PC-Compounds ::= { { id { id cid 24953283 }, 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 }, element { cl, cl, cl, s, o, o, o, n, c, c, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 16, 16, 17, 17, 18, 18, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 27, 27, 28 }, aid2 { 19, 20, 26, 19, 20, 15, 29, 45, 29, 9, 15, 33, 10, 14, 30, 17, 18, 12, 13, 19, 15, 20, 16, 31, 32, 34, 35, 36, 24, 25, 21, 37, 22, 38, 23, 39, 23, 40, 29, 26, 41, 27, 42, 28, 28, 43, 44 }, order { single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 9, above 8, top 10, bottom 14, below 30, parity clockwise, 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 }, conformers { { x { { 56043, 10, -4 }, { 20522, 10, -4 }, { 13794, 10, -4 }, { 41594, 10, -4 }, { 17226, 10, -4 }, { -59995, 10, -4 }, { -6274, 10, -3 }, { 1881, 10, -4 }, { -9945, 10, -4 }, { -22024, 10, -4 }, { 34386, 10, -4 }, { 25586, 10, -4 }, { 33686, 10, -4 }, { -11782, 10, -4 }, { 14577, 10, -4 }, { 22181, 10, -4 }, { -28295, 10, -4 }, { -2706, 10, -3 }, { 43587, 10, -4 }, { 28395, 10, -4 }, { -39601, 10, -4 }, { -38366, 10, -4 }, { -44637, 10, -4 }, { 23165, 10, -4 }, { 10614, 10, -4 }, { 12583, 10, -4 }, { 33, 10, -4 }, { 1017, 10, -4 }, { -56424, 10, -4 }, { -7809, 10, -4 }, { 4299, 10, -3 }, { 3301, 10, -3 }, { 756, 10, -4 }, { -1297, 10, -3 }, { -3085, 10, -4 }, { -20621, 10, -4 }, { -24504, 10, -4 }, { -22291, 10, -4 }, { -44337, 10, -4 }, { -41944, 10, -4 }, { 32191, 10, -4 }, { 9718, 10, -4 }, { -8954, 10, -4 }, { -7307, 10, -4 }, { -67948, 10, -4 } }, y { { -7971, 10, -4 }, { 37217, 10, -4 }, { -4913, 10, -3 }, { 16976, 10, -4 }, { 18458, 10, -4 }, { -1447, 10, -4 }, { -15389, 10, -4 }, { 17397, 10, -4 }, { 19644, 10, -4 }, { 12887, 10, -4 }, { 3153, 10, -4 }, { 14347, 10, -4 }, { -7449, 10, -4 }, { 34762, 10, -4 }, { 17005, 10, -4 }, { -1718, 10, -3 }, { 2758, 10, -4 }, { 16699, 10, -4 }, { 3343, 10, -4 }, { 22666, 10, -4 }, { -3557, 10, -4 }, { 10382, 10, -4 }, { 254, 10, -4 }, { -27484, 10, -4 }, { -15808, 10, -4 }, { -36414, 10, -4 }, { -24739, 10, -4 }, { -35043, 10, -4 }, { -6336, 10, -4 }, { 15462, 10, -4 }, { -1325, 10, -3 }, { -2837, 10, -4 }, { 16228, 10, -4 }, { 40028, 10, -4 }, { 3913, 10, -3 }, { 36847, 10, -4 }, { -331, 10, -4 }, { 24538, 10, -4 }, { -11428, 10, -4 }, { 13652, 10, -4 }, { -28573, 10, -4 }, { -7946, 10, -4 }, { -23704, 10, -4 }, { -41932, 10, -4 }, { -5958, 10, -4 } }, z { { 13515, 10, -4 }, { 15618, 10, -4 }, { 13907, 10, -4 }, { 20313, 10, -4 }, { -21126, 10, -4 }, { 2157, 10, -3 }, { 3828, 10, -4 }, { -3787, 10, -4 }, { -11929, 10, -4 }, { -6381, 10, -4 }, { -108, 10, -4 }, { 392, 10, -4 }, { -10485, 10, -4 }, { -13929, 10, -4 }, { -9222, 10, -4 }, { -8656, 10, -4 }, { -13639, 10, -4 }, { 6057, 10, -4 }, { 10143, 10, -4 }, { 11006, 10, -4 }, { -8459, 10, -4 }, { 11235, 10, -4 }, { 3979, 10, -4 }, { 696, 10, -4 }, { -16331, 10, -4 }, { 2372, 10, -4 }, { -14655, 10, -4 }, { -5303, 10, -4 }, { 9377, 10, -4 }, { -21855, 10, -4 }, { -10958, 10, -4 }, { -20427, 10, -4 }, { 6246, 10, -4 }, { -4392, 10, -4 }, { -18963, 10, -4 }, { -20057, 10, -4 }, { -23344, 10, -4 }, { 1188, 10, -3 }, { -14268, 10, -4 }, { 20958, 10, -4 }, { 6656, 10, -4 }, { -23768, 10, -4 }, { -20663, 10, -4 }, { -4113, 10, -4 }, { 25124, 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 "017CC1C300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 667436, 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 { 40654, 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 { "10076449 9 18200886063728997470", "114674 6 18409173190174081035", "11828532 37 16661787629572551627", "12035758 1 18200295673033803970", "12422481 6 18411978096123928667", "12596602 18 17275112747459957619", "12633257 1 18130495440143804392", "12925494 130 18057047892111174225", "13140716 1 18267578190297025190", "13583140 156 18202278066312967053", "14178342 30 18266178323059094604", "14341114 328 17274820311083525337", "14863182 