PC-Compounds ::= { { id { id cid 69228841 }, 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 }, element { o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 14, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 21, 21, 22, 23, 24, 24, 25, 26, 26 }, aid2 { 11, 17, 13, 17, 19, 26, 20, 26, 15, 8, 15, 16, 8, 9, 27, 28, 29, 30, 10, 12, 11, 31, 13, 14, 32, 14, 33, 21, 34, 35, 36, 37, 38, 22, 23, 24, 20, 22, 25, 23, 39, 40, 41, 25, 42, 43, 44, 45 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, double, single, single, single, single } }, stereo { planar { left 21, ltop 15, lbottom 39, right 23, rtop 18, rbottom 41, parity any, 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, 45 }, conformers { { x { { 30501, 10, -4 }, { 5374, 10, -3 }, { -28288, 10, -4 }, { -52324, 10, -4 }, { -13275, 10, -4 }, { 7022, 10, -4 }, { 22089, 10, -4 }, { 15312, 10, -4 }, { 30885, 10, -4 }, { 25501, 10, -4 }, { 33941, 10, -4 }, { 44443, 10, -4 }, { 47212, 10, -4 }, { 52774, 10, -4 }, { -6529, 10, -4 }, { 13888, 10, -4 }, { 43094, 10, -4 }, { -33114, 10, -4 }, { -33381, 10, -4 }, { -47106, 10, -4 }, { -1275, 10, -3 }, { -26082, 10, -4 }, { -25783, 10, -4 }, { -47137, 10, -4 }, { -54288, 10, -4 }, { -40347, 10, -4 }, { 28132, 10, -4 }, { 14614, 10, -4 }, { 22837, 10, -4 }, { 9257, 10, -4 }, { 15056, 10, -4 }, { 48576, 10, -4 }, { 63232, 10, -4 }, { 22124, 10, -4 }, { 7187, 10, -4 }, { 17842, 10, -4 }, { 45967, 10, -4 }, { 41785, 10, -4 }, { -6595, 10, -4 }, { -153, 10, -2 }, { -31711, 10, -4 }, { -52616, 10, -4 }, { -65099, 10, -4 }, { -39728, 10, -4 }, { -41028, 10, -4 } }, y { { 30499, 10, -4 }, { 27125, 10, -4 }, { 2922, 10, -3 }, { 29088, 10, -4 }, { -44872, 10, -4 }, { -35294, 10, -4 }, { -18052, 10, -4 }, { -23592, 10, -4 }, { -6129, 10, -4 }, { 6751, 10, -4 }, { 17331, 10, -4 }, { -8097, 10, -4 }, { 15405, 10, -4 }, { 2792, 10, -4 }, { -34907, 10, -4 }, { -48134, 10, -4 }, { 36644, 10, -4 }, { -7152, 10, -4 }, { 16603, 10, -4 }, { 16528, 10, -4 }, { -21354, 10, -4 }, { 4911, 10, -4 }, { -19919, 10, -4 }, { -7229, 10, -4 }, { 4755, 10, -4 }, { 37079, 10, -4 }, { -25876, 10, -4 }, { -15308, 10, -4 }, { -26468, 10, -4 }, { -15836, 10, -4 }, { 8428, 10, -4 }, { -18146, 10, -4 }, { 1317, 10, -4 }, { -48114, 10, -4 }, { -56439, 10, -4 }, { -49582, 10, -4 }, { 4348, 10, -3 }, { 42434, 10, -4 }, { -13092, 10, -4 }, { 55, 10, -2 }, { -28555, 10, -4 }, { -1662, 10, -3 }, { 4741, 10, -4 }, { 43406, 10, -4 }, { 43523, 10, -4 } }, z { { -1846, 10, -4 }, { 3572, 10, -4 }, { 1095, 10, -4 }, { -662, 10, -4 }, { -3188, 10, -4 }, { 2847, 10, -4 }, { -6835, 10, -4 }, { 5674, 10, -4 }, { -3971, 10, -4 }, { -4487, 10, -4 }, { -1804, 10, -4 }, { -811, 10, -4 }, { 1289, 10, -4 }, { 1868, 10, -4 }, { -56, 10, -3 }, { 3415, 10, -4 }, { 1572, 10, -4 }, { 983, 10, -4 }, { 799, 10, -4 }, { -204, 10, -4 }, { -1228, 10, -4 }, { 1412, 10, -4 }, { 1599, 10, -4 }, { -41, 10, -4 }, { -647, 10, -4 }, { 161, 10, -4 }, { -1161, 10, -3 }, { -14384, 10, -4 }, { 13129, 10, -4 }, { 10491, 10, -4 }, { -6891, 10, -4 }, { -404, 10, -4 }, { 4312, 10, -4 }, { -3779, 10, -4 }, { 1056, 10, -4 }, { 13512, 10, -4 }, { -6499, 10, -4 }, { 10787, 10, -4 }, { -451, 10, -3 }, { 2388, 10, -4 }, { 4527, 10, -4 }, { -389, 10, -4 }, { -1438, 10, -4 }, { -8768, 10, -4 }, { 9001, 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 "0420592900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 696315, 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 { 45985, 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 18123180204579044210", "10937287 8 18410293622571776903", "11370993 70 18410575088963327476", "12107183 9 18335405882353394322", "12925494 130 18121501255051790849", "12978246 48 18409731785051581384", "13590594 115 17185323036610627650", "13617811 41 18266443473561237129", "138480 1 17761775061497943342", "13965767 371 18040428863465791502", "14223995 32 18341039766817309288", "14251764 38 18411138038948403804", "14251764 75 18270690774872297777", "14466204 15 18337386033716722218", "14468879 13 18261120677124375187", "14790565 3 18410575093258288291", "14932702 115 17984712365917007992", "15082195 135 18194943177220089431", "15142526 21 18259985942512502715", "15320467 1 18266459797830122021", "15322535 138 18338223955481117136", "15400415 2 18410573989447633193", "155225 5 18194966476986069136", "15776043 110 18113605782385312466", "18681886 176 17980193085248404163", "20398071 114 18341610490022992312", "20715895 44 18412260619162012058", "21133410 127 17969225538360319988", "21315764 268 18335134289194097908", "21388113 180 18411142436968580121", "21734292 116 18411699923929517681", "21860390 5 17766840524821392151", "23559900 14 17978787914004060307", "245318 6 17968675902577857021", "2838139 119 18412542115418919502", "325973 47 17690278639355147901", "338550 245 18334862748693449588", "5951187 136 17770511832927556413", "6036956 94 17902231449098125749", "6328613 192 18187937244021231668", "6371009 1 18338497703716119079", "653340 110 18123464140672417176", "6608658 132 17261879261520296366", "6700243 42 16973124397005834254", "7288768 16 18041277767767342227", "7808743 9 18339639074338119130", "7970288 3 9187485072540834219", "9981440 41 18335143102889281651" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50074, 10, -2 }, { 1322, 10, -2 }, { 642, 10, -2 }, { 67, 10, -2 }, { 97, 10, -2 }, { 336, 10, -2 }, { -1, 10, -2 }, { -1384, 10, -2 }, { 3, 10, -1 }, { -71, 10, -2 }, { 38, 10, -2 }, { -14, 10, -2 }, { 1, 10, -1 }, { 11, 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 { 1095218, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2716, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 187, 281, 16, 191, 257, 45, 275, 170, 109, 82, 103, 258, 224, 8, 35, 172, 251, 70, 239, 193, 380, 245, 7, 47, 203, 158, 344, 263, 15, 315, 105, 38, 155, 53, 18, 175, 208, 219, 283, 269, 90, 86, 169, 133, 75, 125, 256, 95, 20, 144, 229, 381, 139, 213, 5, 110, 121, 62, 99, 149, 29, 150, 206, 93, 386, 316, 177, 318, 330, 43, 52, 33, 25, 338, 178, 34, 226, 243, 11, 61, 267, 32, 227, 200, 9, 365, 228, 111, 279, 120, 76, 296, 132, 128, 201, 107, 171, 353, 182, 17, 384, 166, 85, 307, 124, 63, 92, 317, 59, 185, 168, 331, 299, 387, 352, 68, 54, 308, 358, 160, 100, 374, 268, 215, 13, 234, 129, 402, 360, 21, 345, 180, 280, 314, 289, 398, 184, 117, 181, 141, 220, 189, 164, 78, 389, 396, 319, 302, 173, 231, 39, 290, 237, 340, 355, 147, 209, 225, 196, 293, 301, 250, 199, 278, 238, 98, 306, 292, 357, 36, 71, 123, 326, 167, 22, 126, 56, 114, 329, 397, 31, 131, 46, 87, 211, 253, 321, 136, 375, 151, 259, 55, 254, 44, 343, 10, 137, 210, 346, 72, 273, 127, 204, 192, 102, 391, 351, 88, 195, 282, 223, 165, 24, 379, 222, 81, 359, 262, 288, 382, 96, 26, 368, 324, 83, 40, 371, 190, 80, 186, 198, 334, 205, 388, 252, 304, 197, 42, 312, 27, 377, 310, 94, 217, 188, 23, 135, 248, 311, 367, 236, 242, 363, 373, 79, 366, 230, 97, 400, 3, 325, 300, 157, 246, 336, 332, 320, 74, 214, 403, 51, 216, 179, 271, 77, 202, 272, 153, 327, 174, 354, 383, 6, 277, 104, 322, 101, 119, 148, 328, 265, 50, 2, 303, 407, 235, 241, 12, 401, 37, 349, 406, 309, 48, 194, 140, 390, 264, 212, 294, 361, 399, 118, 240, 297, 232, 261, 333, 30, 113, 376, 154, 286, 266, 60, 287, 122, 152, 342, 112, 335, 356, 4, 347, 91, 143, 106, 138, 145, 247, 58, 339, 19, 156, 134, 284, 161, 183, 142, 64, 394, 362, 146, 108, 162, 67, 163, 41, 378, 57, 305, 207, 385, 291, 350, 337, 65, 295, 115, 270, 49, 233, 89, 285, 404, 159, 395, 66, 14, 218, 405, 73, 255, 69, 323, 244, 364, 341, 84, 393, 221, 28, 370, 298, 392, 369, 260, 176, 372, 313, 274, 249, 116, 276, 130, 348 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.36", "10 -0.15", "11 0.08", "12 -0.15", "13 0.08", "14 -0.15", "15 0.62", "16 0.3", "17 0.56", "18 0.03", "19 0.08", "2 -0.36", "20 0.08", "21 -0.14", "22 -0.15", "23 -0.18", "24 -0.15", "25 -0.15", "26 0.56", "3 -0.36", "31 0.15", "32 0.15", "33 0.15", "39 0.15", "4 -0.36", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 -0.57", "6 -0.66", "7 0.14", "8 0.3", "9 -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 { 72, 10, -1 } }, { 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "5 1 2 11 13 17 rings", "5 3 4 19 20 26 rings", "6 18 19 20 22 24 25 rings", "6 9 10 11 12 13 14 rings" } } }, count { heavy-atom 26, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }