PC-Compounds ::= { { id { id cid 5202479 }, 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, 51, 52, 53 }, element { f, 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, c, c, h, 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, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 16, 16, 17, 18, 19, 19, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 28, 29, 29, 30 }, aid2 { 18, 15, 27, 30, 20, 8, 15, 35, 14, 20, 40, 8, 9, 31, 32, 33, 34, 18, 19, 12, 13, 21, 13, 16, 20, 17, 22, 36, 15, 23, 17, 37, 38, 24, 25, 39, 41, 42, 43, 44, 45, 46, 27, 47, 26, 48, 26, 49, 50, 28, 29, 51, 30, 52, 53 }, order { single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single } }, stereo { planar { left 14, ltop 6, lbottom 15, right 23, rtop 27, rbottom 47, 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, 47, 48, 49, 50, 51, 52, 53 }, conformers { { x { { 3385, 10, -4 }, { 2127, 10, -3 }, { 43583, 10, -4 }, { -6191, 10, -4 }, { 20797, 10, -4 }, { 1787, 10, -4 }, { 19154, 10, -4 }, { 24893, 10, -4 }, { 4068, 10, -4 }, { -45174, 10, -4 }, { -2207, 10, -3 }, { -47976, 10, -4 }, { -32072, 10, -4 }, { 15155, 10, -4 }, { 19312, 10, -4 }, { -24572, 10, -4 }, { -37674, 10, -4 }, { -2983, 10, -4 }, { -2478, 10, -4 }, { -8104, 10, -4 }, { -56033, 10, -4 }, { -61923, 10, -4 }, { 24971, 10, -4 }, { -16927, 10, -4 }, { -16422, 10, -4 }, { -23646, 10, -4 }, { 38908, 10, -4 }, { 49008, 10, -4 }, { 60892, 10, -4 }, { 5706, 10, -3 }, { 22715, 10, -4 }, { 23062, 10, -4 }, { 35837, 10, -4 }, { 21955, 10, -4 }, { 19713, 10, -4 }, { -29866, 10, -4 }, { -16932, 10, -4 }, { -39699, 10, -4 }, { 3058, 10, -4 }, { -609, 10, -4 }, { -52173, 10, -4 }, { -60848, 10, -4 }, { -6354, 10, -3 }, { -65864, 10, -4 }, { -62386, 10, -4 }, { -6846, 10, -3 }, { 22289, 10, -4 }, { -2255, 10, -3 }, { -21655, 10, -4 }, { -34503, 10, -4 }, { 48114, 10, -4 }, { 70988, 10, -4 }, { 62416, 10, -4 } }, y { { 20233, 10, -4 }, { -2491, 10, -4 }, { -1264, 10, -3 }, { 1513, 10, -4 }, { 8886, 10, -4 }, { -17087, 10, -4 }, { 33402, 10, -4 }, { 21716, 10, -4 }, { 33748, 10, -4 }, { -13256, 10, -4 }, { -13035, 10, -4 }, { -20885, 10, -4 }, { -9287, 10, -4 }, { -14609, 10, -4 }, { -2293, 10, -4 }, { -20574, 10, -4 }, { -24546, 10, -4 }, { 27036, 10, -4 }, { 40793, 10, -4 }, { -8824, 10, -4 }, { -9232, 10, -4 }, { -25257, 10, -4 }, { -22443, 10, -4 }, { 27381, 10, -4 }, { 41138, 10, -4 }, { 34434, 10, -4 }, { -1971, 10, -3 }, { -236, 10, -2 }, { -18548, 10, -4 }, { -11962, 10, -4 }, { 32957, 10, -4 }, { 42824, 10, -4 }, { 21972, 10, -4 }, { 22425, 10, -4 }, { 7931, 10, -4 }, { -3389, 10, -4 }, { -23311, 10, -4 }, { -30417, 10, -4 }, { 46026, 10, -4 }, { -25696, 10, -4 }, { -3248, 10, -4 }, { -18061, 10, -4 }, { -3138, 10, -4 }, { -31526, 10, -4 }, { -31176, 10, -4 }, { -16588, 10, -4 }, { -31222, 10, -4 }, { 22139, 10, -4 }, { 46616, 10, -4 }, { 34687, 10, -4 }, { -29337, 10, -4 }, { -19577, 10, -4 }, { -6558, 10, -4 } }, z { { -22148, 10, -4 }, { 20161, 10, -4 }, { 7815, 10, -4 }, { 1049, 10, -3 }, { -4, 10, -4 }, { -962, 10, -4 }, { -274, 10, -3 }, { 5233, 10, -4 }, { -2644, 10, -4 }, { 734, 10, -3 }, { 1287, 10, -4 }, { -3996, 10, -4 }, { 10012, 10, -4 }, { 544, 10, -4 }, { 8028, 10, -4 }, { -9989, 10, -4 }, { -1266, 10, -3 }, { -12514, 10, -4 }, { 734, 10, -3 }, { 4133, 10, -4 }, { 1677, 10, -3 }, { -7065, 10, -4 }, { -4287, 10, -4 }, { -12399, 10, -4 }, { 7457, 10, -4 }, { -2414, 10, -4 }, { -2701, 10, -4 }, { -11041, 10, -4 }, { -5249, 10, -4 }, { 6202, 10, -4 }, { -13115, 10, -4 }, { 1309, 10, -4 }, { 4834, 10, -4 }, { 15769, 10, -4 }, { -10063, 10, -4 }, { 18868, 10, -4 }, { -17188, 10, -4 }, { -21579, 10, -4 }, { 15084, 10, -4 }, { -5784, 10, -4 }, { 25098, 10, -4 }, { 21099, 10, -4 }, { 11635, 10, -4 }, { 998, 10, -4 }, { -16274, 10, -4 }, { -8468, 10, -4 }, { -10126, 10, -4 }, { -20069, 10, -4 }, { 15239, 10, -4 }, { -2315, 10, -4 }, { -20161, 10, -4 }, { -8957, 10, -4 }, { 1387, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "004F622F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 77968, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40604, 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 { "10411042 1 18411135844304940310", "11421498 54 18040999488526056906", "12156800 1 17907052523827236869", "12160290 23 17902765510784235829", "12166972 35 18200311147511295083", "12422481 6 18201726136970463219", "12788726 201 18188485770404062115", "13009979 54 18059306451817845643", "13590594 115 18410862044371153179", "14117953 113 18270964545173090165", "14955137 171 18336838597116758243", "15021287 119 18341344352965495587", "15420108 30 17044270525805842384", "17980427 26 16770117089386386376", "1813 80 18410008853392106043", "20775530 9 18261109664722836665", "21641784 216 18041860428042519190", "21927370 108 17822585910562619342", "23559900 14 18266454498336429203", "244849 19 17415813866005771850", "24771293 8 18201433748972561642", "283562 15 18262799562592362426", "3380486 145 18122082913423051480", "4015057 19 18264771150550759307", "4144715 1 18116436032937445723", "469060 322 16951140443096011500", "474 4 17977944910771166619", "513532 50 17914348011168981644", "5969126 39 18411134706650238478", "6700243 42 17772219469095976070", "70251023 43 18409165523741879930", "7237137 82 18263090929220945638" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58254, 10, -2 }, { 1162, 10, -2 }, { 564, 10, -2 }, { 139, 10, -2 }, { 88, 10, -2 }, { 733, 10, -2 }, { -4, 10, -2 }, { -1505, 10, -2 }, { 55, 10, -2 }, { -132, 10, -2 }, { -111, 10, -2 }, { -55, 10, -2 }, { 14, 10, -2 }, { -1, 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 { 1262119, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3184, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 256, 165, 132, 308, 94, 293, 181, 363, 335, 172, 193, 236, 229, 205, 224, 406, 314, 95, 279, 280, 223, 213, 362, 300, 277, 405, 372, 309, 295, 311, 391, 385, 18, 315, 143, 268, 384, 42, 148, 149, 402, 216, 43, 281, 390, 330, 320, 52, 276, 74, 378, 178, 379, 113, 225, 45, 207, 200, 129, 377, 106, 397, 270, 252, 356, 381, 114, 370, 348, 48, 211, 203, 347, 91, 163, 278, 173, 245, 369, 230, 302, 167, 324, 135, 357, 411, 51, 65, 336, 214, 290, 217, 318, 142, 175, 275, 228, 70, 40, 192, 346, 304, 8, 128, 104, 190, 15, 219, 202, 72, 399, 240, 376, 414, 147, 404, 38, 116, 417, 259, 386, 61, 272, 345, 380, 326, 59, 325, 373, 401, 30, 227, 119, 50, 154, 306, 159, 123, 394, 6, 331, 44, 329, 288, 186, 254, 266, 365, 297, 63, 262, 286, 125, 232, 255, 133, 108, 351, 10, 366, 395, 84, 71, 269, 221, 267, 251, 323, 358, 344, 234, 188, 248, 364, 350, 124, 274, 349, 88, 342, 253, 409, 78, 247, 367, 12, 241, 76, 100, 303, 92, 136, 141, 46, 14, 388, 160, 408, 130, 13, 398, 368, 5, 412, 257, 23, 301, 54, 81, 24, 111, 382, 387, 121, 156, 313, 16, 263, 127, 196, 283, 359, 360, 246, 310, 97, 264, 265, 180, 69, 64, 7, 115, 273, 410, 146, 77, 3, 319, 220, 47, 284, 407, 176, 118, 182, 107, 339, 11, 396, 298, 174, 27, 4, 204, 206, 122, 198, 29, 316, 194, 337, 233, 271, 140, 212, 103, 296, 353, 82, 168, 231, 80, 185, 56, 138, 392, 403, 67, 33, 312, 287, 208, 157, 361, 20, 244, 197, 39, 58, 183, 98, 242, 299, 137, 218, 416, 177, 374, 101, 292, 371, 162, 393, 239, 169, 184, 139, 86, 9, 66, 250, 322, 179, 83, 210, 317, 343, 341, 73, 93, 327, 171, 305, 120, 201, 285, 166, 321, 28, 117, 354, 258, 152, 35, 99, 191, 375, 109, 150, 96, 383, 389, 55, 238, 34, 249, 282, 187, 90, 112, 226, 161, 134, 222, 36, 75, 332, 158, 340, 145, 68, 21, 25, 110, 328, 170, 260, 53, 215, 164, 413, 32, 415, 131, 60, 189, 400, 102, 209, 352, 333, 199, 294, 41, 79, 49, 338, 126, 87, 31, 153, 17, 235, 144, 89, 355, 151, 19, 37, 289, 195, 307, 334, 26, 237, 291, 155, 261, 243, 2, 22, 105, 57, 85, 62 } } } } }, 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 -0.19", "10 -0.14", "11 0.09", "12 -0.14", "13 -0.15", "14 0.12", "15 0.62", "16 -0.15", "17 -0.15", "18 0.19", "19 -0.15", "2 -0.57", "20 0.54", "21 0.14", "22 0.14", "23 -0.11", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.09", "28 -0.15", "29 -0.15", "3 -0.28", "30 -0.01", "35 0.37", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.37", "47 0.15", "48 0.15", "49 0.15", "5 -0.73", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 -0.54", "7 0.14", "8 0.3", "9 -0.14" } }, { 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 { 9, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "5 3 27 28 29 30 rings", "6 10 11 12 13 16 17 rings", "6 9 18 19 24 25 26 rings" } } }, count { heavy-atom 30, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 4 } } }