PC-Compounds ::= { { id { id cid 69766333 }, 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 }, element { o, o, o, o, o, o, 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, 1, 2, 2, 3, 3, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 24, 24, 24 }, aid2 { 7, 17, 10, 38, 12, 39, 14, 17, 23, 24, 8, 11, 25, 9, 26, 27, 10, 28, 29, 12, 30, 13, 31, 32, 14, 33, 15, 34, 35, 16, 16, 36, 37, 18, 19, 20, 21, 40, 22, 41, 23, 42, 23, 43, 44, 45, 46 }, order { single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 1, top 8, bottom 11, below 25, parity any, type tetrahedral }, tetrahedral { center 10, above 2, top 9, bottom 12, below 30, parity any, type tetrahedral }, tetrahedral { center 12, above 3, top 10, bottom 14, below 33, parity any, type tetrahedral }, planar { left 15, ltop 13, lbottom 36, right 16, rtop 14, rbottom 37, 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 }, conformers { { x { { -5177, 10, -4 }, { 30572, 10, -4 }, { 48311, 10, -4 }, { 51369, 10, -4 }, { -8018, 10, -4 }, { -67023, 10, -4 }, { 8903, 10, -4 }, { 16198, 10, -4 }, { 19579, 10, -4 }, { 29773, 10, -4 }, { 11342, 10, -4 }, { 44051, 10, -4 }, { 25923, 10, -4 }, { 45782, 10, -4 }, { 32321, 10, -4 }, { 41027, 10, -4 }, { -12397, 10, -4 }, { -26787, 10, -4 }, { -36045, 10, -4 }, { -31051, 10, -4 }, { -49565, 10, -4 }, { -44571, 10, -4 }, { -53828, 10, -4 }, { -70689, 10, -4 }, { 12106, 10, -4 }, { 25349, 10, -4 }, { 9751, 10, -4 }, { 23183, 10, -4 }, { 10276, 10, -4 }, { 25965, 10, -4 }, { 766, 10, -3 }, { 518, 10, -3 }, { 5093, 10, -3 }, { 31651, 10, -4 }, { 26206, 10, -4 }, { 29112, 10, -4 }, { 44377, 10, -4 }, { 21737, 10, -4 }, { 57785, 10, -4 }, { -32928, 10, -4 }, { -24188, 10, -4 }, { -56732, 10, -4 }, { -472, 10, -2 }, { -81534, 10, -4 }, { -68542, 10, -4 }, { -66121, 10, -4 } }, y { { -2529, 10, -4 }, { 28265, 10, -4 }, { 2085, 10, -3 }, { -5077, 10, -4 }, { -12777, 10, -4 }, { 4983, 10, -4 }, { -4999, 10, -4 }, { 6092, 10, -4 }, { 18271, 10, -4 }, { 15902, 10, -4 }, { -19086, 10, -4 }, { 12114, 10, -4 }, { -23876, 10, -4 }, { -2283, 10, -4 }, { -22461, 10, -4 }, { -13076, 10, -4 }, { -6974, 10, -4 }, { -3813, 10, -4 }, { -7509, 10, -4 }, { 284, 10, -3 }, { -4553, 10, -4 }, { 5796, 10, -4 }, { 2099, 10, -4 }, { 11801, 10, -4 }, { -4809, 10, -4 }, { 2503, 10, -4 }, { 9543, 10, -4 }, { 26362, 10, -4 }, { 22156, 10, -4 }, { 8558, 10, -4 }, { -19579, 10, -4 }, { -26298, 10, -4 }, { 1365, 10, -3 }, { -18757, 10, -4 }, { -34482, 10, -4 }, { -29731, 10, -4 }, { -12674, 10, -4 }, { 30133, 10, -4 }, { 19234, 10, -4 }, { -12699, 10, -4 }, { 59, 10, -2 }, { -7456, 10, -4 }, { 10979, 10, -4 }, { 13281, 10, -4 }, { 5762, 10, -4 }, { 21742, 10, -4 } }, z { { -4681, 10, -4 }, { 15471, 10, -4 }, { -649, 10, -3 }, { -1144, 10, -3 }, { 15735, 10, -4 }, { -109, 10, -3 }, { -4072, 10, -4 }, { -1181, 10, -3 }, { -3116, 10, -4 }, { 8201, 10, -4 }, { -9688, 10, -4 }, { 3892, 10, -4 }, { -9343, 10, -4 }, { -845, 10, -4 }, { 4198, 10, -4 }, { 8189, 10, -4 }, { 5923, 10, -4 }, { 4078, 10, -4 }, { 13836, 10, -4 }, { -7416, 10, -4 }, { 12098, 10, -4 }, { -9154, 10, -4 }, { 602, 10, -4 }, { -13077, 10, -4 }, { 6378, 10, -4 }, { -16539, 10, -4 }, { -20001, 10, -4 }, { -9601, 10, -4 }, { 1246, 10, -4 }, { 15351, 10, -4 }, { -20021, 10, -4 }, { -4155, 10, -4 }, { 12299, 10, -4 }, { -17121, 10, -4 }, { -12141, 10, -4 }, { 11639, 10, -4 }, { 18497, 10, -4 }, { 19081, 10, -4 }, { -7979, 10, -4 }, { 22861, 10, -4 }, { -15263, 10, -4 }, { 19732, 10, -4 }, { -18312, 10, -4 }, { -12765, 10, -4 }, { -21959, 10, -4 }, { -1361, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "04288CBD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 708472, 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 { 4061, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "11045977 3 18333737913738101154", "12011746 2 18410583868625839782", "12166972 35 16773801376820194856", "12236239 1 16845575296842390375", "12403259 415 18186807993385633499", "12838862 33 18272357703762782224", "13402501 40 18260266343319666293", "13533116 47 18411697651833731027", "13583140 156 18268995456501038051", "13617811 41 14836401437599968265", "13878862 14 18339622499832711060", "14170010 4 18411699867983932815", "14251764 38 18336267847218137349", "14528608 73 18059855094812924431", "15183329 4 18131350770465269497", "15799311 1 11314323719757728233", "17349148 13 16917076554912762858", "19377110 9 17418105317100367467", "20157964 124 18413387627276041823", "21033648 29 18114174280734768361", "21033650 10 15410355289890131779", "21344244 78 18126266559894957466", "21859007 373 17386554753573486213", "22289505 5 18408885109901308496", "23559900 14 17894640244398700847", "255183 451 17485940640147875534", "3411729 13 18260829341372101176", "474 4 17988646332589552450", "495365 180 18341326777631785170", "5104073 3 18261686908933866699", "59682541 52 18270669884346107125", "59755656 215 18335138665802630869", "8272917 22 18413954988282299382", "9995097 60 18260268555591612559" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45869, 10, -2 }, { 1501, 10, -2 }, { 228, 10, -2 }, { 136, 10, -2 }, { 1963, 10, -2 }, { 32, 10, -2 }, { -16, 10, -2 }, { 434, 10, -2 }, { 166, 10, -2 }, { -368, 10, -2 }, { -19, 10, -2 }, { 37, 10, -2 }, { 0, 10, 0 }, { 157, 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 { 950974, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2585, 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, 58, 233, 354, 154, 329, 179, 381, 286, 75, 348, 384, 272, 139, 314, 247, 218, 35, 128, 120, 262, 167, 375, 56, 316, 383, 349, 363, 18, 287, 222, 334, 115, 102, 290, 378, 386, 220, 122, 39, 264, 299, 268, 275, 51, 108, 401, 44, 121, 66, 34, 71, 181, 346, 141, 337, 3, 81, 199, 229, 330, 291, 195, 74, 197, 69, 223, 160, 92, 10, 131, 47, 311, 45, 166, 201, 407, 385, 410, 301, 171, 127, 168, 15, 360, 84, 30, 22, 111, 328, 306, 60, 359, 194, 234, 87, 373, 402, 392, 136, 132, 86, 161, 89, 382, 249, 240, 406, 106, 184, 50, 276, 293, 2, 271, 313, 28, 135, 283, 231, 256, 185, 341, 242, 114, 365, 29, 353, 395, 116, 54, 258, 369, 153, 307, 246, 155, 200, 24, 152, 371, 38, 288, 83, 90, 207, 208, 213, 270, 391, 73, 32, 130, 165, 67, 308, 230, 189, 216, 46, 95, 250, 284, 143, 253, 25, 295, 125, 205, 52, 388, 362, 400, 68, 279, 310, 173, 331, 241, 183, 282, 236, 11, 259, 55, 140, 100, 294, 40, 325, 43, 182, 172, 63, 112, 355, 4, 263, 227, 61, 107, 215, 327, 245, 351, 372, 285, 323, 7, 398, 244, 48, 304, 196, 91, 109, 387, 368, 217, 19, 148, 350, 9, 104, 170, 62, 204, 344, 356, 237, 396, 322, 298, 14, 164, 156, 399, 239, 72, 76, 364, 203, 31, 177, 336, 17, 64, 379, 296, 394, 142, 221, 326, 103, 358, 186, 175, 65, 126, 211, 390, 8, 357, 408, 144, 280, 192, 340, 269, 53, 178, 343, 190, 124, 26, 273, 176, 297, 345, 138, 265, 366, 224, 163, 188, 16, 97, 149, 376, 59, 317, 277, 367, 117, 260, 123, 374, 159, 257, 393, 49, 352, 309, 80, 33, 21, 88, 320, 27, 254, 174, 389, 82, 377, 361, 146, 193, 335, 105, 319, 94, 12, 347, 212, 226, 255, 251, 118, 312, 134, 113, 380, 36, 302, 101, 180, 206, 70, 77, 409, 79, 333, 342, 219, 93, 370, 232, 243, 274, 191, 338, 110, 248, 162, 318, 235, 5, 169, 78, 267, 315, 13, 303, 202, 404, 42, 23, 278, 119, 85, 129, 321, 20, 157, 187, 158, 281, 300, 210, 133, 266, 261, 98, 289, 405, 151, 41, 324, 305, 145, 147, 252, 292, 137, 209, 96, 339, 150, 6, 99, 397, 57, 198, 403, 225, 238, 37, 214, 228, 332 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.43", "10 0.28", "12 0.34", "13 0.14", "14 0.49", "15 -0.29", "16 -0.14", "17 0.63", "18 0.09", "19 -0.15", "2 -0.68", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.08", "24 0.28", "3 -0.68", "36 0.15", "37 0.15", "38 0.4", "39 0.4", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 -0.57", "6 -0.36", "7 0.28" } }, { 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 { 54, 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 { "8", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "6 18 19 20 21 22 23 rings" } } }, count { heavy-atom 24, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 31 } } }