PC-Compound ::= { id { id cid 4203418 }, 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 }, element { cl, s, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 2, 5, 5, 6, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 19, 19, 19, 20, 20, 22, 22, 23, 23, 24 }, aid2 { 16, 3, 4, 8, 10, 18, 19, 18, 21, 14, 15, 20, 23, 36, 11, 13, 12, 25, 16, 18, 17, 26, 27, 28, 29, 30, 31, 32, 17, 33, 21, 34, 35, 21, 22, 24, 37, 24, 38, 39 }, order { single, double, double, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, 35, 36, 37, 38, 39 }, conformers { { x { { -11011, 10, -4 }, { -39229, 10, -4 }, { -5342, 10, -3 }, { -32185, 10, -4 }, { 10344, 10, -4 }, { 6885, 10, -4 }, { 25317, 10, -4 }, { -3638, 10, -3 }, { 53501, 10, -4 }, { -31137, 10, -4 }, { -17833, 10, -4 }, { -11466, 10, -4 }, { -38302, 10, -4 }, { -22284, 10, -4 }, { -44917, 10, -4 }, { -18517, 10, -4 }, { -31935, 10, -4 }, { 2565, 10, -4 }, { 24374, 10, -4 }, { 46201, 10, -4 }, { 31675, 10, -4 }, { 54031, 10, -4 }, { 66552, 10, -4 }, { 67173, 10, -4 }, { -12309, 10, -4 }, { -48729, 10, -4 }, { -16243, 10, -4 }, { -21887, 10, -4 }, { -17974, 10, -4 }, { -5546, 10, -3 }, { -42048, 10, -4 }, { -43847, 10, -4 }, { -37567, 10, -4 }, { 25865, 10, -4 }, { 28384, 10, -4 }, { 50069, 10, -4 }, { 51052, 10, -4 }, { 74211, 10, -4 }, { 76119, 10, -4 } }, y { { -385, 10, -2 }, { 13521, 10, -4 }, { 10585, 10, -4 }, { 17953, 10, -4 }, { -653, 10, -3 }, { -26213, 10, -4 }, { 1297, 10, -3 }, { 2466, 10, -3 }, { 15816, 10, -4 }, { -1152, 10, -4 }, { -3177, 10, -4 }, { -14736, 10, -4 }, { -10273, 10, -4 }, { 27857, 10, -4 }, { 23598, 10, -4 }, { -24064, 10, -4 }, { -21831, 10, -4 }, { -16648, 10, -4 }, { -7289, 10, -4 }, { 5638, 10, -4 }, { 4614, 10, -4 }, { -2964, 10, -4 }, { 13891, 10, -4 }, { 2275, 10, -4 }, { 4072, 10, -4 }, { -8678, 10, -4 }, { 28853, 10, -4 }, { 37476, 10, -4 }, { 20163, 10, -4 }, { 22821, 10, -4 }, { 14933, 10, -4 }, { 32633, 10, -4 }, { -28993, 10, -4 }, { -7184, 10, -4 }, { -16482, 10, -4 }, { 23573, 10, -4 }, { -12024, 10, -4 }, { 20933, 10, -4 }, { -1949, 10, -4 } }, z { { -11739, 10, -4 }, { 8737, 10, -4 }, { 9527, 10, -4 }, { 20627, 10, -4 }, { 229, 10, -4 }, { 11653, 10, -4 }, { -9538, 10, -4 }, { -4116, 10, -4 }, { -5914, 10, -4 }, { 3001, 10, -4 }, { 6169, 10, -4 }, { 1651, 10, -4 }, { -4523, 10, -4 }, { -7523, 10, -4 }, { -16222, 10, -4 }, { -5953, 10, -4 }, { -9042, 10, -4 }, { 5122, 10, -4 }, { 298, 10, -3 }, { -949, 10, -4 }, { -3078, 10, -4 }, { 5929, 10, -4 }, { -2203, 10, -4 }, { 5174, 10, -4 }, { 12085, 10, -4 }, { -7086, 10, -4 }, { 1536, 10, -4 }, { -12734, 10, -4 }, { -13988, 10, -4 }, { -13438, 10, -4 }, { -2224, 10, -3 }, { -22308, 10, -4 }, { -14972, 10, -4 }, { 13831, 10, -4 }, { -1425, 10, -4 }, { -1142, 10, -3 }, { 11019, 10, -4 }, { -5135, 10, -4 }, { 953, 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 "0040239A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 426363, 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 { 40616, 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 { "10087517 78 18337103588072290172", "10165383 225 18202289078755963009", "10411042 1 17694217077617357815", "10670039 82 18340198674137798122", "10871710 139 18335696165811766751", "12107183 9 18119236282646911394", "12596602 18 16588311613383592368", "13177829 73 18408884040728602666", "14251764 75 18124600777982429377", "14466204 15 18408881837442379128", "14508225 48 17840008973754233015", "15183329 4 18408319987216791774", "15463212 79 18410847780732632643", "17492 54 18192687022489284757", "17780758 139 8718836383270078486", "19489759 90 17917433172335629970", "20281389 69 18333731321485287792", "20511986 3 18339066164982961146", "20645477 56 18272938240636596227", "21033650 10 18198088995898506404", "21236236 1 18411416241397554804", "21756936 100 18186521033477515882", "2303208 19 13768199472897782784", "23198884 109 17346885520092915081", "23402539 116 18341047506126167566", "23557571 272 17774448286317976682", "23559900 14 17916015962076812930", "3459 39 18339626885516241504", "4015057 19 13901616498361021946", "5283173 99 18130787910537090392", "5372103 7 17170653508019981405", "59755656 520 18272374148168775670", "6299153 45 18261945238215936746", "6327066 14 18264199232568233533", "6328613 192 18115314509596938060", "6700243 42 17338475544852333662", "7226269 152 18342177765499195152", "7808743 9 18411979148237630067", "9981440 41 18113622265868271011" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46032, 10, -2 }, { 1439, 10, -2 }, { 361, 10, -2 }, { 123, 10, -2 }, { 2505, 10, -2 }, { 157, 10, -2 }, { -12, 10, -2 }, { -96, 10, -1 }, { -14, 10, -2 }, { -452, 10, -2 }, { 122, 10, -2 }, { -125, 10, -2 }, { -32, 10, -2 }, { -96, 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 { 952622, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2658, 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, 427, 125, 294, 39, 329, 445, 228, 265, 180, 137, 271, 170, 198, 306, 478, 138, 361, 12, 97, 109, 140, 143, 230, 276, 38, 10, 160, 330, 149, 442, 266, 272, 292, 385, 243, 412, 197, 300, 267, 161, 317, 2, 260, 444, 469, 249, 338, 468, 72, 307, 208, 422, 26, 47, 327, 325, 262, 362, 441, 210, 256, 232, 236, 217, 96, 414, 207, 348, 80, 301, 353, 356, 439, 413, 387, 53, 259, 218, 88, 472, 386, 363, 214, 31, 313, 379, 456, 212, 382, 341, 347, 470, 94, 5, 114, 375, 184, 95, 278, 188, 215, 293, 297, 459, 281, 14, 231, 226, 241, 41, 261, 129, 52, 367, 304, 435, 428, 174, 141, 48, 32, 429, 463, 76, 349, 446, 360, 324, 220, 321, 408, 318, 252, 199, 384, 400, 473, 45, 90, 406, 374, 337, 227, 225, 139, 314, 133, 183, 35, 211, 275, 110, 474, 448, 409, 83, 166, 274, 116, 135, 340, 104, 176, 82, 302, 305, 310, 202, 51, 454, 451, 164, 291, 346, 235, 290, 20, 455, 205, 190, 206, 18, 430, 475, 146, 8, 62, 334, 173, 280, 308, 372, 270, 108, 100, 222, 397, 453, 203, 399, 258, 237, 273, 213, 343, 177, 352, 336, 322, 155, 154, 476, 319, 465, 204, 282, 426, 398, 209, 355, 75, 320, 418, 123, 105, 328, 369, 68, 410, 136, 229, 371, 118, 452, 182, 24, 15, 6, 148, 460, 423, 373, 126, 432, 194, 113, 326, 342, 21, 7, 117, 172, 66, 25, 255, 287, 17, 132, 240, 368, 224, 61, 65, 144, 193, 179, 311, 366, 331, 84, 345, 269, 50, 268, 46, 19, 440, 165, 158, 238, 124, 376, 37, 91, 13, 73, 239, 145, 156, 168, 424, 55, 186, 86, 411, 33, 63, 219, 11, 437, 394, 471, 159, 359, 56, 79, 87, 107, 288, 377, 393, 57, 350, 333, 30, 28, 279, 296, 383, 40, 131, 299, 415, 434, 81, 380, 242, 433, 303, 111, 152, 27, 59, 447, 431, 54, 185, 357, 9, 391, 167, 192, 74, 49, 323, 42, 119, 67, 443, 358, 477, 248, 339, 29, 467, 253, 251, 23, 286, 421, 4, 233, 120, 457, 92, 464, 22, 85, 58, 36, 196, 438, 150, 309, 381, 335, 244, 70, 93, 392, 175, 378, 254, 64, 142, 163, 34, 396, 247, 466, 102, 436, 99, 312, 351, 450, 103, 101, 134, 234, 420, 60, 388, 277, 221, 404, 98, 403, 127, 201, 449, 416, 3, 115, 289, 395, 195, 223, 458, 283, 364, 89, 16, 181, 332, 257, 315, 147, 43, 295, 122, 128, 153, 402, 162, 246, 264, 157, 245, 200, 263, 298, 370, 419, 78, 461, 284, 216, 405, 354, 462, 106, 417, 77, 407, 285, 178, 425, 112, 171, 187, 389, 390, 69, 401, 189, 130, 169, 44, 344, 316, 151, 250, 121, 71, 365, 191 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "31", "1 -0.18", "10 -0.01", "11 -0.15", "12 0.09", "13 -0.15", "14 0.36", "15 0.36", "16 0.18", "17 -0.15", "18 0.63", "19 0.34", "2 1.45", "20 -0.24", "21 0.59", "22 -0.15", "23 -0.3", "24 -0.15", "25 0.15", "26 0.15", "3 -0.65", "33 0.15", "36 0.27", "37 0.15", "38 0.15", "39 0.15", "4 -0.65", "5 -0.43", "6 -0.57", "7 -0.57", "8 -0.85", "9 0.03" } }, { 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 { 7, 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 { "8", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "1 7 acceptor", "1 9 cation", "1 9 donor", "5 9 20 22 23 24 rings", "6 10 11 12 13 16 17 rings" } } }, count { heavy-atom 24, 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 7 } }