PC-Compounds ::= { { id { id cid 55777019 }, 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 { s, s, f, o, o, o, o, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 17, 17, 17, 19, 19, 20, 21, 21, 22, 23, 23, 24, 24, 25, 26, 27, 27, 27 }, aid2 { 4, 5, 8, 17, 18, 20, 25, 16, 22, 27, 11, 14, 16, 18, 40, 18, 19, 12, 16, 28, 13, 29, 30, 15, 31, 32, 15, 33, 34, 35, 36, 37, 38, 39, 20, 21, 41, 22, 23, 24, 25, 42, 26, 43, 26, 44, 45, 46, 47 }, order { double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 8, top 12, bottom 16, below 28, 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, 47 }, conformers { { x { { 47001, 10, -4 }, { -8789, 10, -4 }, { -46376, 10, -4 }, { 50875, 10, -4 }, { 37602, 10, -4 }, { 16129, 10, -4 }, { -45211, 10, -4 }, { 41644, 10, -4 }, { 11894, 10, -4 }, { -10571, 10, -4 }, { 34123, 10, -4 }, { 37817, 10, -4 }, { 38153, 10, -4 }, { 50946, 10, -4 }, { 4355, 10, -3 }, { 1973, 10, -3 }, { 61709, 10, -4 }, { -2117, 10, -4 }, { -23301, 10, -4 }, { -2433, 10, -3 }, { -34676, 10, -4 }, { -45293, 10, -4 }, { -35041, 10, -4 }, { -56273, 10, -4 }, { -4602, 10, -3 }, { -56637, 10, -4 }, { -56536, 10, -4 }, { 36229, 10, -4 }, { 47795, 10, -4 }, { 30993, 10, -4 }, { 44274, 10, -4 }, { 28079, 10, -4 }, { 59604, 10, -4 }, { 54529, 10, -4 }, { 35207, 10, -4 }, { 50164, 10, -4 }, { 6567, 10, -3 }, { 69157, 10, -4 }, { 59309, 10, -4 }, { 16357, 10, -4 }, { -33102, 10, -4 }, { -2687, 10, -3 }, { -6489, 10, -3 }, { -6518, 10, -3 }, { -54781, 10, -4 }, { -65695, 10, -4 }, { -57543, 10, -4 } }, y { { -14777, 10, -4 }, { 1684, 10, -3 }, { -35564, 10, -4 }, { -27093, 10, -4 }, { -14419, 10, -4 }, { -24, 10, -2 }, { 19051, 10, -4 }, { -3884, 10, -4 }, { 9981, 10, -4 }, { 2315, 10, -4 }, { 8096, 10, -4 }, { 20824, 10, -4 }, { 19185, 10, -4 }, { -1606, 10, -4 }, { 5616, 10, -4 }, { 4507, 10, -4 }, { -6256, 10, -4 }, { 8809, 10, -4 }, { 373, 10, -3 }, { 11256, 10, -4 }, { -2316, 10, -4 }, { 5478, 10, -4 }, { -16179, 10, -4 }, { -593, 10, -4 }, { -2225, 10, -3 }, { -14456, 10, -4 }, { 26104, 10, -4 }, { 989, 10, -3 }, { 2402, 10, -3 }, { 29008, 10, -4 }, { 27213, 10, -4 }, { 20544, 10, -4 }, { 4305, 10, -4 }, { -11215, 10, -4 }, { -61, 10, -3 }, { 6955, 10, -4 }, { -11468, 10, -4 }, { -6619, 10, -4 }, { 4018, 10, -4 }, { 156, 10, -2 }, { 137, 10, -2 }, { -22422, 10, -4 }, { 4766, 10, -4 }, { -19199, 10, -4 }, { 36747, 10, -4 }, { 23419, 10, -4 }, { 24955, 10, -4 } }, z { { 8495, 10, -4 }, { 24601, 10, -4 }, { -6862, 10, -4 }, { 2061, 10, -4 }, { 19432, 10, -4 }, { -10186, 10, -4 }, { -1121, 10, -4 }, { -3548, 10, -4 }, { 937, 10, -3 }, { 3291, 10, -4 }, { 1113, 10, -4 }, { -6427, 10, -4 }, { -2162, 10, -3 }, { -14924, 10, -4 }, { -26085, 10, -4 }, { -709, 10, -4 }, { 13513, 10, -4 }, { 10983, 10, -4 }, { 846, 10, -3 }, { 19972, 10, -4 }, { 2153, 10, -4 }, { -2445, 10, -4 }, { 654, 10, -4 }, { -8541, 10, -4 }, { -5444, 10, -4 }, { -10042, 10, -4 }, { -6145, 10, -4 }, { 11721, 10, -4 }, { -3128, 10, -4 }, { -3831, 10, -4 }, { -25906, 10, -4 }, { -25742, 10, -4 }, { -11775, 10, -4 }, { -18759, 10, -4 }, { -29552, 10, -4 }, { -34723, 10, -4 }, { 22269, 10, -4 }, { 5556, 10, -4 }, { 16288, 10, -4 }, { 16577, 10, -4 }, { 25807, 10, -4 }, { 4193, 10, -4 }, { -12364, 10, -4 }, { -14783, 10, -4 }, { -4255, 10, -4 }, { -768, 10, -4 }, { -16992, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "035316FB00000006" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 678589, 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 { 40615, 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 { "10595046 47 18261674890934935477", "10670039 82 13407062653424230126", "11135609 149 16807540952387386826", "11135609 201 9366185919298327878", "11135609 99 18130218273715955302", "11545043 162 15984557589749503360", "11796584 16 18343579625011419130", "12596602 18 18343295977498584306", "12616971 3 18334304145093541809", "13544653 18 15698006236272358145", "13782708 43 17845646101572064431", "14251751 18 18342730832110077163", "14347332 77 18339920524093541511", "146900 427 11743830362015282542", "15183329 4 18408041793115054117", "15250474 111 18335134306258493995", "16990350 14 16617604488776046841", "17138139 8 18266451190911015538", "17349148 13 18273222979941036266", "17857418 61 18409444778452379562", "1813 80 15338571534551356297", "18222031 100 16845577555879325377", "193927 3 17060072478948861365", "19958102 18 18336533989509306551", "20511986 3 18337095805153251818", "20645477 56 13839988828404991681", "20645477 70 17385737893658966082", "21223535 225 16516234133451684685", "21585481 104 17386547160256611975", "21756936 100 8286188449239842000", "21968339 14 17895761841323885012", "22393880 68 18413110580115383165", "23198884 109 17749108898790125941", "23559900 14 18058996350847190529", "23572383 38 17846496998142211671", "3004659 81 18411983563748989750", "329604 57 18201722907133918475", "3610482 184 17969239896799415141", "4015057 19 17386011705712965432", "439807 62 18265049305654997107", "44062 13 18342735239453300519", "44317340 157 17530970210991541065", "5104073 3 17489591190254631019", "531348 171 18334574586837150513", "559249 180 18339916022788519315", "57724786 102 16443361870053981068", "59682541 52 17603856797852202831", "59755656 520 16515973575709601369", "613672 6 17203608177094314345", "633830 44 17022905648576978657", "67856867 119 18409444821613302496", "86090 222 15768678479797377749", "960060 61 18040157327201197884" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51765, 10, -2 }, { 1657, 10, -2 }, { 27, 10, -1 }, { 207, 10, -2 }, { 134, 10, -2 }, { 116, 10, -2 }, { 5, 10, -2 }, { 481, 10, -2 }, { -496, 10, -2 }, { 234, 10, -2 }, { -26, 10, -2 }, { -225, 10, -2 }, { -8, 10, -1 }, { -26, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1075681, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2981, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 6, 358, 369, 376, 472, 315, 408, 434, 304, 59, 