PC-Compounds ::= { { id { id cid 22319801 }, 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 same, 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 { { -5176, 10, -4 }, { 30556, 10, -4 }, { 48302, 10, -4 }, { 51373, 10, -4 }, { -8012, 10, -4 }, { -67019, 10, -4 }, { 8906, 10, -4 }, { 16197, 10, -4 }, { 19571, 10, -4 }, { 29765, 10, -4 }, { 11351, 10, -4 }, { 44044, 10, -4 }, { 25935, 10, -4 }, { 45783, 10, -4 }, { 3233, 10, -3 }, { 41032, 10, -4 }, { -12395, 10, -4 }, { -26788, 10, -4 }, { -36043, 10, -4 }, { -31054, 10, -4 }, { -49563, 10, -4 }, { -44575, 10, -4 }, { -53829, 10, -4 }, { -7069, 10, -3 }, { 12109, 10, -4 }, { 2535, 10, -3 }, { 9749, 10, -4 }, { 23172, 10, -4 }, { 10266, 10, -4 }, { 25959, 10, -4 }, { 5191, 10, -4 }, { 7671, 10, -4 }, { 50922, 10, -4 }, { 31662, 10, -4 }, { 26222, 10, -4 }, { 29123, 10, -4 }, { 4438, 10, -3 }, { 2172, 10, -3 }, { 57778, 10, -4 }, { -32923, 10, -4 }, { -24193, 10, -4 }, { -56727, 10, -4 }, { -47206, 10, -4 }, { -66115, 10, -4 }, { -68555, 10, -4 }, { -81533, 10, -4 } }, y { { -2548, 10, -4 }, { 28273, 10, -4 }, { 20854, 10, -4 }, { -5074, 10, -4 }, { -12726, 10, -4 }, { 4994, 10, -4 }, { -5012, 10, -4 }, { 6079, 10, -4 }, { 18264, 10, -4 }, { 15905, 10, -4 }, { -191, 10, -2 }, { 12122, 10, -4 }, { -23884, 10, -4 }, { -2277, 10, -4 }, { -22459, 10, -4 }, { -13067, 10, -4 }, { -6958, 10, -4 }, { -3817, 10, -4 }, { -7492, 10, -4 }, { 2813, 10, -4 }, { -4537, 10, -4 }, { 5767, 10, -4 }, { 2093, 10, -4 }, { 11786, 10, -4 }, { -4816, 10, -4 }, { 2492, 10, -4 }, { 9523, 10, -4 }, { 26354, 10, -4 }, { 22148, 10, -4 }, { 8564, 10, -4 }, { -26309, 10, -4 }, { -196, 10, -2 }, { 13665, 10, -4 }, { -18767, 10, -4 }, { -34492, 10, -4 }, { -29725, 10, -4 }, { -12658, 10, -4 }, { 30138, 10, -4 }, { 19242, 10, -4 }, { -12661, 10, -4 }, { 5859, 10, -4 }, { -7419, 10, -4 }, { 10936, 10, -4 }, { 21722, 10, -4 }, { 5726, 10, -4 }, { 13275, 10, -4 } }, z { { -4686, 10, -4 }, { 15454, 10, -4 }, { -6499, 10, -4 }, { -11435, 10, -4 }, { 15766, 10, -4 }, { -1088, 10, -4 }, { -4074, 10, -4 }, { -11816, 10, -4 }, { -3128, 10, -4 }, { 8191, 10, -4 }, { -9682, 10, -4 }, { 3886, 10, -4 }, { -9332, 10, -4 }, { -843, 10, -4 }, { 4209, 10, -4 }, { 8196, 10, -4 }, { 5934, 10, -4 }, { 4078, 10, -4 }, { 13846, 10, -4 }, { -743, 10, -3 }, { 12108, 10, -4 }, { -9168, 10, -4 }, { 599, 10, -4 }, { -13087, 10, -4 }, { 6376, 10, -4 }, { -16543, 10, -4 }, { -20009, 10, -4 }, { -9617, 10, -4 }, { 1231, 10, -4 }, { 15345, 10, -4 }, { -4145, 10, -4 }, { -20015, 10, -4 }, { 12294, 10, -4 }, { -17112, 10, -4 }, { -12124, 10, -4 }, { 11653, 10, -4 }, { 18504, 10, -4 }, { 19064, 10, -4 }, { -7985, 10, -4 }, { 22882, 10, -4 }, { -15282, 10, -4 }, { 19752, 10, -4 }, { -18335, 10, -4 }, { -13648, 10, -4 }, { -21957, 10, -4 }, { -12769, 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 "015492B900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 708501, 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 18333737913759206674", "12011746 2 18410583868631114534", "12166972 35 16773801376825469608", "12236239 1 16845575296847665127", "12403259 415 18186807993385633499", "12838862 33 18272357703762782224", "13402501 40 18260266343330222293", "13533116 