 10, -4 }, { 44744, 10, -4 }, { 44633, 10, -4 }, { -57072, 10, -4 }, { -57481, 10, -4 }, { 574, 10, -2 }, { 57162, 10, -4 }, { -69148, 10, -4 }, { -77381, 10, -4 }, { 68285, 10, -4 } }, y { { -3117, 10, -4 }, { 3438, 10, -4 }, { -4698, 10, -4 }, { 4207, 10, -4 }, { 3687, 10, -4 }, { -4141, 10, -4 }, { -4702, 10, -4 }, { 476, 10, -3 }, { 371, 10, -3 }, { -3571, 10, -4 }, { -4776, 10, -4 }, { 5201, 10, -4 }, { -11202, 10, -4 }, { -11209, 10, -4 }, { 10875, 10, -4 }, { 10559, 10, -4 }, { 10588, 10, -4 }, { 9866, 10, -4 }, { -10625, 10, -4 }, { -1068, 10, -3 }, { -10719, 10, -4 }, { -11745, 10, -4 }, { 11449, 10, -4 }, { 11092, 10, -4 }, { 10048, 10, -4 }, { 10458, 10, -4 }, { -10558, 10, -4 }, { -9795, 10, -4 }, { -11392, 10, -4 }, { -11126, 10, -4 }, { 11183, 10, -4 }, { 11977, 10, -4 }, { 9226, 10, -4 }, { -2587, 10, -4 }, { -8897, 10, -4 } }, z { { -575, 10, -4 }, { -568, 10, -4 }, { 206, 10, -4 }, { 43, 10, -3 }, { 2, 10, -4 }, { 302, 10, -4 }, { 513, 10, -4 }, { 185, 10, -4 }, { -31, 10, -4 }, { -281, 10, -4 }, { -216, 10, -4 }, { 33, 10, -4 }, { 9037, 10, -4 }, { -8615, 10, -4 }, { -8279, 10, -4 }, { 937, 10, -3 }, { 8532, 10, -4 }, { -9062, 10, -4 }, { -8546, 10, -4 }, { 9104, 10, -4 }, { 9684, 10, -4 }, { -7899, 10, -4 }, { -8501, 10, -4 }, { 9141, 10, -4 }, { -8987, 10, -4 }, { 8621, 10, -4 }, { 8175, 10, -4 }, { -9315, 10, -4 }, { -895, 10, -3 }, { 8704, 10, -4 }, { 9188, 10, -4 }, { -8556, 10, -4 }, { -8956, 10, -4 }, { -129, 10, -3 }, { 7244, 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 "004422CB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { -40054, 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 { "12091667 2 18333732421260263235", "13533116 47 16877930612891856184", "14123238 8 18410856559639789578", "1420 363 18410579491299674051", "14251764 46 17275385404441398374", "17834076 25 18410292514469714274", "187816 3 15985387793652781379", "20621476 8 18261393308668275861", "20645477 70 18200878357513286878", "20767249 213 17313105262991393956", "23402539 116 18131346427535551381", "23521765 1 18341895194640646149", "33684 2 18410854356321579723", "42788 4 18411138039196401584", "8209 1 18411418414777457597" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 2361, 10, -1 }, { 1824, 10, -2 }, { 78, 10, -2 }, { 6, 10, -1 }, { 77, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { -3, 10, -1 }, { -43, 10, -2 }, { -1, 10, -2 }, { 0, 10, 0 }, { 1, 10, -2 }, { 0, 10, 0 }, { 3, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 417323, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1543, 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, 176, 56, 44, 187, 314, 375, 6, 23, 206, 323, 157, 370, 5, 343, 14, 121, 150, 380, 224, 166, 79, 137, 333, 48, 363, 184, 274, 313, 244, 95, 60, 361, 32, 61, 290, 7, 325, 293, 272, 263, 12, 376, 113, 98, 38, 287, 55, 218, 103, 365, 24, 201, 372, 257, 186, 33, 381, 43, 330, 156, 239, 317, 382, 71, 132, 377, 145, 123, 27, 170, 248, 320, 262, 346, 2, 195, 16, 45, 299, 311, 53, 97, 144, 327, 316, 266, 118, 81, 77, 329, 369, 309, 39, 10, 152, 298, 8, 114, 51, 178, 374, 76, 282, 74, 324, 19, 155, 296, 289, 125, 292, 265, 141, 104, 18, 337, 49, 362, 102, 209, 328, 203, 221, 50, 13, 384, 383, 304, 226, 142, 171, 190, 341, 20, 315, 348, 281, 322, 252, 146, 67, 344, 68, 40, 338, 140, 163, 245, 143, 223, 358, 173, 139, 342, 217, 379, 54, 66, 160, 303, 386, 9, 308, 240, 89, 96, 294, 318, 69, 161, 134, 58, 108, 270, 208, 41, 135, 188, 162, 99, 354, 261, 88, 366, 192, 101, 52, 356, 177, 133, 119, 378, 15, 148, 214, 131, 82, 307, 57, 267, 21, 258, 211, 340, 122, 276, 264, 75, 73, 35, 93, 360, 230, 36, 185, 175, 182, 22, 34, 158, 251, 295, 345, 59, 347, 138, 334, 200, 47, 312, 260, 357, 116, 202, 225, 11, 196, 198, 353, 64, 169, 179, 220, 37, 371, 42, 268, 350, 210, 331, 284, 110, 62, 115, 31, 165, 4, 117, 164, 335, 70, 249, 87, 277, 154, 233, 321, 167, 28, 199, 275, 183, 228, 241, 355, 72, 286, 352, 216, 385, 212, 194, 3, 172, 63, 92, 204, 319, 80, 84, 305, 364, 107, 29, 168, 126, 26, 367, 100, 301, 90, 306, 349, 222, 254, 351, 243, 128, 94, 238, 326, 297, 300, 219, 130, 373, 127, 91, 112, 25, 147, 197, 231, 247, 180, 83, 288, 368, 259, 17, 46, 246, 106, 234, 30, 174, 237, 129, 256, 359, 181, 291, 120, 189, 78, 236, 280, 279, 232, 205, 136, 271, 193, 153, 235, 85, 336, 255, 339, 332, 229, 159, 65, 191, 310, 278, 242, 269, 253, 105, 213, 283, 273, 207, 227, 285, 109, 111, 250, 151, 215, 86, 124, 302, 149 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "7", "1 -0.68", "11 0.27", "12 0.28", "2 -0.99", "33 0.36", "34 0.36", "35 0.4" } }, { 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 { 9, 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 acceptor", "1 1 donor", "1 2 cation", "1 2 donor" } } }, 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 1 } } }