PC-Compound ::= { id { id cid 316480 }, 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 }, element { o, o, o, o, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 12, 13, 13, 13, 15, 15, 16, 18, 18, 18, 19, 19, 20, 20, 22, 23, 23, 23 }, aid2 { 15, 17, 21, 23, 14, 17, 6, 7, 24, 25, 8, 26, 27, 9, 28, 29, 17, 30, 31, 18, 32, 33, 11, 14, 16, 19, 20, 13, 14, 34, 35, 22, 36, 37, 16, 21, 38, 39, 40, 41, 21, 42, 22, 43, 44, 45, 46, 47 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, 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, 40, 41, 42, 43, 44, 45, 46, 47 }, conformers { { x { { 9535, 10, -4 }, { 11575, 10, -4 }, { -40706, 10, -4 }, { 9805, 10, -4 }, { 42925, 10, -4 }, { 37491, 10, -4 }, { 53487, 10, -4 }, { 26703, 10, -4 }, { 58713, 10, -4 }, { -2585, 10, -3 }, { -25058, 10, -4 }, { -4877, 10, -3 }, { -57098, 10, -4 }, { -38681, 10, -4 }, { -1703, 10, -4 }, { -1427, 10, -3 }, { 14399, 10, -4 }, { 69449, 10, -4 }, { -12198, 10, -4 }, { -36428, 10, -4 }, { -66, 10, -3 }, { -49581, 10, -4 }, { 16922, 10, -4 }, { 47287, 10, -4 }, { 34772, 10, -4 }, { 33567, 10, -4 }, { 45727, 10, -4 }, { 49177, 10, -4 }, { 61812, 10, -4 }, { 307, 10, -2 }, { 23548, 10, -4 }, { 50455, 10, -4 }, { 62868, 10, -4 }, { -55193, 10, -4 }, { -43676, 10, -4 }, { -64873, 10, -4 }, { -62276, 10, -4 }, { -14994, 10, -4 }, { 65533, 10, -4 }, { 78004, 10, -4 }, { 73035, 10, -4 }, { -11039, 10, -4 }, { -33598, 10, -4 }, { -55969, 10, -4 }, { 10319, 10, -4 }, { 26634, 10, -4 }, { 18374, 10, -4 } }, y { { 12013, 10, -4 }, { -14973, 10, -4 }, { 17806, 10, -4 }, { 17129, 10, -4 }, { 6696, 10, -4 }, { 17688, 10, -4 }, { -1768, 10, -4 }, { 26138, 10, -4 }, { -12921, 10, -4 }, { 2786, 10, -4 }, { -10829, 10, -4 }, { 7464, 10, -4 }, { -478, 10, -3 }, { 10001, 10, -4 }, { 4466, 10, -4 }, { 10349, 10, -4 }, { 18155, 10, -4 }, { -21154, 10, -4 }, { -16501, 10, -4 }, { -20084, 10, -4 }, { -8953, 10, -4 }, { -17719, 10, -4 }, { -21008, 10, -4 }, { 11247, 10, -4 }, { 182, 10, -4 }, { 13182, 10, -4 }, { 24284, 10, -4 }, { -6151, 10, -4 }, { 4647, 10, -4 }, { 3071, 10, -3 }, { 34314, 10, -4 }, { -19504, 10, -4 }, { -8623, 10, -4 }, { 16317, 10, -4 }, { 6532, 10, -4 }, { -5662, 10, -4 }, { -3484, 10, -4 }, { 20894, 10, -4 }, { -2585, 10, -3 }, { -14911, 10, -4 }, { -29075, 10, -4 }, { -27038, 10, -4 }, { -30618, 10, -4 }, { -26517, 10, -4 }, { -28971, 10, -4 }, { -25363, 10, -4 }, { -13509, 10, -4 } }, z { { -6195, 10, -4 }, { 66, 10, -3 }, { -12745, 10, -4 }, { 1662, 10, -3 }, { 3992, 10, -4 }, { -5192, 10, -4 }, { -3142, 10, -4 }, { 1578, 10, -4 }, { 5909, 10, -4 }, { -2514, 10, -4 }, { 852, 10, -4 }, { 7359, 10, -4 }, { 4181, 10, -4 }, { -3504, 10, -4 }, { -3882, 10, -4 }, { -4944, 10, -4 }, { 5325, 10, -4 }, { -1027, 10, -4 }, { 1838, 10, -4 }, { 262, 10, -3 }, { -447, 10, -4 }, { 3763, 10, -4 }, { -11105, 10, -4 }, { 12965, 10, -4 }, { 7328, 10, -4 }, { -14387, 10, -4 }, { -8184, 10, -4 }, { -12226, 10, -4 }, { -6281, 10, -4 }, { 10704, 10, -4 }, { -5, 10, -1 }, { 8848, 10, -4 }, { 15098, 10, -4 }, { 8131, 10, -4 }, { 17027, 10, -4 }, { 11871, 10, -4 }, { -5401, 10, -4 }, { -7522, 10, -4 }, { -10107, 10, -4 }, { -3798, 10, -4 }, { 5619, 10, -4 }, { 4365, 10, -4 }, { 275, 10, -3 }, { 4582, 10, -4 }, { -1468, 10, -3 }, { -8604, 10, -4 }, { -18944, 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 "0004D44000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 622223, 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 { 35528, 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 { "11578080 2 16589973933236014071", "12166972 35 18113626660263204398", "12403259 226 18267861877456556921", "12788726 201 17846513538710466040", "13073987 5 18342178920476204048", "13533116 47 18343021142488747488", "14251764 18 18410292558063088864", "14341114 176 18261677077120833169", "14420673 8 18335986385141893066", "14840074 17 12035450544777720969", "14866123 147 17910397191371359792", "14955137 171 18201718453432317282", "15183329 4 18335421274935641420", "15196674 1 18409448120116108324", "15927050 60 17910392016246776902", "16120349 21 18268719307795061650", "1813 80 16805314531197648764", "19591789 44 18338796839677745030", "1979834 28 17560806507453132222", "20832881 197 18342459244744187552", "21267235 1 18334581252035901011", "21279426 13 18409445852325897020", "21682296 61 18342462504434798614", "23559900 14 18339920411992050406", "2748010 2 18335420162955765551", "3004659 81 18187366520203137454", "335352 9 18410573963761186556", "350125 39 18409732880779645681", "3680242 22 18338524045368068474", "465052 167 18409733971859691966", "5104073 3 18341055219317836584", "59755656 215 18334853914161408335", "6138700 20 18337391539991538826", "9965369 4 18411420609426644323", "9996256 80 18340487876077289247" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44985, 10, -2 }, { 1413, 10, -2 }, { 272, 10, -2 }, { 94, 10, -2 }, { 1011, 10, -2 }, { 8, 10, -2 }, { 4, 10, -2 }, { -567, 10, -2 }, { 134, 10, -2 }, { 165, 10, -2 }, { -3, 10, -2 }, { -4, 10, -2 }, { 2, 10, -1 }, { 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 { 928863, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2552, 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, 210, 143, 449, 397, 155, 485, 177, 76, 279, 300, 138, 227, 459, 434, 440, 166, 385, 330, 414, 290, 403, 362, 154, 340, 353, 194, 253, 242, 38, 445, 410, 350, 342, 315, 219, 229, 301, 141, 347, 60, 256, 44, 351, 274, 156, 188, 460, 411, 47, 438, 368, 471, 420, 20, 272, 406, 452, 483, 295, 439, 89, 395, 125, 417, 67, 121, 109, 271, 377, 372, 172, 152, 482, 39, 269, 235, 447, 446, 380, 292, 338, 270, 170, 443, 363, 467, 313, 201, 175, 237, 381, 52, 365, 215, 344, 214, 282, 419, 101, 472, 329, 461, 255, 314, 113, 105, 404, 165, 206, 193, 217, 30, 426, 316, 304, 402, 334, 168, 241, 296, 45, 276, 375, 369, 239, 69, 173, 484, 85, 432, 386, 218, 324, 311, 416, 134, 180, 278, 418, 264, 326, 95, 50, 118, 286, 211, 178, 33, 352, 356, 359, 157, 456, 200, 70, 257, 383, 421, 240, 48, 6, 130, 230, 357, 68, 437, 309, 407, 373, 267, 189, 164, 77, 341, 428, 195, 142, 115, 480, 131, 64, 349, 163, 93, 424, 361, 238, 307, 187, 297, 392, 72, 391, 479, 19, 425, 179, 370, 190, 327, 288, 298, 136, 224, 280, 277, 132, 117, 248, 263, 457, 41, 265, 454, 153, 415, 16, 98, 429, 133, 114, 55, 205, 244, 408, 82, 254, 149, 306, 151, 371, 435, 287, 387, 61, 398, 102, 63, 259, 453, 354, 128, 431, 174, 185, 463, 310, 245, 212, 401, 464, 83, 367, 35, 46, 34, 86, 137, 247, 92, 427, 273, 108, 25, 376, 468, 21, 4, 233, 243, 291, 358, 473, 374, 191, 183, 251, 405, 249, 337, 333, 332, 423, 470, 202, 74, 104, 394, 36, 148, 146, 162, 455, 197, 478, 103, 393, 284, 71, 231, 3, 228, 204, 120, 441, 198, 220, 444, 481, 57, 477, 390, 320, 17, 469, 123, 317, 328, 186, 199, 236, 412, 400, 7, 119, 335, 2, 53, 246, 360, 160, 458, 221, 54, 346, 100, 12, 436, 213, 226, 413, 223, 126, 81, 222, 430, 22, 59, 73, 396, 161, 389, 96, 318, 289, 28, 475, 24, 366, 294, 322, 348, 192, 27, 78, 79, 66, 181, 323, 88, 171, 433, 135, 49, 462, 399, 122, 486, 87, 107, 305, 258, 176, 15, 10, 5, 474, 234, 266, 51, 355, 293, 451, 8, 80, 14, 9, 476, 250, 26, 448, 56, 11, 262, 140, 139, 112, 127, 99, 18, 302, 158, 159, 167, 97, 90, 450, 23, 378, 312, 84, 281, 203, 225, 465, 325, 319, 42, 106, 75, 388, 345, 252, 275, 384, 382, 91, 184, 31, 466, 37, 308, 339, 13, 110, 209, 29, 169, 62, 422, 43, 58, 379, 260, 268, 196, 124, 216, 331, 32, 144, 232, 65, 111, 94, 182, 40, 409, 129, 364, 147, 336, 321, 116, 283, 145, 261, 208, 207, 343, 303, 299, 150, 442, 285 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "22", "1 -0.23", "10 0.09", "11 0.03", "12 0.06", "13 0.14", "14 0.42", "15 0.08", "16 -0.15", "17 0.66", "19 -0.15", "2 -0.36", "20 -0.18", "21 0.08", "22 -0.29", "23 0.28", "3 -0.57", "38 0.15", "4 -0.57", "42 0.15", "43 0.15", "44 0.15", "8 0.06" } }, { 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 { 84, 10, -1 } }, { 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 { "7", "1 18 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "5 5 6 7 8 9 hydrophobe", "6 10 11 15 16 19 21 rings", "7 10 11 12 13 14 20 22 rings" } } }, count { heavy-atom 23, 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 2 } }