47 18411697651833731027", "13583140 156 18268995456506312803", "13617811 41 14764344934478413377", "13878862 14 18339622499822168060", "14170010 4 18411699867983932815", "14251764 38 18336267847218137349", "14528608 73 18059855094812924431", "15183329 4 17988641866446284241", "15799311 1 11314324819269356025", "17349148 13 16917358029889473514", "19377110 9 17417823846413355867", "20157964 124 18413387627270767071", "21033648 29 18114174280734768361", "21033650 10 15410355289890131779", "21344244 78 18126266559900232218", "21859007 373 17386554753573486205", "22289505 5 18408885109901308496", "23559900 14 17894640244414538087", "255183 451 17485940640153150286", "3411729 13 18260829341372101176", "474 4 17988646332594827202", "495365 180 18341326777631785170", "5104073 3 18261686908933873187", "59682541 52 18270669884340825853", "59755656 215 18335138665802630869", "8272917 22 18413673513305588734", "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 }, { 1964, 10, -2 }, { 32, 10, -2 }, { -16, 10, -2 }, { 434, 10, -2 }, { 167, 10, -2 }, { -369, 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 { 951001, 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 "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 54, 308, 362, 195, 167, 5, 332, 235, 87, 107, 132, 145, 203, 211, 97, 19, 267, 156, 111, 283, 29, 103, 118, 296, 190, 115, 89, 262, 101, 42, 375, 209, 337, 215, 12, 321, 73, 323, 102, 360, 197, 69, 369, 96, 137, 4, 199, 94, 242, 151, 241, 272, 20, 253, 271, 237, 48, 343, 196, 155, 236, 214, 150, 22, 285, 37, 311, 245, 34, 127, 139, 263, 33, 216, 17, 53, 84, 238, 191, 349, 186, 49, 294, 51, 274, 74, 88, 366, 116, 147, 208, 98, 380, 269, 67, 229, 153, 160, 330, 35, 392, 239, 302, 149, 265, 261, 319, 140, 363, 172, 187, 248, 327, 192, 165, 240, 351, 40, 52, 46, 307, 59, 109, 119, 292, 174, 65, 372, 45, 62, 257, 306, 99, 134, 179, 133, 270, 385, 316, 379, 220, 2, 361, 114, 144, 175, 246, 25, 376, 231, 370, 26, 106, 194, 252, 31, 92, 289, 183, 161, 138, 336, 71, 317, 374, 36, 314, 83, 122, 298, 260, 148, 350, 365, 287, 217, 256, 152, 368, 293, 95, 202, 60, 230, 255, 90, 24, 275, 297, 313, 353, 188, 157, 377, 300, 13, 68, 113, 299, 342, 39, 326, 264, 391, 279, 64, 348, 146, 121, 222, 135, 329, 108, 355, 312, 9, 184, 159, 359, 21, 126, 210, 354, 286, 204, 93, 259, 234, 249, 322, 41, 28, 130, 131, 387, 338, 201, 266, 223, 104, 81, 206, 284, 57, 227, 207, 344, 162, 328, 110, 303, 295, 258, 77, 23, 373, 226, 43, 221, 47, 212, 225, 325, 386, 10, 80, 180, 352, 7, 38, 117, 288, 228, 339, 66, 158, 200, 129, 3, 169, 82, 301, 324, 14, 124, 56, 63, 182, 273, 346, 243, 32, 171, 86, 345, 164, 143, 251, 384, 254, 331, 170, 100, 318, 120, 290, 61, 78, 125, 178, 205, 8, 72, 309, 16, 340, 18, 177, 141, 320, 27, 334, 364, 58, 233, 277, 304, 305, 168, 244, 142, 333, 291, 388, 75, 224, 30, 55, 112, 357, 11, 193, 166, 105, 310, 347, 85, 15, 378, 281, 44, 76, 247, 91, 70, 50, 123, 382, 163, 358, 185, 315, 189, 371, 181, 356, 341, 128, 282, 280, 367, 79, 176, 173, 250, 389, 136, 218, 6, 381, 335, 268, 154, 232, 198, 383, 390, 219, 276, 278, 213 } } } } }, 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 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 31 } } }