PC-Compounds ::= { { id { id cid 53527296 }, 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, n, n, 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, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 19, 20, 21, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 10, 11, 20, 24, 6, 9, 11, 10, 14, 32, 7, 10, 25, 8, 26, 27, 9, 28, 29, 30, 31, 12, 13, 15, 16, 19, 20, 33, 34, 18, 35, 17, 36, 18, 21, 37, 38, 39, 40, 22, 41, 42, 43, 23, 44, 24, 45, 46 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 4, top 7, bottom 10, below 25, 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 }, conformers { { x { { -13652, 10, -4 }, { 2118, 10, -4 }, { -45271, 10, -4 }, { 6281, 10, -4 }, { -29381, 10, -4 }, { -6573, 10, -4 }, { -4553, 10, -4 }, { 61, 10, -2 }, { 15088, 10, -4 }, { -16694, 10, -4 }, { 9641, 10, -4 }, { 23339, 10, -4 }, { 26527, 10, -4 }, { -40955, 10, -4 }, { 33245, 10, -4 }, { 39618, 10, -4 }, { 49522, 10, -4 }, { 46335, 10, -4 }, { 16116, 10, -4 }, { -43241, 10, -4 }, { 63522, 10, -4 }, { -43757, 10, -4 }, { -46269, 10, -4 }, { -47106, 10, -4 }, { -9204, 10, -4 }, { -601, 10, -4 }, { -13679, 10, -4 }, { 1461, 10, -4 }, { 11536, 10, -4 }, { 22874, 10, -4 }, { 19807, 10, -4 }, { -3077, 10, -3 }, { -39689, 10, -4 }, { -4963, 10, -3 }, { 3088, 10, -3 }, { 42154, 10, -4 }, { 53957, 10, -4 }, { 7685, 10, -4 }, { 12484, 10, -4 }, { 20042, 10, -4 }, { 64845, 10, -4 }, { 65955, 10, -4 }, { 7073, 10, -3 }, { -42481, 10, -4 }, { -47333, 10, -4 }, { -48862, 10, -4 } }, y { { 9998, 10, -4 }, { -7379, 10, -4 }, { -998, 10, -3 }, { 13428, 10, -4 }, { 13282, 10, -4 }, { 19463, 10, -4 }, { 34383, 10, -4 }, { 3482, 10, -3 }, { 23037, 10, -4 }, { 13669, 10, -4 }, { 583, 10, -4 }, { -3916, 10, -4 }, { -10387, 10, -4 }, { 8351, 10, -4 }, { -1627, 10, -4 }, { -14569, 10, -4 }, { -12283, 10, -4 }, { -5812, 10, -4 }, { -12952, 10, -4 }, { -6285, 10, -4 }, { -16751, 10, -4 }, { -17242, 10, -4 }, { -28386, 10, -4 }, { -23443, 10, -4 }, { 1719, 10, -3 }, { 39087, 10, -4 }, { 39671, 10, -4 }, { 33307, 10, -4 }, { 44304, 10, -4 }, { 2595, 10, -3 }, { 18644, 10, -4 }, { 1654, 10, -3 }, { 10216, 10, -4 }, { 14054, 10, -4 }, { 3404, 10, -4 }, { -19626, 10, -4 }, { -3987, 10, -4 }, { -18506, 10, -4 }, { -353, 10, -3 }, { -18949, 10, -4 }, { -27071, 10, -4 }, { -16219, 10, -4 }, { -10387, 10, -4 }, { -17224, 10, -4 }, { -38726, 10, -4 }, { -27957, 10, -4 } }, z { { -14417, 10, -4 }, { 12687, 10, -4 }, { 10687, 10, -4 }, { 308, 10, -3 }, { 2429, 10, -4 }, { 6326, 10, -4 }, { 395, 10, -3 }, { -6982, 10, -4 }, { -3552, 10, -4 }, { -3098, 10, -4 }, { 712, 10, -3 }, { 4341, 10, -4 }, { -76, 10, -2 }, { -4682, 10, -4 }, { 13892, 10, -4 }, { -9985, 10, -4 }, { -433, 10, -4 }, { 11507, 10, -4 }, { -18002, 10, -4 }, { -2231, 10, -4 }, { -297, 10, -3 }, { -1053, 10, -3 }, { -2174, 10, -4 }, { 10637, 10, -4 }, { 16714, 10, -4 }, { 13036, 10, -4 }, { 1039, 10, -4 }, { -168, 10, -2 }, { -7242, 10, -4 }, { 3582, 10, -4 }, { -12378, 10, -4 }, { 11951, 10, -4 }, { -15401, 10, -4 }, { -1208, 10, -4 }, { 23234, 10, -4 }, { -19273, 10, -4 }, { 19036, 10, -4 }, { -13761, 10, -4 }, { -22221, 10, -4 }, { -26288, 10, -4 }, { 428, 10, -4 }, { -13636, 10, -4 }, { 2277, 10, -4 }, { -21261, 10, -4 }, { -5118, 10, -4 }, { 20292, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0330C30000000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 524745, 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 { 35522, 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 { "12363563 72 18408610274896558419", "12422481 6 17632857512436052678", "12553582 1 18334569102063725977", "12596599 1 18341059544888038369", "12633257 1 18270408295126453535", "13009979 54 18201450194012305353", "13103583 49 16128378198708574467", "13533116 47 18052820536432693379", "13544653 18 17989201542853618321", "13690498 29 18186238438030967727", "13740256 8 18411138034774827232", "13911882 115 17846503578454134934", "14787075 74 18113900476938685912", "14955137 171 18202561804510271008", "15537594 2 18113904806255314251", "17138139 8 17748821947240042634", "17349148 13 17531534166120342642", "17492 89 18194964282695318927", "1813 80 18412550924475438693", "193927 3 18408888473008472419", "20403669 9 18410855495226911167", "21344244 246 18043823189479560628", "21796203 349 18052007927665183867", "221490 88 18262519316065501321", "23379529 103 18339647840340327439", "23402539 116 18335983060894825342", "23557571 272 18198058084475999836", "23559900 14 18337942506965124793", "238078 22 18335419019814229489", "2838139 119 14273740629529205502", "329604 57 18334863848004279406", "4280585 95 18334849502697407496", "5486654 36 18335431170867339545", "6669772 16 17906743857835470972", "7495541 125 18272366456684221530", "9709674 26 18116994601696560219" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46634, 10, -2 }, { 119, 10, -1 }, { 354, 10, -2 }, { 131, 10, -2 }, { 7, 10, -1 }, { 254, 10, -2 }, { -8, 10, -2 }, { -1228, 10, -2 }, { 59, 10, -2 }, { -211, 10, -2 }, { -38, 10, -2 }, { 28, 10, -2 }, { -37, 10, -2 }, { 68, 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 { 999177, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2604, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 141, 201, 100, 74, 331, 316, 283, 353, 391, 394, 366, 235, 68, 254, 255, 34, 401, 234, 48, 228, 109, 189, 93, 311, 161, 379, 365, 102, 302, 12, 232, 202, 268, 294, 306, 129, 121, 264, 354, 207, 276, 414, 284, 327, 223, 59, 325, 333, 261, 396, 357, 206, 95, 133, 392, 135, 408, 158, 361, 8, 307, 415, 424, 193, 256, 166, 226, 114, 115, 66, 381, 347, 212, 296, 384, 300, 349, 172, 110, 398, 118, 280, 247, 153, 310, 190, 19, 286, 11, 46, 341, 9, 380, 209, 243, 251, 413, 257, 185, 324, 386, 387, 332, 338, 312, 39, 375, 194, 377, 218, 188, 403, 397, 169, 285, 10, 252, 410, 352, 154, 130, 186, 57, 171, 317, 308, 73, 260, 233, 314, 250, 340, 318, 29, 222, 60, 282, 107, 168, 210, 224, 245, 270, 290, 289, 44, 157, 278, 313, 395, 149, 301, 123, 249, 146, 119, 165, 162, 393, 4, 62, 342, 122, 148, 204, 113, 187, 92, 344, 239, 371, 120, 374, 292, 61, 219, 191, 35, 346, 241, 127, 28, 291, 281, 173, 128, 293, 81, 334, 227, 368, 175, 400, 198, 97, 160, 87, 345, 356, 304, 370, 22, 266, 196, 42, 105, 418, 373, 405, 216, 360, 45, 33, 421, 112, 303, 15, 77, 258, 412, 103, 170, 90, 23, 94, 176, 78, 419, 43, 399, 273, 98, 180, 253, 54, 230, 298, 262, 309, 275, 279, 305, 225, 69, 200, 104, 7, 76, 21, 364, 36, 32, 143, 420, 299, 125, 367, 237, 383, 75, 5, 320, 244, 177, 49, 111, 64, 388, 136, 350, 108, 322, 378, 140, 427, 65, 362, 343, 37, 269, 40, 17, 288, 67, 174, 416, 321, 16, 145, 137, 70, 179, 199, 6, 96, 319, 53, 363, 248, 71, 85, 106, 116, 126, 51, 181, 152, 213, 423, 24, 390, 156, 246, 55, 297, 2, 183, 50, 355, 144, 26, 336, 358, 406, 287, 25, 14, 167, 58, 315, 323, 31, 150, 348, 208, 131, 329, 86, 82, 372, 242, 41, 99, 404, 38, 134, 215, 79, 274, 417, 138, 88, 192, 164, 259, 147, 195, 56, 132, 263, 339, 238, 52, 351, 217, 163, 272, 389, 27, 337, 220, 335, 271, 182, 221, 231, 359, 402, 89, 214, 80, 47, 277, 72, 267, 151, 236, 422, 197, 155, 20, 101, 139, 376, 203, 425, 211, 382, 369, 13, 30, 240, 91, 1, 18, 328, 326, 117, 83, 411, 142, 124, 295, 385, 205, 159, 184, 178, 330, 426, 409, 84, 265, 63, 407, 229 } } } } }, 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 -0.57", "10 0.57", "11 0.54", "12 0.09", "13 -0.14", "14 0.48", "15 -0.15", "16 -0.15", "17 -0.14", "18 -0.15", "19 0.14", "2 -0.57", "20 -0.04", "21 0.14", "22 -0.15", "23 -0.15", "24 -0.01", "3 -0.28", "32 0.37", "35 0.15", "36 0.15", "37 0.15", "4 -0.66", "44 0.15", "45 0.15", "46 0.15", "5 -0.73", "6 0.36", "9 0.3" } }, { 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "5 3 20 22 23 24 rings", "5 4 6 7 8 9 rings", "6 12 13 15 16 17 18 rings" } } }, count { heavy-atom 24, 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 6 } } }