PC-Compounds ::= { { id { id cid 4244875 }, 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 }, element { s, 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, 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, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 18, 19, 20, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 29, 29, 29 }, aid2 { 12, 15, 7, 8, 28, 29, 28, 13, 15, 7, 10, 11, 30, 31, 9, 17, 14, 16, 19, 32, 20, 33, 13, 24, 25, 21, 34, 21, 22, 35, 23, 36, 19, 20, 28, 37, 38, 39, 23, 40, 41, 26, 42, 27, 43, 27, 44, 45, 46, 47, 48 }, order { single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, double, single, single, double, single, single, double, double, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 14, ltop 9, lbottom 34, right 21, rtop 15, rbottom 39, 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, 46, 47, 48 }, conformers { { x { { 15831, 10, -4 }, { -31089, 10, -4 }, { 33562, 10, -4 }, { 29398, 10, -4 }, { 8784, 10, -4 }, { -1538, 10, -3 }, { -29815, 10, -4 }, { -38831, 10, -4 }, { -33698, 10, -4 }, { -11937, 10, -4 }, { -5579, 10, -4 }, { 28305, 10, -4 }, { 22586, 10, -4 }, { -19513, 10, -4 }, { 4218, 10, -4 }, { -41674, 10, -4 }, { -52282, 10, -4 }, { 11367, 10, -4 }, { 148, 10, -3 }, { 7838, 10, -4 }, { -9359, 10, -4 }, { -55126, 10, -4 }, { -6043, 10, -3 }, { 42155, 10, -4 }, { 31049, 10, -4 }, { 50305, 10, -4 }, { 44846, 10, -4 }, { 2536, 10, -3 }, { 47627, 10, -4 }, { -33231, 10, -4 }, { -36001, 10, -4 }, { -19537, 10, -4 }, { -8169, 10, -4 }, { -17577, 10, -4 }, { -37674, 10, -4 }, { -56587, 10, -4 }, { 4062, 10, -4 }, { 15309, 10, -4 }, { -11885, 10, -4 }, { -61473, 10, -4 }, { -7091, 10, -3 }, { 46487, 10, -4 }, { 2689, 10, -3 }, { 61053, 10, -4 }, { 51341, 10, -4 }, { 51058, 10, -4 }, { 49867, 10, -4 }, { 52784, 10, -4 } }, y { { 9391, 10, -4 }, { -6352, 10, -4 }, { -21128, 10, -4 }, { -40371, 10, -4 }, { 24142, 10, -4 }, { -22646, 10, -4 }, { -19817, 10, -4 }, { 1984, 10, -4 }, { 13477, 10, -4 }, { -29332, 10, -4 }, { -18567, 10, -4 }, { 1768, 10, -3 }, { 25096, 10, -4 }, { 17063, 10, -4 }, { 16192, 10, -4 }, { 21873, 10, -4 }, { -12, 10, -2 }, { -27912, 10, -4 }, { -31974, 10, -4 }, { -21209, 10, -4 }, { 1285, 10, -3 }, { 18689, 10, -4 }, { 7153, 10, -4 }, { 17623, 10, -4 }, { 32717, 10, -4 }, { 2525, 10, -3 }, { 32707, 10, -4 }, { -30648, 10, -4 }, { -22732, 10, -4 }, { -26459, 10, -4 }, { -21837, 10, -4 }, { -32549, 10, -4 }, { -13418, 10, -4 }, { 23514, 10, -4 }, { 30896, 10, -4 }, { -10095, 10, -4 }, { -37175, 10, -4 }, { -18029, 10, -4 }, { 636, 10, -3 }, { 25196, 10, -4 }, { 4689, 10, -4 }, { 11812, 10, -4 }, { 38578, 10, -4 }, { 25339, 10, -4 }, { 38578, 10, -4 }, { -32161, 10, -4 }, { -22365, 10, -4 }, { -14468, 10, -4 } }, z { { 152, 10, -2 }, { -12723, 10, -4 }, { -231, 10, -3 }, { 9619, 10, -4 }, { -4749, 10, -4 }, { -5255, 10, -4 }, { -8214, 10, -4 }, { -5204, 10, -4 }, { 591, 10, -4 }, { 6439, 10, -4 }, { -14233, 10, -4 }, { 6656, 10, -4 }, { -3725, 10, -4 }, { -1232, 10, -4 }, { 4644, 10, -4 }, { 8214, 10, -4 }, { -3333, 10, -4 }, { 231, 10, -4 }, { 9191, 10, -4 }, { -11483, 10, -4 }, { 669, 10, -3 }, { 10083, 10, -4 }, { 431, 10, -3 }, { 8973, 10, -4 }, { -12067, 10, -4 }, { 572, 10, -4 }, { -9818, 10, -4 }, { 3103, 10, -4 }, { -169, 10, -4 }, { -16235, 10, -4 }, { 623, 10, -4 }, { 13504, 10, -4 }, { -23444, 10, -4 }, { -9774, 10, -4 }, { 12764, 10, -4 }, { -7858, 10, -4 }, { 1838, 10, -3 }, { -18708, 10, -4 }, { 15064, 10, -4 }, { 16028, 10, -4 }, { 5745, 10, -4 }, { 17056, 10, -4 }, { -20214, 10, -4 }, { 2188, 10, -4 }, { -16253, 10, -4 }, { -4525, 10, -4 }, { 10532, 10, -4 }, { -5131, 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 "0040C58B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 88207, 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 { 35595, 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 { "107951 10 18194977445983461774", "1100329 8 18339925917934376106", "11513181 2 18059574736850101702", "12156800 1 17245868039672931223", "12422481 6 17980162398049017970", "12788726 201 17617383221693163292", "13140716 1 18341052913711786107", "1361 2 18335987493633689840", "13941206 138 18190179186151736006", "14020679 6 18041284287670207330", "14117953 113 17260746248678002300", "14251757 5 17471862879865115236", "14659021 117 17120557923900612420", "14713325 29 17974292324137275939", "14790565 3 18341335487735758001", "14849402 71 18335987471805574498", "15439362 3 18335985285319230232", "15927050 60 18340491174164078758", "16752209 62 17981599674172969208", "17492 54 18192453895611115614", "18785283 64 18335984177195938715", "20642791 178 18127418856575446017", "20691752 17 18187638094441824815", "21360443 120 18335143137222366508", "21796203 349 17691163385654182714", "25147074 1 18060128826960567797", "3027735 51 18125160690966106746", "3298306 158 18342177829269316649", "338550 245 18411134745035782224", "3411729 13 18341621387088167025", "3680242 22 18196375809983923363", "392239 28 18338248064029271019", "5265222 85 17978238475870474988", "6669772 16 18334860528121017194" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57807, 10, -2 }, { 1121, 10, -2 }, { 547, 10, -2 }, { 122, 10, -2 }, { 659, 10, -2 }, { 318, 10, -2 }, { -3, 10, -2 }, { -776, 10, -2 }, { 52, 10, -2 }, { -579, 10, -2 }, { 1, 10, -1 }, { -15, 10, -2 }, { -3, 10, -2 }, { -189, 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 { 1256412, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3174, 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, 181, 308, 216, 174, 58, 279, 113, 335, 287, 261, 354, 361, 74, 146, 353, 271, 259, 246, 203, 301, 297, 262, 292, 11, 171, 289, 83, 378, 27, 226, 256, 209, 2, 348, 283, 206, 51, 352, 291, 230, 116, 366, 342, 91, 368, 225, 120, 305, 50, 337, 142, 238, 358, 316, 160, 217, 349, 264, 371, 163, 165, 76, 48, 200, 34, 310, 370, 236, 332, 155, 188, 277, 192, 108, 70, 231, 173, 150, 306, 20, 190, 367, 270, 158, 330, 247, 131, 374, 210, 151, 275, 194, 143, 37, 314, 138, 344, 341, 219, 267, 129, 164, 318, 350, 24, 339, 249, 145, 340, 87, 311, 365, 67, 104, 96, 338, 254, 313, 133, 252, 196, 295, 299, 224, 260, 106, 281, 333, 189, 184, 218, 84, 109, 45, 86, 329, 147, 162, 222, 59, 66, 135, 312, 191, 215, 325, 78, 326, 375, 153, 159, 79, 220, 42, 140, 324, 204, 97, 268, 62, 253, 212, 71, 73, 343, 280, 233, 293, 77, 111, 40, 28, 90, 57, 180, 323, 139, 152, 13, 167, 355, 198, 80, 282, 154, 110, 296, 31, 16, 227, 263, 179, 331, 95, 99, 126, 334, 377, 82, 52, 122, 144, 248, 359, 345, 228, 125, 141, 25, 273, 265, 123, 307, 98, 38, 124, 185, 5, 134, 183, 182, 258, 119, 229, 81, 376, 53, 242, 304, 357, 244, 243, 266, 88, 245, 320, 41, 55, 92, 360, 15, 309, 149, 22, 362, 166, 17, 269, 49, 72, 251, 112, 56, 363, 328, 221, 19, 94, 187, 300, 276, 10, 14, 207, 201, 33, 239, 205, 250, 286, 118, 235, 43, 61, 356, 127, 237, 284, 32, 336, 136, 128, 294, 30, 107, 85, 115, 302, 369, 101, 8, 26, 288, 351, 100, 178, 47, 272, 114, 148, 103, 130, 317, 161, 156, 21, 298, 35, 322, 172, 23, 132, 102, 208, 89, 257, 68, 29, 255, 4, 278, 18, 232, 93, 36, 202, 169, 64, 214, 186, 321, 175, 211, 137, 303, 65, 199, 63, 12, 241, 240, 46, 7, 193, 373, 3, 234, 157, 274, 319, 6, 44, 177, 168, 195, 170, 9, 105, 327, 213, 197, 75, 60, 347, 372, 54, 121, 285, 346, 315, 39, 223, 364, 69, 117, 290, 176 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.08", "10 -0.15", "11 -0.15", "12 0.04", "13 0.23", "14 -0.18", "15 0.33", "16 -0.15", "17 -0.15", "18 0.09", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.11", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.63", "29 0.28", "3 -0.43", "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 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 -0.57", "6 -0.14", "7 0.42", "8 0.08", "9 0.03" } }, { 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 { 7, 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 2 acceptor", "1 4 acceptor", "1 5 acceptor", "5 1 5 12 13 15 rings", "6 12 13 24 25 26 27 rings", "6 6 10 11 18 19 20 rings", "6 8 9 16 17 22 23 rings" } } }, count { heavy-atom 29, 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 } } }