PC-Compounds ::= { { id { id cid 61031 }, 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 }, element { o, 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, h, h } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 13 }, aid2 { 12, 3, 4, 14, 15, 5, 16, 17, 6, 18, 19, 7, 20, 21, 8, 22, 23, 9, 24, 25, 11, 12, 26, 10, 27, 28, 13, 29, 30, 31, 32, 33, 34, 35, 36, 37 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 6, top 11, bottom 12, below 26, 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 }, conformers { { x { { 54538, 10, -4 }, { 4753, 10, -4 }, { -6486, 10, -4 }, { 18932, 10, -4 }, { -20313, 10, -4 }, { 23355, 10, -4 }, { -31127, 10, -4 }, { 37801, 10, -4 }, { -44905, 10, -4 }, { -56064, 10, -4 }, { 42044, 10, -4 }, { 47288, 10, -4 }, { -69817, 10, -4 }, { 2718, 10, -4 }, { 4477, 10, -4 }, { -4479, 10, -4 }, { -6558, 10, -4 }, { 25732, 10, -4 }, { 19505, 10, -4 }, { -22622, 10, -4 }, { -20235, 10, -4 }, { 22348, 10, -4 }, { 16778, 10, -4 }, { -3135, 10, -3 }, { -28711, 10, -4 }, { 38673, 10, -4 }, { -47326, 10, -4 }, { -44574, 10, -4 }, { -53788, 10, -4 }, { -5636, 10, -3 }, { 35651, 10, -4 }, { 52392, 10, -4 }, { 41475, 10, -4 }, { 47406, 10, -4 }, { -77376, 10, -4 }, { -70009, 10, -4 }, { -72593, 10, -4 } }, y { { -9606, 10, -4 }, { -12711, 10, -4 }, { -4034, 10, -4 }, { -9314, 10, -4 }, { -7489, 10, -4 }, { 4887, 10, -4 }, { 1526, 10, -4 }, { 7801, 10, -4 }, { -1717, 10, -4 }, { 7187, 10, -4 }, { 21801, 10, -4 }, { -2164, 10, -4 }, { 3833, 10, -4 }, { -23192, 10, -4 }, { -12088, 10, -4 }, { 6513, 10, -4 }, { -5064, 10, -4 }, { -1669, 10, -3 }, { -1057, 10, -3 }, { -17987, 10, -4 }, { -6378, 10, -4 }, { 6186, 10, -4 }, { 12243, 10, -4 }, { 271, 10, -4 }, { 12033, 10, -4 }, { 6954, 10, -4 }, { -1221, 10, -3 }, { -67, 10, -3 }, { 17672, 10, -4 }, { 6286, 10, -4 }, { 29406, 10, -4 }, { 23818, 10, -4 }, { 22983, 10, -4 }, { -2431, 10, -4 }, { 10496, 10, -4 }, { 498, 10, -3 }, { -6475, 10, -4 } }, z { { -2811, 10, -4 }, { 2708, 10, -4 }, { -3039, 10, -4 }, { -2008, 10, -4 }, { 2526, 10, -4 }, { 1713, 10, -4 }, { -3496, 10, -4 }, { -2578, 10, -4 }, { 2323, 10, -4 }, { -3187, 10, -4 }, { 1757, 10, -4 }, { 3721, 10, -4 }, { 2371, 10, -4 }, { 174, 10, -4 }, { 13661, 10, -4 }, { -857, 10, -4 }, { -13959, 10, -4 }, { 2404, 10, -4 }, { -12889, 10, -4 }, { 354, 10, -4 }, { 13436, 10, -4 }, { 12566, 10, -4 }, { -3046, 10, -4 }, { -14387, 10, -4 }, { -1492, 10, -4 }, { -13475, 10, -4 }, { 225, 10, -4 }, { 13239, 10, -4 }, { -926, 10, -4 }, { -14111, 10, -4 }, { -2843, 10, -4 }, { -1223, 10, -4 }, { 12637, 10, -4 }, { 14759, 10, -4 }, { -1899, 10, -4 }, { 13255, 10, -4 }, { -47, 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 "0000EE6700000014" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 32339, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 15223, 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 { "100836 57 18335142011460860989", "10354089 29 17530683212285960992", "114248 4 12535628271325890319", "12714333 28 17132113541878992259", "12815109 37 9727631709053306671", "13081056 2 18334855021888710052", "13167372 99 18271810073287818769", "13533116 47 17241036609333740291", "14123238 8 10665227051141558023", "14251732 16 18335703901427863235", "14251764 18 18259699026096421042", "14455015 7 10519984894366156789", "15501527 16 18408886261221491291", "17834072 33 18131347544633308055", "17834072 8 18342463634274525982", "17834076 25 18272932713662181739", "20281389 69 18333730213320434709", "20605781 2 18409166627922592225", "20621476 21 12966548938243016405", "20645477 56 18186519891427658247", "20767249 213 18410573994558991789", "212847 35 18341893021983566328", "23402539 116 18202558497485257911", "23402655 69 18131631218095171558", "23557571 272 16950843605190075359", "351380 3 11025794310380798329", "3545911 37 18259987059177112119", "42788 4 18410011035751917783", "449060 50 18334857212696466943", "465052 167 11097851878485385920", "54446538 1 18343302544050236721", "59755656 520 17967529082471384187" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 26166, 10, -2 }, { 1628, 10, -2 }, { 141, 10, -2 }, { 68, 10, -2 }, { 1598, 10, -2 }, { 5, 10, -1 }, { 0, 10, 0 }, { 453, 10, -2 }, { -45, 10, -2 }, { -185, 10, -2 }, { -5, 10, -2 }, { 5, 10, -2 }, { 0, 10, 0 }, { 25, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 470962, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1687, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 20, 500, 110, 464, 282, 137, 277, 196, 275, 9, 164, 256, 23, 142, 208, 30, 332, 520, 374, 86, 489, 15, 4, 179, 6, 268, 80, 2, 77, 149, 234, 14, 372, 72, 205, 452, 107, 257, 296, 62, 176, 161, 97, 71, 52, 348, 32, 453, 59, 393, 65, 461, 47, 498, 56, 188, 1, 456, 44, 102, 45, 199, 37, 154, 513, 3, 290, 356, 426, 58, 491, 224, 274, 443, 36, 150, 447, 99, 34, 195, 10, 429, 133, 473, 477, 304, 307, 207, 445, 339, 134, 403, 98, 170, 258, 434, 427 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "4", "1 -0.57", "12 0.45", "34 0.06", "8 0.06" } }, { 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 { 9, 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 { "3", "1 1 acceptor", "1 11 hydrophobe", "1 13 hydrophobe" } } }, count { heavy-atom 13, 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 2 } } }