230, 254, 306, 171, 427, 424, 413, 235, 471, 121, 345, 159, 320, 439, 99, 375, 199, 66, 346, 223, 189, 244, 308, 101, 221, 182, 443, 341, 164, 350, 118, 418, 391, 402, 272, 359, 365, 150, 224, 169, 445, 338, 400, 48, 286, 334, 252, 403, 414, 245, 361, 274, 415, 225, 233, 67, 390, 125, 117, 238, 202, 412, 20, 192, 425, 393, 299, 77, 354, 432, 73, 379, 416, 446, 453, 282, 278, 462, 331, 41, 356, 430, 239, 318, 141, 473, 312, 196, 152, 188, 316, 14, 55, 441, 401, 313, 144, 422, 469, 444, 194, 215, 305, 172, 110, 236, 317, 367, 203, 216, 266, 322, 75, 226, 426, 87, 268, 218, 461, 140, 105, 360, 212, 384, 404, 368, 142, 115, 153, 333, 378, 388, 352, 357, 130, 86, 114, 133, 468, 33, 251, 321, 19, 433, 319, 56, 456, 111, 417, 197, 382, 260, 89, 420, 467, 65, 258, 83, 419, 387, 227, 243, 437, 458, 207, 205, 340, 128, 330, 31, 277, 42, 76, 363, 301, 198, 366, 457, 175, 200, 339, 193, 82, 70, 138, 18, 255, 219, 15, 187, 435, 364, 98, 52, 405, 259, 289, 186, 165, 298, 459, 131, 220, 460, 11, 470, 35, 143, 79, 409, 385, 240, 191, 326, 32, 217, 206, 355, 291, 297, 370, 454, 27, 328, 64, 373, 155, 397, 447, 428, 129, 411, 295, 344, 85, 208, 24, 465, 60, 377, 139, 179, 136, 39, 93, 231, 54, 96, 442, 362, 257, 271, 398, 429, 300, 396, 113, 161, 49, 211, 120, 264, 195, 176, 170, 449, 380, 270, 100, 78, 451, 302, 84, 69, 127, 26, 325, 95, 347, 7, 23, 292, 174, 201, 16, 241, 399, 250, 44, 436, 126, 337, 17, 275, 81, 421, 395, 323, 124, 288, 149, 57, 349, 145, 406, 158, 173, 455, 327, 294, 53, 45, 386, 234, 310, 123, 281, 256, 276, 92, 371, 280, 394, 336, 148, 381, 204, 88, 353, 335, 58, 262, 389, 296, 119, 38, 273, 51, 329, 214, 267, 147, 4, 303, 249, 293, 103, 90, 190, 62, 178, 210, 348, 407, 21, 284, 112, 134, 2, 61, 263, 431, 166, 290, 72, 372, 3, 163, 91, 438, 180, 311, 25, 232, 242, 324, 80, 209, 167, 97, 9, 464, 106, 450, 285, 30, 5, 287, 253, 46, 154, 332, 157, 265, 68, 47, 74, 383, 102, 37, 314, 50, 237, 184, 137, 448, 410, 63, 309, 10, 183, 229, 463, 440, 28, 283, 247, 261, 374, 8, 71, 109, 22, 248, 228, 40, 168, 29, 213, 36, 279, 392, 13, 94, 12, 343, 34, 185, 122, 452, 162, 116, 104, 1, 43, 156, 108, 132, 466, 146, 307, 222, 423, 246, 181, 135, 269, 342, 351, 160, 107, 177, 151 } } } } }, 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 1.33", "10 -0.57", "11 0.42", "14 0.36", "16 0.57", "17 0.11", "18 0.44", "19 0.17", "2 -0.08", "20 -0.11", "21 0.05", "22 0.08", "23 -0.15", "24 -0.15", "25 0.19", "26 -0.15", "27 0.28", "3 -0.19", "4 -0.65", "40 0.37", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 -0.65", "6 -0.57", "7 -0.36", "8 -0.85", "9 -0.49" } }, { 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 { 72, 10, -1 } }, { 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 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 9 donor", "5 2 10 18 19 20 rings", "6 21 22 23 24 25 26 rings", "6 8 11 12 13 14 15 rings" } } }, count { heavy-atom 27, 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 5 } } }