PC-Compound ::= { id { id cid 5533 }, 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, 48 }, element { cl, o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 19, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 20, 18, 8, 9, 12, 10, 11, 15, 7, 14, 18, 18, 19, 23, 19, 10, 27, 28, 11, 29, 30, 31, 32, 33, 34, 13, 35, 36, 14, 37, 38, 39, 40, 16, 17, 20, 41, 21, 42, 24, 22, 22, 43, 44, 25, 45, 26, 46, 26, 47, 48 }, order { single, double, single, single, single, single, single, 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, single, double, single, single, double, single, single, single, double, single, double, 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, 48 }, conformers { { x { { 75278, 10, -4 }, { -52348, 10, -4 }, { 2688, 10, -4 }, { 30131, 10, -4 }, { -31704, 10, -4 }, { -4982, 10, -3 }, { -27699, 10, -4 }, { 9612, 10, -4 }, { 12091, 10, -4 }, { 21098, 10, -4 }, { 23671, 10, -4 }, { -8599, 10, -4 }, { -16434, 10, -4 }, { -22285, 10, -4 }, { 43176, 10, -4 }, { 51874, 10, -4 }, { 48012, 10, -4 }, { -45628, 10, -4 }, { -38666, 10, -4 }, { 6488, 10, -3 }, { 61018, 10, -4 }, { 69452, 10, -4 }, { -62418, 10, -4 }, { -40372, 10, -4 }, { -642, 10, -2 }, { -52808, 10, -4 }, { 13512, 10, -4 }, { 2613, 10, -4 }, { 7396, 10, -4 }, { 16051, 10, -4 }, { 17138, 10, -4 }, { 26324, 10, -4 }, { 30828, 10, -4 }, { 19923, 10, -4 }, { -5149, 10, -4 }, { -15364, 10, -4 }, { -10539, 10, -4 }, { -24749, 10, -4 }, { -14478, 10, -4 }, { -27611, 10, -4 }, { 48432, 10, -4 }, { 41695, 10, -4 }, { 6457, 10, -3 }, { 79558, 10, -4 }, { -70524, 10, -4 }, { -31748, 10, -4 }, { -74011, 10, -4 }, { -54652, 10, -4 } }, y { { 17428, 10, -4 }, { -20684, 10, -4 }, { -9158, 10, -4 }, { -3393, 10, -4 }, { -9567, 10, -4 }, { 2619, 10, -4 }, { 3609, 10, -4 }, { 1534, 10, -4 }, { -2, 10, 0 }, { 7304, 10, -4 }, { -14952, 10, -4 }, { -14217, 10, -4 }, { -24972, 10, -4 }, { -20308, 10, -4 }, { 11, 10, -3 }, { 6337, 10, -4 }, { -2496, 10, -4 }, { -10499, 10, -4 }, { 10303, 10, -4 }, { 9813, 10, -4 }, { 984, 10, -4 }, { 7136, 10, -4 }, { 7548, 10, -4 }, { 24991, 10, -4 }, { 2083, 10, -3 }, { 29699, 10, -4 }, { -2187, 10, -4 }, { 9671, 10, -4 }, { -28001, 10, -4 }, { -24465, 10, -4 }, { 12545, 10, -4 }, { 14749, 10, -4 }, { -23174, 10, -4 }, { -12173, 10, -4 }, { -18466, 10, -4 }, { -599, 10, -3 }, { -34074, 10, -4 }, { -28062, 10, -4 }, { -17175, 10, -4 }, { -28729, 10, -4 }, { 8347, 10, -4 }, { -7161, 10, -4 }, { -1071, 10, -4 }, { 9799, 10, -4 }, { 445, 10, -4 }, { 31429, 10, -4 }, { 25174, 10, -4 }, { 40376, 10, -4 } }, z { { 14701, 10, -4 }, { -1907, 10, -4 }, { 6862, 10, -4 }, { 143, 10, -3 }, { -4653, 10, -4 }, { -1781, 10, -4 }, { -4947, 10, -4 }, { 14162, 10, -4 }, { 3782, 10, -4 }, { 5856, 10, -4 }, { -4862, 10, -4 }, { 14666, 10, -4 }, { 7085, 10, -4 }, { -6231, 10, -4 }, { -2228, 10, -4 }, { 6948, 10, -4 }, { -15206, 10, -4 }, { -2664, 10, -4 }, { -3224, 10, -4 }, { 3296, 10, -4 }, { -18859, 10, -4 }, { -9608, 10, -4 }, { 142, 10, -4 }, { -2665, 10, -4 }, { 68, 10, -3 }, { -774, 10, -4 }, { 23732, 10, -4 }, { 16426, 10, -4 }, { -2009, 10, -4 }, { 13003, 10, -4 }, { -2939, 10, -4 }, { 11971, 10, -4 }, { -6113, 10, -4 }, { -14798, 10, -4 }, { 24189, 10, -4 }, { 1727, 10, -3 }, { 56, 10, -2 }, { 13574, 10, -4 }, { -13242, 10, -4 }, { -108, 10, -2 }, { 17079, 10, -4 }, { -22723, 10, -4 }, { -28915, 10, -4 }, { -12599, 10, -4 }, { 116, 10, -3 }, { -3768, 10, -4 }, { 2188, 10, -4 }, { -281, 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 "0000159D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 712741, 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 { 35644, 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 { "10 15 12252190701331225166", "10087517 78 18333726935738122765", "10280341 67 18338503149888677225", "10411042 1 17905326587748382099", "10670039 82 18408598176247940149", "10835480 77 17846495959287646664", "11475781 23 18272089384096617740", "11497681 19 16915083274267363263", "11823591 26 17968089803235986659", "12293681 160 18060421291756600962", "12390115 104 18340774750122991475", "12788726 201 17416969434955903449", "12838862 33 18188474818928547093", "12895836 83 18272649039367193479", "12895837 130 18340487884419142020", "13073987 5 18261108569284942082", "13690498 29 17345461764721489071", "13914758 101 18408884023965835362", "14294032 229 17968096353357175532", "14556957 393 15697731388514744536", "14840074 17 17095531690358491413", "14931854 50 18130499722527080217", "15183329 4 17632583708043955466", "1577012 14 18186235121614815578", "17913733 40 14923941245614076656", "18608769 82 18410577331791240451", "18769570 83 18113897178461967628", "20281389 69 18334292054961037352", "21033648 29 18200020867930307416", "21304304 249 8862650314114121881", "21315759 40 17095515249171174554", "21424621 283 18261110777277342682", "21756936 100 18333446560737276555", "21859007 373 18342167900106911840", "22393880 68 17917703638979027070", "23198884 109 18408045121292806070", "23559900 14 17703501181543709609", "23569914 152 17053036446655740598", "249057 25 17313386794035230230", "2838139 119 18408881862853142316", "3009799 131 17775004609442679242", "312425 54 11170179939503898853", "3610482 184 18041572415640637654", "392239 28 15213312927851904165", "4073 2 18186807980200707730", "4098825 35 18340772541766639446", "44249763 50 17988629857385018846", "445580 204 18334858315949108897", "5104073 3 17968094187986432347", "5283173 99 18341894104273146560", "5385378 56 17895189962022393026", "543368 44 18409727327724815005", "59682541 52 17059776602983464780", "636775 72 18339637940736356504", "7808743 9 18335416846998348227" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50616, 10, -2 }, { 2081, 10, -2 }, { 268, 10, -2 }, { 127, 10, -2 }, { 1248, 10, -2 }, { 25, 10, -2 }, { -5, 10, -2 }, { 1391, 10, -2 }, { -26, 10, -1 }, { -434, 10, -2 }, { 28, 10, -2 }, { 229, 10, -2 }, { -3, 10, -2 }, { 109, 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 { 1075234, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2837, 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, 52, 304, 55, 179, 333, 262, 341, 83, 29, 243, 335, 54, 156, 323, 165, 46, 253, 82, 201, 26, 61, 37, 337, 235, 18, 320, 309, 191, 218, 174, 347, 185, 316, 352, 233, 288, 101, 296, 45, 126, 303, 47, 263, 340, 42, 283, 267, 98, 275, 147, 28, 317, 244, 216, 207, 334, 41, 170, 63, 79, 199, 306, 344, 93, 242, 99, 31, 312, 292, 115, 271, 348, 122, 56, 237, 224, 231, 330, 324, 39, 331, 117, 270, 305, 112, 50, 187, 196, 359, 332, 24, 281, 229, 212, 163, 208, 190, 157, 144, 129, 325, 140, 217, 183, 266, 214, 100, 265, 236, 119, 193, 182, 131, 81, 211, 173, 142, 111, 277, 206, 225, 118, 167, 254, 22, 205, 351, 123, 34, 287, 70, 315, 345, 164, 125, 255, 291, 197, 192, 264, 346, 68, 269, 322, 171, 338, 71, 227, 53, 261, 49, 257, 238, 138, 67, 215, 248, 80, 300, 230, 151, 92, 298, 301, 259, 96, 110, 65, 175, 72, 168, 239, 307, 97, 40, 260, 107, 220, 339, 209, 213, 232, 350, 78, 357, 153, 43, 250, 210, 154, 349, 149, 329, 27, 95, 251, 162, 130, 313, 85, 180, 148, 356, 87, 23, 188, 319, 272, 328, 134, 152, 38, 32, 59, 310, 76, 252, 302, 91, 116, 159, 127, 143, 132, 58, 221, 86, 120, 245, 158, 128, 297, 19, 88, 314, 194, 146, 308, 69, 327, 178, 36, 294, 77, 141, 2, 33, 74, 150, 358, 121, 195, 60, 90, 311, 226, 184, 282, 284, 133, 94, 279, 169, 256, 113, 160, 109, 135, 186, 176, 75, 73, 13, 66, 299, 342, 293, 280, 8, 145, 268, 57, 278, 247, 108, 219, 177, 189, 276, 321, 44, 64, 89, 155, 274, 30, 136, 222, 354, 103, 285, 35, 202, 241, 84, 124, 104, 318, 21, 106, 102, 240, 137, 234, 10, 353, 228, 249, 161, 114, 204, 6, 5, 258, 12, 139, 105, 273, 246, 343, 7, 336, 355, 326, 200, 20, 9, 48, 289, 223, 181, 3, 166, 172, 203, 198, 295, 11, 290, 15, 4, 14, 17, 25, 62, 51, 286, 16 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "33", "1 -0.18", "10 0.37", "11 0.37", "12 0.27", "14 0.3", "15 0.1", "16 -0.15", "17 -0.15", "18 0.69", "19 0.5", "2 -0.57", "20 0.18", "21 -0.15", "22 -0.15", "23 -0.04", "24 -0.14", "25 -0.15", "26 -0.15", "3 -0.81", "4 -0.84", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.3", "6 -0.23", "7 -0.51", "8 0.27", "9 0.27" } }, { 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 { 62, 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 2 acceptor", "1 3 cation", "1 4 cation", "5 5 6 7 18 19 rings", "6 15 16 17 20 21 22 rings", "6 3 4 8 9 10 11 rings", "6 6 19 23 24 25 26 rings" } } }, count { heavy-atom 26, 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 1 } }