85 18261966226956084724", "14866123 147 18266150926280468858", "15324884 4 17899658403169291388", "15338160 23 17192611107097708472", "16112460 7 18200311147368760160", "17809404 112 17896307018343179127", "19301679 30 18188226359824162457", "1979834 28 18339092557272119145", "20511986 3 17703495671939406173", "20764821 26 18043834158557047747", "20775530 9 17903082131288828463", "21197605 99 18055075616979192951", "22956985 138 18116430336967065202", "23559900 14 18044095648786744749", "3178227 256 18411140234183133632", "3737641 26 18196381316427077510", "392239 28 18272358802250776502", "427121 178 18059575827808067580", "4340502 62 17846782948506259193", "465052 167 17822015340820386649", "469060 322 17970045920237010887", "5309563 4 18335989688150663173", "563151 40 17829614204095417768", "86090 222 18188507846994938571" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58368, 10, -2 }, { 1097, 10, -2 }, { 518, 10, -2 }, { 192, 10, -2 }, { 1296, 10, -2 }, { 391, 10, -2 }, { 13, 10, -2 }, { 28, 10, -2 }, { 7, 10, 0 }, { -35, 10, -1 }, { 91, 10, -2 }, { 1, 10, -2 }, { -44, 10, -2 }, { 117, 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 { 1220106, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3326, 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, 108, 284, 150, 2, 380, 324, 345, 355, 262, 278, 151, 158, 107, 113, 142, 208, 41, 385, 271, 304, 349, 251, 311, 88, 297, 224, 363, 295, 231, 296, 177, 193, 91, 389, 279, 200, 332, 196, 60, 274, 343, 218, 82, 272, 397, 70, 233, 330, 246, 391, 118, 72, 154, 336, 114, 161, 289, 187, 275, 316, 132, 351, 80, 283, 39, 136, 400, 235, 294, 176, 337, 152, 53, 47, 366, 395, 229, 162, 98, 247, 270, 135, 207, 37, 339, 212, 300, 308, 119, 370, 71, 92, 328, 383, 374, 147, 26, 146, 195, 335, 110, 353, 267, 191, 201, 3, 171, 291, 19, 256, 399, 392, 372, 329, 24, 166, 365, 293, 137, 377, 249, 245, 261, 230, 303, 225, 153, 87, 57, 214, 36, 16, 44, 188, 260, 140, 312, 327, 321, 367, 86, 305, 182, 290, 350, 73, 109, 301, 248, 315, 85, 310, 145, 69, 276, 199, 172, 309, 168, 331, 106, 112, 25, 51, 134, 180, 179, 368, 264, 185, 220, 269, 387, 334, 346, 266, 190, 299, 326, 120, 222, 68, 281, 242, 206, 307, 221, 127, 178, 282, 215, 174, 67, 159, 56, 90, 12, 197, 314, 5, 236, 160, 292, 333, 369, 21, 219, 323, 213, 165, 352, 277, 359, 241, 259, 398, 322, 33, 83, 125, 234, 250, 386, 128, 390, 287, 55, 131, 216, 46, 358, 244, 364, 105, 394, 325, 217, 356, 340, 64, 63, 354, 8, 148, 254, 265, 371, 243, 95, 319, 362, 184, 357, 257, 104, 66, 183, 226, 181, 210, 89, 347, 238, 263, 43, 31, 20, 27, 202, 376, 361, 302, 341, 255, 388, 313, 96, 373, 381, 149, 240, 11, 198, 100, 360, 189, 14, 164, 285, 111, 211, 103, 54, 59, 167, 123, 81, 186, 173, 252, 203, 286, 288, 401, 129, 65, 320, 40, 170, 62, 93, 143, 258, 223, 130, 61, 38, 348, 163, 76, 4, 77, 239, 84, 227, 192, 9, 99, 306, 58, 97, 7, 122, 342, 32, 237, 382, 116, 117, 48, 45, 102, 205, 298, 155, 35, 15, 156, 379, 138, 30, 139, 280, 318, 74, 228, 204, 115, 10, 232, 144, 344, 28, 79, 141, 268, 6, 34, 75, 378, 175, 169, 375, 393, 22, 133, 157, 13, 124, 121, 194, 396, 126, 17, 78, 49, 273, 94, 384, 42, 317, 23, 18, 101, 29, 52, 50, 209, 338, 253 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.12", "10 -0.14", "11 -0.18", "12 -0.09", "13 0.32", "15 0.72", "16 -0.14", "17 -0.15", "18 -0.15", "19 0.16", "2 -0.12", "20 0.16", "21 -0.15", "22 -0.15", "23 0.09", "24 -0.15", "25 -0.15", "26 0.18", "27 -0.15", "28 -0.15", "29 0.63", "3 -0.18", "33 0.37", "37 0.15", "38 0.15", "39 0.15", "4 -0.08", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.5", "5 -0.57", "6 -0.65", "7 -0.57", "8 -0.73", "9 0.44" } }, { 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 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "3 6 7 29 anion", "5 4 11 12 19 20 rings", "6 10 17 18 21 22 23 rings", "6 16 24 25 26 27 28 rings" } } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }