PC-Compound ::= { id { id cid 52643219 }, 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, 40, 41, 42, 43, 44 }, element { s, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 13, 14, 14, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27 }, aid2 { 10, 13, 7, 8, 11, 13, 28, 29, 12, 14, 16, 9, 30, 31, 12, 17, 21, 22, 11, 19, 20, 32, 15, 15, 33, 28, 18, 34, 18, 35, 36, 23, 37, 24, 38, 25, 39, 26, 40, 24, 41, 42, 27, 29, 27, 43, 44 }, order { single, single, single, single, single, double, triple, triple, double, single, single, single, single, single, single, double, double, single, single, double, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single } }, stereo { planar { left 14, ltop 6, lbottom 33, right 15, rtop 13, rbottom 28, parity same, type planar } }, 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, 40, 41, 42, 43, 44 }, conformers { { x { { -20788, 10, -4 }, { 12487, 10, -4 }, { -27916, 10, -4 }, { -56103, 10, -4 }, { 59035, 10, -4 }, { -23857, 10, -4 }, { 15471, 10, -4 }, { -614, 10, -4 }, { 30278, 10, -4 }, { -15024, 10, -4 }, { -19901, 10, -4 }, { -10432, 10, -4 }, { -29046, 10, -4 }, { -34207, 10, -4 }, { -36453, 10, -4 }, { -27464, 10, -4 }, { -4221, 10, -4 }, { -17645, 10, -4 }, { -6777, 10, -4 }, { -16388, 10, -4 }, { 35521, 10, -4 }, { 388, 10, -2 }, { -3451, 10, -4 }, { -8183, 10, -4 }, { 49286, 10, -4 }, { 52566, 10, -4 }, { 57809, 10, -4 }, { -47449, 10, -4 }, { 54666, 10, -4 }, { 12469, 10, -4 }, { 10383, 10, -4 }, { -8108, 10, -4 }, { -40553, 10, -4 }, { -37886, 10, -4 }, { 3383, 10, -4 }, { -20452, 10, -4 }, { -3043, 10, -4 }, { -20026, 10, -4 }, { 28873, 10, -4 }, { 34826, 10, -4 }, { 2922, 10, -4 }, { -5489, 10, -4 }, { 592, 10, -2 }, { 68561, 10, -4 } }, y { { 16388, 10, -4 }, { -209, 10, -2 }, { 9973, 10, -4 }, { -153, 10, -4 }, { 26954, 10, -4 }, { -22222, 10, -4 }, { -1351, 10, -3 }, { -23689, 10, -4 }, { -11184, 10, -4 }, { 26253, 10, -4 }, { 21244, 10, -4 }, { -1936, 10, -3 }, { 6573, 10, -4 }, { -17664, 10, -4 }, { -4412, 10, -4 }, { -29412, 10, -4 }, { -30879, 10, -4 }, { -33738, 10, -4 }, { 37605, 10, -4 }, { 27852, 10, -4 }, { 1416, 10, -4 }, { -21633, 10, -4 }, { 43955, 10, -4 }, { 39159, 10, -4 }, { 3567, 10, -4 }, { -1948, 10, -3 }, { -6882, 10, -4 }, { -2295, 10, -4 }, { 16472, 10, -4 }, { -19092, 10, -4 }, { -3781, 10, -4 }, { -13972, 10, -4 }, { -25518, 10, -4 }, { -31711, 10, -4 }, { -34275, 10, -4 }, { -39332, 10, -4 }, { 41404, 10, -4 }, { 24187, 10, -4 }, { 9561, 10, -4 }, { -31491, 10, -4 }, { 52757, 10, -4 }, { 44227, 10, -4 }, { -27616, 10, -4 }, { -5362, 10, -4 } }, z { { 16586, 10, -4 }, { -6488, 10, -4 }, { -7357, 10, -4 }, { 26988, 10, -4 }, { -1472, 10, -4 }, { -2477, 10, -4 }, { 5348, 10, -4 }, { -8907, 10, -4 }, { 6069, 10, -4 }, { 3673, 10, -4 }, { -8435, 10, -4 }, { 5, 10, -4 }, { 5271, 10, -4 }, { 6914, 10, -4 }, { 10187, 10, -4 }, { -13875, 10, -4 }, { -20304, 10, -4 }, { -22788, 10, -4 }, { 4218, 10, -4 }, { -20406, 10, -4 }, { 3183, 10, -4 }, { 9644, 10, -4 }, { -7774, 10, -4 }, { -19937, 10, -4 }, { 387, 10, -3 }, { 10335, 10, -4 }, { 7446, 10, -4 }, { 19559, 10, -4 }, { 922, 10, -4 }, { 14316, 10, -4 }, { 522, 10, -3 }, { 9127, 10, -4 }, { 10977, 10, -4 }, { -15948, 10, -4 }, { -27283, 10, -4 }, { -31664, 10, -4 }, { 13678, 10, -4 }, { -29964, 10, -4 }, { 378, 10, -4 }, { 11909, 10, -4 }, { -7575, 10, -4 }, { -29163, 10, -4 }, { 13118, 10, -4 }, { 8028, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "0323459300000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 825607, 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 { 40671, 10, -3 } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57984, 10, -2 }, { 1128, 10, -2 }, { 568, 10, -2 }, { 204, 10, -2 }, { 1729, 10, -2 }, { 391, 10, -2 }, { -23, 10, -2 }, { -58, 10, -2 }, { 674, 10, -2 }, { -181, 10, -2 }, { -377, 10, -2 }, { -284, 10, -2 }, { -27, 10, -2 }, { -95, 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 { 126457, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3142, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 350, 274, 65, 227, 175, 104, 60, 43, 139, 81, 312, 98, 70, 329, 160, 237, 176, 54, 268, 8, 158, 231, 184, 222, 53, 208, 120, 240, 188, 228, 279, 234, 148, 230, 352, 265, 170, 327, 335, 20, 146, 159, 12, 173, 150, 221, 277, 196, 123, 318, 293, 169, 122, 38, 214, 101, 115, 137, 82, 183, 333, 28, 252, 154, 164, 320, 272, 143, 302, 211, 190, 83, 314, 295, 163, 216, 235, 322, 119, 69, 209, 126, 68, 129, 303, 161, 75, 89, 259, 263, 59, 138, 144, 186, 36, 165, 323, 345, 233, 162, 239, 319, 200, 77, 242, 195, 306, 151, 62, 193, 13, 337, 42, 74, 149, 79, 258, 27, 299, 6, 182, 276, 256, 177, 326, 167, 202, 23, 7, 203, 254, 275, 34, 5, 47, 100, 251, 132, 76, 269, 217, 110, 29, 147, 25, 153, 296, 178, 336, 11, 315, 332, 179, 238, 86, 282, 152, 52, 285, 283, 236, 131, 133, 1, 49, 310, 247, 96, 24, 111, 108, 250, 257, 91, 90, 341, 50, 45, 304, 317, 253, 73, 168, 241, 206, 44, 128, 334, 93, 112, 215, 155, 249, 321, 197, 294, 189, 271, 32, 99, 171, 324, 127, 286, 71, 307, 292, 348, 172, 85, 106, 328, 51, 37, 117, 344, 103, 9, 264, 4, 46, 125, 278, 3, 270, 40, 331, 105, 64, 22, 325, 187, 55, 14, 107, 58, 194, 219, 21, 15, 201, 210, 124, 213, 33, 192, 273, 212, 102, 116, 19, 218, 136, 245, 18, 207, 342, 313, 10, 289, 63, 287, 224, 31, 305, 109, 57, 26, 16, 244, 87, 290, 135, 301, 78, 308, 343, 349, 220, 191, 204, 88, 130, 316, 223, 229, 17, 72, 267, 180, 145, 260, 198, 205, 311, 280, 174, 156, 67, 346, 266, 185, 309, 134, 284, 114, 30, 142, 255, 246, 84, 347, 226, 41, 291, 338, 261, 94, 243, 339, 340, 351, 248, 92, 35, 66, 300, 199, 121, 48, 56, 181, 330, 39, 61, 288, 157, 166, 141, 232, 113, 281, 118, 297, 298, 262, 225, 97, 140, 80, 95 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "42", "1 -0.08", "10 0.04", "11 0.23", "12 -0.15", "13 0.33", "14 -0.18", "15 0.11", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.07", "26 -0.15", "27 -0.15", "28 0.49", "29 0.48", "3 -0.57", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.56", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 -0.56", "6 0.03", "7 0.42", "8 0.08", "9 -0.14" } }, { 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 { 5, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "5 1 3 10 11 13 rings", "6 10 11 19 20 23 24 rings", "6 6 8 12 16 17 18 rings", "6 9 21 22 25 26 27 rings" } } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }