PC-Compound ::= { id { id cid 373745 }, 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 }, element { s, s, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16 }, aid2 { 7, 9, 8, 10, 11, 33, 12, 34, 7, 11, 17, 18, 8, 12, 19, 20, 21, 22, 23, 24, 10, 13, 14, 25, 26, 27, 28, 15, 29, 16, 30, 16, 31, 32 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, 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 }, conformers { { x { { -13798, 10, -4 }, { 19779, 10, -4 }, { -47292, 10, -4 }, { 41603, 10, -4 }, { -31713, 10, -4 }, { 31058, 10, -4 }, { -23182, 10, -4 }, { 22044, 10, -4 }, { -4894, 10, -4 }, { 9049, 10, -4 }, { -39655, 10, -4 }, { 33035, 10, -4 }, { -12566, 10, -4 }, { 1528, 10, -3 }, { -6334, 10, -4 }, { 7587, 10, -4 }, { -38691, 10, -4 }, { -25441, 10, -4 }, { 40869, 10, -4 }, { 26798, 10, -4 }, { -16136, 10, -4 }, { -29652, 10, -4 }, { 26456, 10, -4 }, { 12262, 10, -4 }, { -46499, 10, -4 }, { -3297, 10, -3 }, { 23536, 10, -4 }, { 37725, 10, -4 }, { -23434, 10, -4 }, { 26115, 10, -4 }, { -1232, 10, -3 }, { 12436, 10, -4 }, { -52237, 10, -4 }, { 37227, 10, -4 } }, y { { -3049, 10, -4 }, { -4893, 10, -4 }, { 32889, 10, -4 }, { 39027, 10, -4 }, { 15852, 10, -4 }, { 18531, 10, -4 }, { 4196, 10, -4 }, { 7088, 10, -4 }, { -16163, 10, -4 }, { -1696, 10, -3 }, { 22019, 10, -4 }, { 28687, 10, -4 }, { -25961, 10, -4 }, { -27498, 10, -4 }, { -36498, 10, -4 }, { -37267, 10, -4 }, { 12584, 10, -4 }, { 23616, 10, -4 }, { 14752, 10, -4 }, { 23618, 10, -4 }, { 7605, 10, -4 }, { -3408, 10, -4 }, { 1971, 10, -4 }, { 10972, 10, -4 }, { 14696, 10, -4 }, { 25791, 10, -4 }, { 33145, 10, -4 }, { 24052, 10, -4 }, { -25737, 10, -4 }, { -28316, 10, -4 }, { -44124, 10, -4 }, { -45476, 10, -4 }, { 36617, 10, -4 }, { 43295, 10, -4 } }, z { { 13171, 10, -4 }, { 12288, 10, -4 }, { -2136, 10, -4 }, { -3201, 10, -4 }, { 4269, 10, -4 }, { 3337, 10, -4 }, { -581, 10, -4 }, { -1127, 10, -4 }, { 4868, 10, -4 }, { 4487, 10, -4 }, { -7174, 10, -4 }, { -7845, 10, -4 }, { -1472, 10, -4 }, { -22, 10, -2 }, { -816, 10, -3 }, { -8523, 10, -4 }, { 12087, 10, -4 }, { 8841, 10, -4 }, { 6493, 10, -4 }, { 12083, 10, -4 }, { -8244, 10, -4 }, { -5064, 10, -4 }, { -9749, 10, -4 }, { -4152, 10, -4 }, { -11572, 10, -4 }, { -14979, 10, -4 }, { -10962, 10, -4 }, { -16578, 10, -4 }, { -1252, 10, -4 }, { -2628, 10, -4 }, { -13056, 10, -4 }, { -13725, 10, -4 }, { -9633, 10, -4 }, { 4361, 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 "0005B3F100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 318972, 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 { 25372, 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 { "10871710 139 17758402155013392524", "10937287 8 18411417340709300549", "12173636 292 18196083563318515212", "12788726 201 17977370960868449467", "13134695 92 17758958121497937071", "14123255 52 18409167735570993588", "14142880 1 17898278665597615949", "14250199 8 18051974719389552825", "14508225 48 17118320443022537142", "15210252 30 17178580870226879524", "16988056 13 17760359998617987381", "17134986 127 18411142411452061910", "18785283 64 18266470801915408915", "20621476 13 18191299377963425869", "21524375 3 18335697282091859178", "21860390 5 17979066081560431077", "22289505 5 17399511226474778797", "23558518 356 18337375085639960419", "474 4 18266733572420496985", "5939293 188 18047185259112107618" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 32523, 10, -2 }, { 68, 10, -1 }, { 602, 10, -2 }, { 108, 10, -2 }, { 399, 10, -2 }, { 1, 10, -2 }, { 2, 10, -1 }, { -1252, 10, -2 }, { -111, 10, -2 }, { -214, 10, -2 }, { -243, 10, -2 }, { -6, 10, -2 }, { 19, 10, -2 }, { -19, 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 { 612419, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2024, 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, 165, 158, 301, 234, 8, 350, 88, 331, 102, 42, 225, 330, 45, 90, 3, 123, 183, 242, 11, 2, 55, 321, 53, 196, 317, 202, 187, 10, 269, 237, 268, 77, 218, 15, 13, 22, 347, 327, 112, 222, 12, 7, 307, 49, 41, 69, 118, 220, 369, 256, 228, 151, 376, 199, 50, 212, 262, 197, 29, 75, 79, 217, 135, 172, 33, 224, 208, 378, 17, 344, 343, 120, 27, 164, 30, 108, 117, 310, 336, 24, 278, 346, 95, 341, 35, 168, 73, 287, 61, 226, 315, 9, 161, 240, 235, 92, 205, 297, 264, 177, 189, 288, 5, 154, 362, 130, 342, 178, 303, 87, 97, 358, 48, 338, 93, 21, 248, 302, 191, 230, 333, 173, 214, 139, 244, 121, 255, 209, 133, 356, 319, 39, 104, 276, 216, 213, 186, 219, 357, 260, 72, 68, 207, 140, 175, 241, 136, 60, 127, 368, 361, 157, 204, 129, 71, 174, 134, 148, 349, 51, 295, 200, 371, 52, 366, 252, 375, 26, 63, 254, 265, 195, 57, 179, 201, 155, 159, 74, 289, 272, 147, 249, 340, 43, 141, 298, 304, 166, 36, 320, 233, 284, 353, 312, 211, 153, 190, 180, 105, 171, 246, 294, 143, 351, 339, 149, 329, 18, 291, 271, 6, 309, 223, 253, 188, 150, 98, 247, 115, 299, 107, 280, 379, 313, 66, 352, 54, 300, 273, 101, 185, 125, 81, 293, 113, 275, 145, 181, 14, 337, 243, 163, 261, 142, 283, 100, 59, 103, 231, 286, 86, 64, 184, 372, 318, 279, 110, 355, 323, 198, 259, 122, 363, 221, 91, 106, 82, 314, 16, 373, 182, 144, 306, 132, 83, 316, 192, 38, 194, 25, 28, 46, 62, 250, 290, 156, 277, 236, 203, 37, 99, 365, 124, 282, 126, 305, 131, 210, 114, 56, 382, 381, 70, 4, 146, 152, 227, 364, 367, 270, 328, 94, 67, 116, 111, 85, 65, 334, 374, 20, 31, 345, 354, 19, 296, 232, 326, 89, 162, 285, 377, 206, 332, 322, 245, 47, 34, 360, 160, 78, 325, 308, 229, 170, 274, 215, 32, 239, 137, 167, 335, 128, 251, 292, 258, 176, 263, 96, 324, 23, 267, 238, 266, 311, 380, 44, 58, 76, 138, 281, 109, 193, 80, 257, 84, 370, 359, 40, 169, 119, 348 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "20", "1 -0.33", "10 0.1", "11 0.28", "12 0.28", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "2 -0.33", "29 0.15", "3 -0.68", "30 0.15", "31 0.15", "32 0.15", "33 0.4", "34 0.4", "4 -0.68", "7 0.23", "8 0.23", "9 0.1" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 8, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "5", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "6 9 10 13 14 15 16 rings" } } }, count { heavy-atom 16, 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 1 } }