PC-Compounds ::= { { id { id cid 43955019 }, 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 { s, f, o, o, o, o, o, n, n, 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, 1, 1, 2, 3, 3, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 23, 23, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30 }, aid2 { 4, 5, 10, 12, 31, 15, 24, 14, 22, 13, 14, 16, 22, 25, 44, 11, 15, 32, 14, 33, 34, 13, 17, 18, 19, 22, 35, 36, 20, 37, 21, 38, 23, 39, 21, 40, 41, 24, 42, 43, 26, 45, 46, 27, 28, 29, 47, 30, 48, 31, 49, 31, 50 }, order { double, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 10, above 1, top 11, bottom 15, below 32, 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 }, conformers { { x { { -17284, 10, -4 }, { 52563, 10, -4 }, { -43465, 10, -4 }, { -1507, 10, -3 }, { -18272, 10, -4 }, { -27716, 10, -4 }, { 5337, 10, -4 }, { -7674, 10, -4 }, { 22615, 10, -4 }, { -31669, 10, -4 }, { -29575, 10, -4 }, { -4037, 10, -4 }, { -306, 10, -4 }, { -21651, 10, -4 }, { -43527, 10, -4 }, { 9, 10, -3 }, { 3375, 10, -4 }, { 11433, 10, -4 }, { -54817, 10, -4 }, { 14752, 10, -4 }, { 18832, 10, -4 }, { 9321, 10, -4 }, { -62165, 10, -4 }, { -54841, 10, -4 }, { 33601, 10, -4 }, { 38658, 10, -4 }, { 4883, 10, -3 }, { 33187, 10, -4 }, { 5353, 10, -3 }, { 37888, 10, -4 }, { 48059, 10, -4 }, { -3343, 10, -3 }, { -24508, 10, -4 }, { -39284, 10, -4 }, { -6453, 10, -4 }, { 5238, 10, -4 }, { 63, 10, -3 }, { 14892, 10, -4 }, { -57441, 10, -4 }, { 20523, 10, -4 }, { 27749, 10, -4 }, { -71615, 10, -4 }, { -56271, 10, -4 }, { 24955, 10, -4 }, { 41557, 10, -4 }, { 30414, 10, -4 }, { 53154, 10, -4 }, { 25269, 10, -4 }, { 61438, 10, -4 }, { 33625, 10, -4 } }, y { { 12413, 10, -4 }, { 29274, 10, -4 }, { -2671, 10, -4 }, { 2848, 10, -4 }, { 26578, 10, -4 }, { -25805, 10, -4 }, { -20282, 10, -4 }, { -14586, 10, -4 }, { -25948, 10, -4 }, { 7956, 10, -4 }, { -4139, 10, -4 }, { 10171, 10, -4 }, { -2713, 10, -4 }, { -15678, 10, -4 }, { 7379, 10, -4 }, { -26653, 10, -4 }, { 21465, 10, -4 }, { -3872, 10, -4 }, { 1511, 10, -3 }, { 20038, 10, -4 }, { 7381, 10, -4 }, { -24043, 10, -4 }, { 9451, 10, -4 }, { -1339, 10, -4 }, { -23678, 10, -4 }, { -9559, 10, -4 }, { -6229, 10, -4 }, { 227, 10, -4 }, { 6887, 10, -4 }, { 13343, 10, -4 }, { 16674, 10, -4 }, { 16558, 10, -4 }, { -1027, 10, -4 }, { -8067, 10, -4 }, { -34916, 10, -4 }, { -30084, 10, -4 }, { 31442, 10, -4 }, { -13451, 10, -4 }, { 23751, 10, -4 }, { 28782, 10, -4 }, { 6231, 10, -4 }, { 12813, 10, -4 }, { -8681, 10, -4 }, { -28922, 10, -4 }, { -30751, 10, -4 }, { -26084, 10, -4 }, { -13757, 10, -4 }, { -2222, 10, -4 }, { 9487, 10, -4 }, { 20967, 10, -4 } }, z { { 2312, 10, -4 }, { 7397, 10, -4 }, { 11336, 10, -4 }, { 12986, 10, -4 }, { 5315, 10, -4 }, { -6722, 10, -4 }, { 15388, 10, -4 }, { -10223, 10, -4 }, { 913, 10, -4 }, { -7226, 10, -4 }, { -16286, 10, -4 }, { -9273, 10, -4 }, { -13503, 10, -4 }, { -10371, 10, -4 }, { 2187, 10, -4 }, { -7318, 10, -4 }, { -12965, 10, -4 }, { -21177, 10, -4 }, { 3577, 10, -4 }, { -20858, 10, -4 }, { -24889, 10, -4 }, { 4393, 10, -4 }, { 14269, 10, -4 }, { 18648, 10, -4 }, { 10026, 10, -4 }, { 9325, 10, -4 }, { 379, 10, -4 }, { 17623, 10, -4 }, { -268, 10, -4 }, { 16976, 10, -4 }, { 8031, 10, -4 }, { -13844, 10, -4 }, { -25514, 10, -4 }, { -19579, 10, -4 }, { -4322, 10, -4 }, { -16337, 10, -4 }, { -968, 10, -3 }, { -24949, 10, -4 }, { -2357, 10, -4 }, { -23716, 10, -4 }, { -30983, 10, -4 }, { 18281, 10, -4 }, { 26441, 10, -4 }, { -8511, 10, -4 }, { 7425, 10, -4 }, { 20238, 10, -4 }, { -6157, 10, -4 }, { 24648, 10, -4 }, { -7241, 10, -4 }, { 23428, 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 "029EB34B00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 768163, 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 { 50778, 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 { "10165383 225 18408326580170711880", "10674148 151 17989494026923713508", "11115154 58 17121945460231143471", "11578080 2 16342878645058522375", "12166972 35 14490473037470824458", "12422481 6 18260266309371306725", "12633257 1 18058997407287740946", "12788726 201 17060343972395184073", "13140716 1 18265904725305079709", "14341114 328 18060128843264743432", "144659 39 18201725076266801135", "14840074 17 18335137596276802189", "14955137 171 18113908143133426028", "15163728 17 16845576430487143735", "15183329 4 9367341548620516827", "15297060 5 18271249412936743826", "15840311 113 18342459201762878689", "17980427 23 18059008501125327445", "1813 80 16805605832763938612", "18785283 64 17168442552511063893", "21033648 29 18195789804978275617", "23559900 14 17970085352505821239", "3729539 64 9151167654331775393", "392239 28 18337379492107010082", "469060 322 17024009618734391350", "504579 68 10591468436382755761", "6287921 2 18409724024673496310" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59523, 10, -2 }, { 1185, 10, -2 }, { 298, 10, -2 }, { 212, 10, -2 }, { 496, 10, -2 }, { 77, 10, -2 }, { -47, 10, -2 }, { -445, 10, -2 }, { 756, 10, -2 }, { -189, 10, -2 }, { -6, 10, -2 }, { -12, 10, -2 }, { -37, 10, -2 }, { -53, 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 { 1285436, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3275, 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 { 2, 361, 207, 135, 186, 320, 269, 185, 386, 91, 375, 356, 25, 234, 398, 405, 195, 253, 53, 400, 114, 292, 340, 338, 313, 137, 391, 215, 88, 127, 188, 174, 389, 175, 179, 279, 216, 307, 231, 49, 257, 384, 60, 347, 61, 271, 283, 223, 360, 270, 367, 278, 1, 54, 399, 326, 244, 139, 383, 225, 358, 73, 218, 170, 255, 277, 295, 284, 345, 156, 26, 199, 72, 117, 99, 385, 402, 302, 346, 63, 209, 194, 323, 319, 348, 317, 44, 52, 171, 89, 149, 343, 312, 381, 105, 95, 187, 120, 84, 394, 126, 286, 265, 246, 357, 3, 353, 376, 6, 298, 226, 395, 341, 296, 351, 289, 263, 93, 339, 334, 82, 368, 388, 404, 66, 276, 342, 158, 69, 252, 133, 184, 300, 200, 359, 315, 180, 115, 247, 159, 362, 393, 205, 335, 138, 331, 37, 46, 196, 392, 229, 352, 268, 152, 303, 259, 119, 262, 213, 328, 267, 214, 372, 366, 21, 221, 288, 181, 327, 285, 242, 62, 140, 230, 390, 243, 81, 396, 32, 108, 98, 344, 202, 166, 192, 275, 151, 15, 4, 330, 403, 13, 157, 382, 58, 256, 121, 272, 147, 94, 30, 128, 260, 38, 141, 406, 162, 314, 401, 311, 104, 178, 90, 397, 169, 118, 378, 261, 134, 153, 41, 266, 318, 107, 85, 316, 287, 273, 371, 251, 219, 336, 322, 236, 217, 113, 306, 204, 168, 238, 160, 112, 210, 45, 280, 197, 387, 144, 245, 18, 250, 290, 377, 274, 8, 350, 129, 167, 9, 363, 48, 239, 379, 97, 329, 373, 305, 201, 281, 173, 29, 310, 68, 177, 131, 258, 78, 189, 249, 333, 101, 7, 198, 237, 132, 299, 374, 150, 122, 297, 102, 241, 10, 24, 148, 27, 291, 248, 364, 17, 51, 355, 111, 176, 125, 224, 136, 23, 74, 324, 349, 203, 206, 264, 370, 282, 228, 211, 40, 308, 235, 92, 36, 110, 50, 67, 22, 222, 146, 365, 124, 332, 155, 193, 79, 19, 325, 71, 190, 293, 57, 165, 227, 28, 34, 106, 232, 43, 164, 337, 212, 142, 5, 12, 369, 20, 87, 100, 154, 354, 172, 301, 309, 145, 83, 76, 321, 163, 35, 240, 16, 80, 161, 70, 39, 75, 304, 33, 191, 59, 11, 183, 123, 96, 31, 220, 208, 380, 233, 56, 130, 143, 103, 42, 254, 182, 64, 55, 65, 109, 77, 86, 116, 294, 47, 14 } } } } }, 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 1.2", "10 0.29", "11 0.06", "12 -0.01", "13 0.12", "14 0.57", "15 -0.04", "16 0.36", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.19", "20 -0.15", "21 -0.15", "22 0.57", "23 -0.15", "24 -0.01", "25 0.44", "26 -0.14", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.28", "30 -0.15", "31 0.19", "37 0.15", "38 0.15", "39 0.15", "4 -0.65", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.37", "47 0.15", "48 0.15", "49 0.15", "5 -0.65", "50 0.15", "6 -0.57", "7 -0.57", "8 -0.48", "9 -0.73" } }, { 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 { 66, 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 { "10", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 9 donor", "5 3 15 19 23 24 rings", "6 12 13 17 18 20 21 rings", "6 26 27 28 29 30 31 rings", "7 1 8 10 11 12 13 14 rings" } } }, count { heavy-atom 31, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }