PC-Compounds ::= { { id { id cid 1589755 }, 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 }, element { cl, s, s, o, n, n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 10, 12, 12, 13, 13, 13, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 23, 23, 24, 24, 25, 26, 26, 27, 27 }, aid2 { 28, 14, 18, 10, 15, 22, 8, 12, 14, 21, 22, 37, 15, 21, 11, 11, 14, 21, 16, 17, 15, 19, 20, 23, 31, 24, 32, 22, 29, 30, 26, 33, 27, 34, 25, 35, 25, 36, 38, 28, 39, 28, 40 }, order { single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, double, double, double, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, 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 }, conformers { { x { { 73953, 10, -4 }, { -38123, 10, -4 }, { 19348, 10, -4 }, { -7793, 10, -4 }, { -37019, 10, -4 }, { -11124, 10, -4 }, { 10977, 10, -4 }, { -44115, 10, -4 }, { -55094, 10, -4 }, { 3535, 10, -4 }, { -5516, 10, -3 }, { -24647, 10, -4 }, { 34321, 10, -4 }, { -4393, 10, -3 }, { 21649, 10, -4 }, { -20345, 10, -4 }, { -16704, 10, -4 }, { -29079, 10, -4 }, { 35075, 10, -4 }, { 45821, 10, -4 }, { 1159, 10, -4 }, { -14738, 10, -4 }, { -7953, 10, -4 }, { -4313, 10, -4 }, { 62, 10, -4 }, { 47329, 10, -4 }, { 58077, 10, -4 }, { 58831, 10, -4 }, { -28956, 10, -4 }, { -33982, 10, -4 }, { -26513, 10, -4 }, { -19792, 10, -4 }, { 26237, 10, -4 }, { 45905, 10, -4 }, { -4663, 10, -4 }, { 1946, 10, -4 }, { -17962, 10, -4 }, { 9691, 10, -4 }, { 47766, 10, -4 }, { 66971, 10, -4 } }, y { { -14458, 10, -4 }, { 2443, 10, -4 }, { 20151, 10, -4 }, { 8018, 10, -4 }, { -708, 10, -3 }, { 19974, 10, -4 }, { 11435, 10, -4 }, { -727, 10, -3 }, { 4076, 10, -4 }, { 2412, 10, -3 }, { -435, 10, -4 }, { -13387, 10, -4 }, { 5199, 10, -4 }, { -219, 10, -4 }, { 11485, 10, -4 }, { -18595, 10, -4 }, { -14462, 10, -4 }, { 17939, 10, -4 }, { -505, 10, -3 }, { 9372, 10, -4 }, { 18653, 10, -4 }, { 14706, 10, -4 }, { -24949, 10, -4 }, { -20817, 10, -4 }, { -2606, 10, -3 }, { -11127, 10, -4 }, { 3295, 10, -4 }, { -6956, 10, -4 }, { 23432, 10, -4 }, { 24294, 10, -4 }, { -19393, 10, -4 }, { -10376, 10, -4 }, { -848, 10, -3 }, { 1744, 10, -3 }, { -29299, 10, -4 }, { -21655, 10, -4 }, { 2533, 10, -3 }, { -31045, 10, -4 }, { -19107, 10, -4 }, { 6675, 10, -4 } }, z { { 681, 10, -3 }, { 20824, 10, -4 }, { -1946, 10, -3 }, { 2251, 10, -3 }, { -4768, 10, -4 }, { 2473, 10, -4 }, { 2811, 10, -4 }, { -16137, 10, -4 }, { -398, 10, -4 }, { -15683, 10, -4 }, { -13403, 10, -4 }, { -3965, 10, -4 }, { -2021, 10, -4 }, { 4344, 10, -4 }, { -4843, 10, -4 }, { 8194, 10, -4 }, { -15331, 10, -4 }, { 18524, 10, -4 }, { 7409, 10, -4 }, { -8722, 10, -4 }, { -3759, 10, -4 }, { 14903, 10, -4 }, { 8995, 10, -4 }, { -14528, 10, -4 }, { -2365, 10, -4 }, { 10139, 10, -4 }, { -5993, 10, -4 }, { 3438, 10, -4 }, { 27993, 10, -4 }, { 11092, 10, -4 }, { 17043, 10, -4 }, { -24918, 10, -4 }, { 12736, 10, -4 }, { -15989, 10, -4 }, { 18389, 10, -4 }, { -23363, 10, -4 }, { -2804, 10, -4 }, { -1752, 10, -4 }, { 17508, 10, -4 }, { -1125, 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 "001841FB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 741172, 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 { 40602, 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 { "10165383 225 14490184990972740953", "11513181 2 17559401257845349727", "11646440 116 17489315234690956347", "11828532 37 17201623675361749351", "12166972 35 18338793550186197933", "12236239 1 18410295830363983840", "12422481 6 18196379113203969090", "12788726 201 18342749511192314352", "13583140 156 17313678147531349011", "13947920 75 18131069346748396714", "14068700 675 18060129968462155776", "14840074 17 18334583434153314552", "15183329 4 18040426681326512046", "15219462 58 12749864899325843748", "15420108 30 