PC-Compounds ::= { { id { id cid 3347 }, 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, 51, 52 }, element { cl, o, o, o, 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, c, 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, 2, 2, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 19, 19, 20, 20, 21, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 18, 11, 14, 11, 21, 25, 22, 7, 8, 11, 31, 9, 10, 32, 12, 13, 33, 34, 35, 36, 37, 38, 15, 39, 16, 40, 17, 22, 41, 18, 42, 18, 43, 19, 20, 21, 44, 23, 45, 24, 24, 46, 47, 26, 27, 28, 48, 29, 49, 30, 50, 30, 51, 52 }, order { single, single, single, double, single, single, triple, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 8, bottom 11, below 31, parity any, type tetrahedral }, tetrahedral { center 14, above 2, top 17, bottom 22, below 41, 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, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, conformers { { x { { -5673, 10, -4 }, { -12437, 10, -4 }, { -30311, 10, -4 }, { 32783, 10, -4 }, { -2808, 10, -4 }, { -32661, 10, -4 }, { -33874, 10, -4 }, { -25818, 10, -4 }, { -40848, 10, -4 }, { -41719, 10, -4 }, { -25318, 10, -4 }, { -15579, 10, -4 }, { -30042, 10, -4 }, { -4338, 10, -4 }, { -9307, 10, -4 }, { -23769, 10, -4 }, { 9288, 10, -4 }, { -13401, 10, -4 }, { 14727, 10, -4 }, { 16074, 10, -4 }, { 27304, 10, -4 }, { -3467, 10, -4 }, { 28652, 10, -4 }, { 34267, 10, -4 }, { 32084, 10, -4 }, { 35107, 10, -4 }, { 2837, 10, -3 }, { 34391, 10, -4 }, { 27655, 10, -4 }, { 30666, 10, -4 }, { -42848, 10, -4 }, { -23986, 10, -4 }, { -35055, 10, -4 }, { -50805, 10, -4 }, { -42015, 10, -4 }, { -51712, 10, -4 }, { -42959, 10, -4 }, { -36676, 10, -4 }, { -11975, 10, -4 }, { -38089, 10, -4 }, { -9157, 10, -4 }, { -1334, 10, -4 }, { -27062, 10, -4 }, { 9232, 10, -4 }, { 11799, 10, -4 }, { 34078, 10, -4 }, { 44071, 10, -4 }, { 38256, 10, -4 }, { 26006, 10, -4 }, { 3678, 10, -3 }, { 24752, 10, -4 }, { 30111, 10, -4 } }, y { { -49509, 10, -4 }, { 15163, 10, -4 }, { 20496, 10, -4 }, { 3122, 10, -4 }, { 18488, 10, -4 }, { 3454, 10, -4 }, { 7859, 10, -4 }, { -9952, 10, -4 }, { 21466, 10, -4 }, { -2474, 10, -4 }, { 14086, 10, -4 }, { -13649, 10, -4 }, { -1806, 10, -3 }, { 24715, 10, -4 }, { -25956, 10, -4 }, { -30368, 10, -4 }, { 25318, 10, -4 }, { -34316, 10, -4 }, { 13794, 10, -4 }, { 37387, 10, -4 }, { 14354, 10, -4 }, { 21227, 10, -4 }, { 37948, 10, -4 }, { 26431, 10, -4 }, { -8567, 10, -4 }, { -8194, 10, -4 }, { -20308, 10, -4 }, { -19966, 10, -4 }, { -3208, 10, -3 }, { -31907, 10, -4 }, { 2829, 10, -4 }, { 9099, 10, -4 }, { 29429, 10, -4 }, { 21285, 10, -4 }, { 24208, 10, -4 }, { -4071, 10, -4 }, { 972, 10, -4 }, { -12159, 10, -4 }, { -738, 10, -3 }, { -15059, 10, -4 }, { 34515, 10, -4 }, { -28943, 10, -4 }, { -36778, 10, -4 }, { 4436, 10, -4 }, { 46408, 10, -4 }, { 47349, 10, -4 }, { 26928, 10, -4 }, { 925, 10, -4 }, { -20455, 10, -4 }, { -19844, 10, -4 }, { -41377, 10, -4 }, { -41074, 10, -4 } }, z { { -6058, 10, -4 }, { -1448, 10, -4 }, { -15018, 10, -4 }, { 14947, 10, -4 }, { -3388, 10, -3 }, { 226, 10, -3 }, { 17132, 10, -4 }, { 143, 10, -4 }, { 18492, 10, -4 }, { 25358, 10, -4 }, { -5854, 10, -4 }, { 8639, 10, -4 }, { -10204, 10, -4 }, { -8372, 10, -4 }, { 6705, 10, -4 }, { -12136, 10, -4 }, { -1872, 10, -4 }, { -3681, 10, -4 }, { 3558, 10, -4 }, { -1469, 10, -4 }, { 9559, 10, -4 }, { -22622, 10, -4 }, { 4531, 10, -4 }, { 10046, 10, -4 }, { 7552, 10, -4 }, { -594, 10, -3 }, { 13847, 10, -4 }, { -13391, 10, -4 }, { 6398, 10, -4 }, { -7221, 10, -4 }, { -1833, 10, -4 }, { 217, 10, -2 }, { 13713, 10, -4 }, { 13931, 10, -4 }, { 29034, 10, -4 }, { 2116, 10, -3 }, { 35685, 10, -4 }, { 25838, 10, -4 }, { 16709, 10, -4 }, { -16848, 10, -4 }, { -7187, 10, -4 }, { 13445, 10, -4 }, { -20273, 10, -4 }, { 3231, 10, -4 }, { -5748, 10, -4 }, { 4906, 10, -4 }, { 14705, 10, -4 }, { -10926, 10, -4 }, { 24443, 10, -4 }, { -23985, 10, -4 }, { 11201, 10, -4 }, { -1302, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00000D1300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 871305, 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 { 35522, 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 { "10616163 171 17978220887725319744", "11513181 2 17838907284799083894", "12156800 1 13127352684654024074", "12553582 1 18267867177493153424", "12633257 1 18341889650159757034", "12712778 12 17324056171783401754", "12788726 201 17834126251664775678", "13122387 1 18267015047117820902", "1361 2 18050821378968168509", "14114211 80 18055099616892283662", "14363568 33 18265918907176386322", "14955137 171 18051440412494017843", "17974551 9 17561076977847722944", "19319366 153 17895205346505842874", "19930381 70 17835220265280160839", "20764821 26 18194667195143047022", "21796203 349 18120683278355526114", "25265897 201 17700729304177432342", "3298306 158 17540796314407174501", "3493558 16 17194617256388170585", "35225 105 17903073335438536606", "392239 28 13369662340050914073", "463206 1 16755214458801735095", "5283178 26 18268721501864090367", "57527585 103 17099747406638799523", "6287921 2 18123482832285712794", "7097593 13 18342744043572476177" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59667, 10, -2 }, { 743, 10, -2 }, { 617, 10, -2 }, { 209, 10, -2 }, { 64, 10, -2 }, { 335, 10, -2 }, { -72, 10, -2 }, { -62, 10, -2 }, { 316, 10, -2 }, { -231, 10, -2 }, { -12, 10, -1 }, { 12, 10, -1 }, { -102, 10, -2 }, { -38, 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 { 1275924, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3294, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 263, 202, 281, 286, 9, 36, 108, 4, 351, 209, 106, 59, 90, 256, 252, 48, 84, 85, 7, 344, 239, 14, 41, 321, 255, 243, 208, 352, 139, 290, 342, 207, 204, 132, 326, 181, 91, 265, 295, 242, 104, 234, 94, 52, 119, 60, 217, 182, 368, 341, 274, 32, 46, 164, 369, 118, 72, 34, 251, 227, 194, 146, 354, 347, 225, 37, 78, 372, 29, 284, 133, 53, 140, 283, 102, 357, 236, 249, 110, 177, 282, 87, 348, 229, 183, 313, 136, 79, 143, 325, 188, 8, 18, 228, 167, 304, 26, 98, 124, 68, 142, 6, 44, 153, 122, 47, 264, 50, 116, 43, 327, 267, 95, 151, 74, 197, 148, 61, 82, 21, 20, 170, 97, 130, 107, 324, 246, 144, 278, 111, 221, 296, 199, 329, 214, 184, 5, 40, 373, 231, 12, 276, 210, 266, 302, 92, 55, 261, 338, 127, 318, 15, 345, 226, 58, 206, 38, 75, 316, 99, 336, 105, 161, 330, 51, 294, 158, 240, 172, 308, 334, 11, 141, 293, 88, 270, 203, 312, 73, 309, 371, 137, 49, 126, 24, 123, 31, 279, 187, 247, 322, 185, 135, 319, 317, 305, 125, 320, 155, 120, 168, 42, 77, 189, 315, 103, 117, 169, 212, 349, 19, 27, 339, 360, 114, 33, 152, 131, 83, 154, 89, 244, 361, 287, 335, 96, 367, 268, 160, 62, 364, 238, 356, 71, 35, 113, 366, 150, 149, 297, 285, 100, 350, 86, 16, 198, 128, 200, 288, 138, 93, 162, 375, 301, 28, 273, 233, 165, 250, 156, 219, 3, 292, 157, 56, 306, 311, 65, 241, 269, 196, 109, 260, 346, 193, 201, 166, 67, 328, 129, 275, 191, 115, 331, 340, 248, 224, 222, 353, 134, 272, 359, 190, 220, 2, 173, 66, 80, 45, 333, 112, 303, 175, 174, 64, 176, 216, 180, 277, 280, 235, 192, 258, 230, 186, 358, 262, 271, 323, 63, 310, 245, 365, 17, 76, 363, 121, 362, 259, 195, 237, 215, 25, 377, 332, 57, 205, 13, 355, 213, 307, 376, 163, 253, 179, 343, 337, 81, 300, 178, 298, 147, 374, 10, 289, 30, 314, 223, 299, 39, 211, 69, 23, 257, 101, 54, 232, 70, 254, 370, 291, 218, 22, 171, 145, 159 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.18", "11 0.66", "12 -0.15", "13 -0.15", "14 0.62", "15 -0.15", "16 -0.15", "17 -0.14", "18 0.18", "19 -0.15", "2 -0.43", "20 -0.15", "21 0.08", "22 0.36", "23 -0.15", "24 -0.15", "25 0.08", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "39 0.15", "4 -0.17", "40 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.56", "50 0.15", "51 0.15", "52 0.15", "6 0.2", "8 -0.14" } }, { 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 { "7", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "3 7 9 10 hydrophobe", "6 17 19 20 21 23 24 rings", "6 25 26 27 28 29 30 rings", "6 8 12 13 15 16 18 rings" } } }, count { heavy-atom 30, 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 } } }