PC-Compounds ::= { { id { id cid 24421293 }, 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, 45, 46, 47, 48, 49, 50 }, element { cl, s, s, o, o, o, o, o, o, n, n, n, n, 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, h, h, h, h }, charge { { aid 8, value -1 }, { aid 13, value 1 } } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 3, 3, 8, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30 }, aid2 { 31, 4, 5, 10, 20, 6, 7, 12, 26, 13, 13, 18, 42, 18, 19, 21, 47, 29, 15, 16, 32, 33, 17, 34, 35, 18, 36, 37, 19, 38, 39, 40, 41, 22, 23, 24, 25, 24, 43, 25, 44, 45, 46, 27, 28, 29, 48, 30, 49, 31, 31, 50 }, order { single, double, double, single, single, double, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, double, 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, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, conformers { { x { { 20853, 10, -4 }, { -39873, 10, -4 }, { 28403, 10, -4 }, { -46606, 10, -4 }, { -45066, 10, -4 }, { 41685, 10, -4 }, { 24659, 10, -4 }, { 51346, 10, -4 }, { 35621, 10, -4 }, { -37578, 10, -4 }, { -32847, 10, -4 }, { 16724, 10, -4 }, { 40151, 10, -4 }, { -18777, 10, -4 }, { -14764, 10, -4 }, { -33227, 10, -4 }, { -15525, 10, -4 }, { -34506, 10, -4 }, { -29608, 10, -4 }, { -23154, 10, -4 }, { 3227, 10, -4 }, { -17165, 10, -4 }, { -15953, 10, -4 }, { -3975, 10, -4 }, { -2763, 10, -4 }, { 2638, 10, -3 }, { 33895, 10, -4 }, { 17271, 10, -4 }, { 32301, 10, -4 }, { 15677, 10, -4 }, { 23193, 10, -4 }, { -17489, 10, -4 }, { -12004, 10, -4 }, { -4648, 10, -4 }, { -21227, 10, -4 }, { -39973, 10, -4 }, { -36393, 10, -4 }, { -8565, 10, -4 }, { -12088, 10, -4 }, { -37165, 10, -4 }, { -29993, 10, -4 }, { -39047, 10, -4 }, { -22597, 10, -4 }, { -20386, 10, -4 }, { 348, 10, -4 }, { 2757, 10, -4 }, { 20048, 10, -4 }, { 40958, 10, -4 }, { 11378, 10, -4 }, { 8631, 10, -4 } }, y { { 34283, 10, -4 }, { -13555, 10, -4 }, { -27633, 10, -4 }, { -23753, 10, -4 }, { -9601, 10, -4 }, { -29693, 10, -4 }, { -34063, 10, -4 }, { 24898, 10, -4 }, { 24951, 10, -4 }, { 367, 10, -4 }, { 14603, 10, -4 }, { -31104, 10, -4 }, { 21208, 10, -4 }, { 28894, 10, -4 }, { 38328, 10, -4 }, { 24143, 10, -4 }, { 32149, 10, -4 }, { 1321, 10, -3 }, { 27835, 10, -4 }, { -18734, 10, -4 }, { -26911, 10, -4 }, { -27533, 10, -4 }, { -14024, 10, -4 }, { -31621, 10, -4 }, { -18114, 10, -4 }, { -10178, 10, -4 }, { -1296, 10, -4 }, { -5302, 10, -4 }, { 12459, 10, -4 }, { 8453, 10, -4 }, { 17333, 10, -4 }, { 34231, 10, -4 }, { 20296, 10, -4 }, { 42026, 10, -4 }, { 47198, 10, -4 }, { 32394, 10, -4 }, { 20302, 10, -4 }, { 23702, 10, -4 }, { 39719, 10, -4 }, { 3528, 10, -3 }, { 27066, 10, -4 }, { -684, 10, -4 }, { -31312, 10, -4 }, { -7196, 10, -4 }, { -38685, 10, -4 }, { -14368, 10, -4 }, { -30466, 10, -4 }, { -5033, 10, -4 }, { -12008, 10, -4 }, { 12071, 10, -4 } }, z { { -10999, 10, -4 }, { 669, 10, -4 }, { -3083, 10, -4 }, { -7143, 10, -4 }, { 13619, 10, -4 }, { 2384, 10, -4 }, { -15532, 10, -4 }, { 4604, 10, -4 }, { 19921, 10, -4 }, { -888, 10, -3 }, { 8968, 10, -4 }, { 9096, 10, -4 }, { 8853, 10, -4 }, { -15031, 10, -4 }, { -3702, 10, -4 }, { -14016, 10, -4 }, { 10261, 10, -4 }, { -3704, 10, -4 }, { 14239, 10, -4 }, { 3155, 10, -4 }, { 708, 10, -3 }, { -5862, 10, -4 }, { 14134, 10, -4 }, { -3898, 10, -4 }, { 16097, 10, -4 }, { -5195, 10, -4 }, { 2501, 10, -4 }, { -14567, 10, -4 }, { 824, 10, -4 }, { -16244, 10, -4 }, { -8547, 10, -4 }, { -24523, 10, -4 }, { -15229, 10, -4 }, { -5435, 10, -4 }, { -4012, 10, -4 }, { -11503, 10, -4 }, { -2378, 10, -3 }, { 10985, 10, -4 }, { 17417, 10, -4 }, { 11481, 10, -4 }, { 25169, 10, -4 }, { -18999, 10, -4 }, { -14477, 10, -4 }, { 21318, 10, -4 }, { -10915, 10, -4 }, { 24679, 10, -4 }, { 18808, 10, -4 }, { 9878, 10, -4 }, { -20747, 10, -4 }, { -23682, 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 "0174A3AD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 58627, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 66099, 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 { "10439779 11 17832126248007050594", "10708813 3 18048598122895169805", "10838868 49 17540203973744789808", "11513181 2 18272375256307710447", "12156800 1 14355011976230785081", "12422481 6 18192121894860850386", "13122387 1 17904484000098005293", "13140716 1 18338243643853320945", "13402501 40 18197211658022627209", "14081887 123 18341611589408214089", "14251764 38 18341329989934909274", "14466204 15 18119524341465933010", "19930381 70 18192999433682846247", "20567600 299 18052257297661025626", "20764821 26 18410583893799791416", "22749437 52 18334857190915577853", "238918 7 18270390715835652520", "25265897 201 17556317063657875791", "3388396 114 18341596149227619461", "35225 105 17977907410879280144", "463206 1 17472986103601234816", "469060 322 18115888454223226817", "508706 21 17677335996337621215", "5171179 24 18342740672771858166", "57527585 103 17386872645214110611", "5895379 119 18126841599743265306", "6287921 2 18340495473700232639" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59239, 10, -2 }, { 866, 10, -2 }, { 592, 10, -2 }, { 161, 10, -2 }, { 5, 10, -2 }, { 107, 10, -2 }, { 15, 10, -2 }, { 131, 10, -2 }, { 77, 10, -2 }, { 85, 10, -2 }, { -13, 10, -2 }, { -5, 10, -2 }, { 54, 10, -2 }, { 82, 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 { 1222308, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3383, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 317, 21, 255, 109, 249, 69, 51, 89, 303, 152, 369, 314, 232, 209, 299, 271, 198, 253, 156, 336, 47, 263, 163, 54, 328, 326, 347, 311, 41, 200, 230, 366, 305, 324, 153, 142, 148, 145, 274, 56, 180, 359, 260, 107, 138, 240, 217, 225, 12, 55, 338, 194, 146, 276, 168, 128, 371, 223, 284, 250, 155, 268, 361, 221, 337, 301, 325, 279, 373, 181, 188, 280, 13, 227, 104, 195, 340, 167, 224, 110, 182, 159, 245, 343, 316, 44, 9, 97, 34, 341, 215, 322, 372, 368, 179, 144, 351, 158, 348, 2, 239, 14, 287, 283, 126, 261, 140, 269, 375, 119, 272, 114, 185, 358, 115, 112, 130, 171, 175, 310, 291, 30, 349, 364, 120, 48, 363, 31, 354, 277, 218, 147, 3, 105, 116, 70, 127, 40, 220, 235, 7, 103, 67, 320, 321, 236, 81, 33, 233, 350, 172, 244, 365, 143, 360, 189, 293, 22, 73, 319, 226, 27, 352, 329, 231, 312, 90, 374, 294, 11, 136, 83, 252, 206, 199, 157, 141, 183, 131, 281, 196, 304, 76, 346, 16, 216, 86, 58, 149, 203, 8, 313, 205, 66, 362, 139, 342, 165, 344, 243, 113, 191, 228, 59, 202, 186, 46, 257, 282, 286, 135, 49, 190, 121, 84, 270, 335, 213, 62, 88, 162, 212, 150, 137, 201, 42, 45, 193, 242, 5, 91, 169, 79, 101, 166, 309, 297, 53, 273, 300, 118, 43, 334, 65, 6, 248, 134, 345, 285, 355, 197, 264, 289, 85, 26, 211, 170, 178, 80, 357, 77, 256, 176, 266, 111, 262, 60, 50, 288, 254, 258, 370, 20, 36, 154, 331, 52, 192, 330, 129, 292, 123, 275, 278, 4, 108, 247, 71, 151, 187, 37, 92, 234, 18, 100, 161, 306, 219, 367, 173, 74, 339, 353, 214, 64, 122, 61, 75, 25, 133, 308, 87, 38, 10, 246, 267, 117, 19, 68, 307, 208, 327, 15, 102, 259, 177, 302, 106, 72, 241, 290, 356, 210, 98, 99, 332, 93, 265, 229, 82, 207, 94, 35, 315, 132, 174, 164, 32, 95, 333, 222, 124, 39, 160, 184, 17, 57, 125, 29, 96, 323, 24, 251, 296, 298, 238, 295, 78, 204, 237, 23, 63, 318, 28 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.18", "10 -0.79", "11 -0.7", "12 -0.76", "13 0.91", "16 0.06", "18 0.63", "19 0.25", "2 1.45", "20 -0.01", "21 0.2", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.01", "27 -0.15", "28 -0.15", "29 0.13", "3 1.45", "30 -0.15", "31 0.18", "4 -0.65", "42 0.42", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.42", "48 0.15", "49 0.15", "5 -0.65", "50 0.15", "6 -0.65", "7 -0.65", "8 -0.52", "9 -0.52" } }, { 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 { 8, 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 { "13", "1 10 donor", "1 11 acceptor", "1 12 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 8 anion", "1 9 acceptor", "6 20 21 22 23 24 25 rings", "6 26 27 28 29 30 31 rings", "7 11 14 15 16 17 18 19 rings" } } }, count { heavy-atom 31, 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 } } }