17767413378721497457", "15439362 3 17252852867609083012", "16752209 62 18131361824924787368", "17349148 13 18271535263867963349", "19319366 153 16894294953094925308", "20511986 3 18339353184477971172", "23198884 109 13912321257500144292", "23559900 14 18129654343734264608", "339767 52 18408038533424592050", "4098825 35 12901540214328939832", "513202 73 17678738930504753562", "6138700 20 18409725149469670255", "7064713 232 18200322013445978416", "7226269 152 18060140938045928625" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54506, 10, -2 }, { 1337, 10, -2 }, { 268, 10, -2 }, { 19, 10, -1 }, { 1471, 10, -2 }, { 27, 10, -2 }, { -2, 10, -1 }, { 307, 10, -2 }, { -127, 10, -2 }, { 3, 10, -2 }, { 44, 10, -2 }, { -16, 10, -1 }, { -43, 10, -2 }, { -208, 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 { 1157482, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3071, 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, 424, 158, 310, 179, 14, 384, 230, 400, 93, 104, 389, 275, 31, 419, 422, 173, 185, 157, 44, 346, 329, 390, 20, 266, 369, 358, 111, 83, 351, 171, 420, 177, 374, 303, 382, 74, 252, 355, 195, 134, 311, 314, 76, 365, 69, 202, 392, 114, 123, 246, 30, 71, 397, 73, 55, 49, 428, 302, 373, 52, 28, 96, 368, 421, 129, 100, 239, 313, 127, 309, 12, 97, 426, 279, 214, 286, 395, 61, 135, 343, 361, 5, 148, 242, 106, 347, 133, 259, 75, 412, 47, 335, 216, 56, 192, 231, 320, 337, 243, 89, 408, 251, 164, 17, 427, 298, 417, 304, 159, 418, 211, 54, 180, 429, 3, 366, 11, 312, 220, 383, 245, 2, 110, 24, 34, 308, 393, 25, 349, 376, 198, 90, 380, 81, 22, 410, 62, 352, 190, 359, 85, 377, 324, 92, 271, 160, 167, 253, 293, 48, 207, 272, 126, 38, 6, 4, 306, 332, 201, 132, 353, 206, 398, 326, 59, 117, 50, 396, 154, 212, 119, 342, 26, 113, 235, 197, 116, 227, 232, 101, 402, 321, 64, 184, 10, 122, 325, 370, 193, 151, 32, 287, 53, 213, 115, 150, 41, 58, 328, 294, 285, 378, 21, 423, 401, 268, 323, 209, 292, 191, 399, 345, 138, 146, 176, 331, 172, 182, 333, 404, 77, 51, 84, 145, 204, 222, 341, 237, 8, 385, 357, 46, 43, 425, 350, 319, 131, 87, 13, 280, 7, 141, 199, 407, 37, 339, 218, 284, 82, 15, 140, 9, 256, 250, 248, 283, 108, 166, 344, 219, 260, 416, 228, 156, 63, 33, 305, 124, 60, 102, 241, 36, 348, 163, 254, 65, 226, 379, 233, 80, 40, 249, 430, 178, 205, 187, 79, 278, 381, 372, 19, 403, 121, 39, 161, 330, 225, 120, 289, 307, 86, 128, 103, 175, 196, 203, 264, 27, 170, 364, 270, 105, 142, 409, 169, 406, 224, 99, 265, 391, 336, 181, 234, 88, 107, 174, 162, 168, 215, 188, 315, 277, 247, 300, 152, 340, 296, 432, 70, 23, 317, 334, 155, 411, 165, 186, 405, 144, 149, 200, 386, 98, 45, 136, 18, 327, 67, 221, 281, 236, 291, 91, 267, 35, 16, 290, 338, 29, 322, 125, 240, 42, 367, 274, 57, 208, 394, 78, 354, 183, 194, 263, 356, 431, 94, 143, 109, 318, 387, 316, 244, 297, 375, 257, 362, 388, 95, 118, 139, 258, 261, 189, 210, 273, 112, 414, 72, 130, 371, 363, 217, 137, 288, 415, 238, 276, 262, 229, 153, 413, 255, 301, 360, 66, 223, 68, 282, 295, 269, 147, 299 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.18", "10 -0.51", "12 -0.02", "13 0.05", "14 0.24", "15 0.33", "16 -0.15", "17 -0.15", "18 0.29", "19 -0.15", "2 -0.29", "20 -0.15", "21 0.58", "22 0.57", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.18", "3 0.18", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.37", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "5 0.59", "6 -0.49", "7 -0.57", "8 -0.42", "9 -0.34" } }, { 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 { "8", "1 4 acceptor", "1 6 donor", "1 7 acceptor", "3 5 9 14 cation", "5 3 7 10 15 21 rings", "5 5 8 9 11 14 rings", "6 12 16 17 23 24 25 rings", "6 13 19 20 26 27 28 rings" } } }, count { heavy-atom 28, 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 3 } } }