PC-Compounds ::= { { id { id cid 68118423 }, 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 }, element { s, s, o, o, o, o, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 14, 15, 15, 15 }, aid2 { 8, 11, 4, 10, 13, 25, 14, 13, 14, 8, 9, 18, 10, 16, 11, 13, 17, 12, 19, 20, 21, 22, 23, 24, 15, 26, 27, 28 }, order { single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 1, top 7, bottom 10, below 16, parity any, type tetrahedral }, tetrahedral { center 9, above 7, top 11, bottom 13, below 17, parity any, type tetrahedral }, tetrahedral { center 10, above 2, top 8, bottom 12, below 19, 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 }, conformers { { x { { -4233, 10, -4 }, { 23129, 10, -4 }, { -47297, 10, -4 }, { 35249, 10, -4 }, { -36261, 10, -4 }, { 28981, 10, -4 }, { -15205, 10, -4 }, { -3918, 10, -4 }, { -26066, 10, -4 }, { 933, 10, -3 }, { -2041, 10, -3 }, { 9918, 10, -4 }, { -36797, 10, -4 }, { 36101, 10, -4 }, { 47477, 10, -4 }, { -5462, 10, -4 }, { -30196, 10, -4 }, { -18076, 10, -4 }, { 10539, 10, -4 }, { -1911, 10, -3 }, { -26657, 10, -4 }, { 8313, 10, -4 }, { 1959, 10, -3 }, { 2296, 10, -4 }, { -54455, 10, -4 }, { 56854, 10, -4 }, { 4566, 10, -3 }, { 48223, 10, -4 } }, y { { -12483, 10, -4 }, { 4673, 10, -4 }, { -7774, 10, -4 }, { 4697, 10, -4 }, { 7098, 10, -4 }, { -16413, 10, -4 }, { 8195, 10, -4 }, { 5328, 10, -4 }, { -796, 10, -4 }, { 9254, 10, -4 }, { -14893, 10, -4 }, { 24208, 10, -4 }, { 161, 10, -4 }, { -646, 10, -3 }, { -4796, 10, -4 }, { 10709, 10, -4 }, { 259, 10, -3 }, { 1793, 10, -3 }, { 3904, 10, -4 }, { -19553, 10, -4 }, { -21418, 10, -4 }, { 30195, 10, -4 }, { 27063, 10, -4 }, { 2713, 10, -3 }, { -7298, 10, -4 }, { -3629, 10, -4 }, { 3863, 10, -4 }, { -13703, 10, -4 } }, z { { -12926, 10, -4 }, { -13789, 10, -4 }, { 2812, 10, -4 }, { -2418, 10, -4 }, { 16103, 10, -4 }, { 5027, 10, -4 }, { -149, 10, -4 }, { -913, 10, -3 }, { -4289, 10, -4 }, { -2747, 10, -4 }, { -5227, 10, -4 }, { 198, 10, -4 }, { 6057, 10, -4 }, { 5421, 10, -4 }, { 15058, 10, -4 }, { -18572, 10, -4 }, { -13886, 10, -4 }, { -1082, 10, -4 }, { 6756, 10, -4 }, { 4599, 10, -4 }, { -11396, 10, -4 }, { -8841, 10, -4 }, { 4492, 10, -4 }, { 75, 10, -2 }, { 9502, 10, -4 }, { 9566, 10, -4 }, { 21475, 10, -4 }, { 21363, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "040F679700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 180341, 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 { 40651, 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 { "10130415 120 18411986883447616196", "11132069 177 18271805700652077495", "12251169 10 18343021120496673295", "124424 183 18186796959704587445", "12553582 1 18410007745743717908", "12644460 14 18262524813713752520", "12892183 10 17775002362547256730", "13705890 14 16298385764779439692", "14178342 30 17846777446558623814", "14252887 29 18341333306172134814", "15375462 189 18334007303061267408", "17041 49 18342459274297469652", "17834074 16 16443069417029728075", "17862501 102 18272932765165067623", "1813 80 17895481328297853582", "18186145 218 13326583950978058245", "193927 3 17603871036138170906", "20112054 13 16773793705834504380", "20432913 95 18040999535469301850", "20645477 70 17530681039027370998", "20671657 53 16370725898824603108", "212916 134 17489588931107236987", "21501502 16 17984701379105197877", "22094290 60 14562525163540611367", "2255824 54 18117848913177677836", "22926399 37 11455890273686008795", "231179 274 13758352285081849250", "23382010 3 8862643686578196052", "23402539 116 17560795555264947533", "23402655 69 9079127652015719867", "23463225 33 18409733962573373468", "2748010 2 17839759070754619397", "4072396 5 18342175523425539429", "42 15 18259985972260041069", "474 4 12895070747191373418", "4990 188 14273455898492315836", "548570 60 14692569909684277683", "83771 10 18113051632265660244", "90316 7 18340488876409368093" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 28793, 10, -2 }, { 85, 10, -1 }, { 17, 10, -1 }, { 135, 10, -2 }, { 26, 10, -2 }, { 43, 10, -2 }, { 9, 10, -2 }, { -201, 10, -2 }, { 458, 10, -2 }, { 38, 10, -2 }, { -1, 10, -1 }, { 44, 10, -2 }, { -8, 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 { 546123, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1789, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 57, 164, 48, 252, 185, 295, 378, 98, 383, 10, 171, 232, 7, 196, 87, 115, 379, 396, 314, 234, 246, 120, 210, 228, 390, 224, 303, 42, 50, 126, 373, 336, 385, 348, 59, 350, 325, 109, 334, 148, 360, 102, 16, 190, 76, 250, 370, 282, 180, 328, 257, 40, 352, 299, 131, 262, 169, 116, 347, 170, 223, 60, 162, 64, 238, 66, 22, 91, 12, 124, 136, 108, 205, 201, 391, 206, 187, 342, 176, 380, 129, 28, 73, 75, 343, 160, 139, 280, 349, 159, 11, 332, 199, 83, 275, 309, 8, 354, 213, 99, 15, 92, 305, 272, 77, 49, 197, 43, 211, 240, 26, 337, 381, 382, 188, 294, 67, 279, 100, 104, 316, 46, 260, 312, 287, 112, 105, 245, 6, 33, 212, 315, 285, 156, 321, 84, 359, 44, 72, 37, 140, 74, 289, 393, 150, 178, 330, 356, 387, 361, 24, 152, 368, 111, 320, 364, 14, 363, 198, 322, 157, 13, 317, 371, 204, 55, 38, 323, 369, 97, 141, 82, 300, 249, 21, 179, 292, 35, 96, 65, 283, 184, 384, 54, 53, 290, 256, 226, 341, 331, 94, 278, 267, 277, 308, 113, 34, 329, 217, 268, 306, 25, 39, 56, 117, 247, 326, 219, 31, 86, 68, 149, 18, 394, 71, 274, 258, 36, 230, 127, 221, 114, 3, 318, 123, 167, 310, 63, 30, 338, 327, 166, 293, 239, 357, 259, 47, 276, 333, 52, 70, 358, 62, 254, 302, 193, 271, 214, 79, 174, 163, 266, 145, 137, 153, 367, 69, 297, 151, 101, 121, 286, 345, 269, 218, 261, 203, 395, 209, 229, 9, 51, 130, 45, 273, 235, 80, 128, 227, 242, 200, 88, 202, 304, 222, 251, 41, 165, 301, 135, 298, 397, 253, 208, 147, 118, 248, 255, 181, 29, 175, 307, 155, 183, 78, 263, 362, 182, 189, 339, 20, 231, 5, 311, 161, 125, 244, 215, 61, 119, 168, 392, 233, 386, 132, 324, 355, 81, 351, 58, 296, 335, 236, 90, 376, 216, 32, 375, 144, 110, 207, 319, 19, 95, 143, 377, 389, 195, 23, 353, 158, 134, 106, 194, 17, 4, 291, 85, 237, 243, 225, 241, 288, 220, 284, 89, 346, 281, 122, 265, 103, 374, 340, 366, 172, 186, 93, 264, 388, 270, 154, 191, 2, 192, 142, 133, 27, 344, 372, 146, 107, 173, 177, 138, 313, 365 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.46", "10 0.23", "11 0.23", "13 0.66", "14 0.66", "15 0.06", "18 0.36", "2 -0.22", "25 0.5", "3 -0.65", "4 -0.16", "5 -0.57", "6 -0.57", "7 -0.9", "8 0.5", "9 0.33" } }, { 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 { 6, 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 12 hydrophobe", "1 3 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 7 donor", "3 3 5 13 anion", "5 1 7 8 9 11 rings" } } }, count { heavy-atom 15, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }