PC-Compounds ::= { { id { id cid 3052777 }, 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 }, element { cl, cl, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 14, 14, 15, 15, 16, 16, 17, 17, 19, 19, 19, 20, 21, 21, 23, 23, 24, 24, 25 }, aid2 { 18, 20, 13, 19, 22, 8, 9, 13, 11, 12, 13, 22, 11, 26, 27, 10, 14, 12, 15, 28, 29, 16, 17, 30, 18, 31, 20, 21, 18, 32, 22, 33, 34, 23, 24, 35, 25, 36, 25, 37, 38 }, order { single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { -17562, 10, -4 }, { -6136, 10, -4 }, { 36849, 10, -4 }, { 46994, 10, -4 }, { 15932, 10, -4 }, { -1027, 10, -3 }, { 28823, 10, -4 }, { 13946, 10, -4 }, { 7796, 10, -4 }, { -6288, 10, -4 }, { 551, 10, -4 }, { -13327, 10, -4 }, { 26776, 10, -4 }, { 13643, 10, -4 }, { -14101, 10, -4 }, { -24387, 10, -4 }, { 5865, 10, -4 }, { -7995, 10, -4 }, { 47236, 10, -4 }, { -22034, 10, -4 }, { -37316, 10, -4 }, { 41309, 10, -4 }, { -32685, 10, -4 }, { -47967, 10, -4 }, { -45653, 10, -4 }, { 21834, 10, -4 }, { 15197, 10, -4 }, { 274, 10, -4 }, { -84, 10, -3 }, { 2447, 10, -3 }, { -24934, 10, -4 }, { 10814, 10, -4 }, { 49, 10, -1 }, { 56247, 10, -4 }, { -39302, 10, -4 }, { -31052, 10, -4 }, { -58067, 10, -4 }, { -53948, 10, -4 } }, y { { -44719, 10, -4 }, { 24327, 10, -4 }, { 9017, 10, -4 }, { 11771, 10, -4 }, { -174, 10, -4 }, { 7077, 10, -4 }, { 4471, 10, -4 }, { 444, 10, -3 }, { -10568, 10, -4 }, { -10085, 10, -4 }, { 985, 10, -4 }, { 1773, 10, -4 }, { 422, 10, -3 }, { -21885, 10, -4 }, { -20654, 10, -4 }, { 8005, 10, -4 }, { -3235, 10, -3 }, { -31755, 10, -4 }, { 13103, 10, -4 }, { 18226, 10, -4 }, { 3284, 10, -4 }, { 9837, 10, -4 }, { 23767, 10, -4 }, { 8825, 10, -4 }, { 19066, 10, -4 }, { 121, 10, -4 }, { 15349, 10, -4 }, { 5149, 10, -4 }, { -9829, 10, -4 }, { -22797, 10, -4 }, { -20402, 10, -4 }, { -40933, 10, -4 }, { 23828, 10, -4 }, { 723, 10, -3 }, { -4599, 10, -4 }, { 31753, 10, -4 }, { 5186, 10, -4 }, { 23384, 10, -4 } }, z { { 12314, 10, -4 }, { 978, 10, -3 }, { -9809, 10, -4 }, { 23126, 10, -4 }, { -8905, 10, -4 }, { -21454, 10, -4 }, { 10748, 10, -4 }, { -2276, 10, -3 }, { -3938, 10, -4 }, { -4421, 10, -4 }, { -29096, 10, -4 }, { -10077, 10, -4 }, { -1993, 10, -4 }, { 2103, 10, -4 }, { 52, 10, -3 }, { -2259, 10, -4 }, { 7124, 10, -4 }, { 6281, 10, -4 }, { -92, 10, -3 }, { 6896, 10, -4 }, { -4369, 10, -4 }, { 12466, 10, -4 }, { 13996, 10, -4 }, { 2732, 10, -4 }, { 11914, 10, -4 }, { -29053, 10, -4 }, { -23037, 10, -4 }, { -39234, 10, -4 }, { -30327, 10, -4 }, { 2758, 10, -4 }, { -122, 10, -4 }, { 11597, 10, -4 }, { -1958, 10, -4 }, { -2798, 10, -4 }, { -11583, 10, -4 }, { 21187, 10, -4 }, { 109, 10, -3 }, { 17436, 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 "002E94E900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 911444, 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 { 35537, 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 { "10064457 181 18335998470931755634", "10165383 225 18189916239880114606", "1100329 8 18194687188442156465", "11578080 2 17124572047100098614", "11725454 13 17704067404435997184", "12422481 6 17604418592321927250", "12549972 3 18130518495966092890", "12633257 1 18261382391120320436", "12788726 201 17613180849655607246", "13140716 1 17760098706283236187", "13583140 156 17703512207458026222", "13965767 371 17969217833035086497", "13994607 96 17985541393447171716", "14341114 328 18272932687586663425", "14468879 13 17489305334469358164", "14787075 74 18270674385450727613", "15295992 7 18060412547846348176", "15338160 23 18049724315403672968", "15475509 84 17102305979403961883", "20642791 105 17970339537392500707", "20739085 24 17897458189399682863", "21033648 29 18262230019684871708", "21756936 100 18201708596672400384", "22149856 69 17974042508562165929", "23419403 2 17255928673993290423", "23557571 272 18198640997210566342", "23559900 14 18341623629023835076", "244849 19 17916609608104028702", "2748010 2 17316187039339056406", "2838139 119 17274812545988519040", "298252 57 17060613391292971660", "392239 28 18341899644928424467", "427121 178 18339939120589568767", "4340502 62 18410294688371960665", "469060 322 16589967546856709448", "474 4 18411142419852443293", "58807428 26 18186796967888541434", "59755656 520 18410292506375730046", "7064713 232 18261111885009587573", "7097593 13 17258226164270222995", "9981440 41 17845922018296669458" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49155, 10, -2 }, { 786, 10, -2 }, { 392, 10, -2 }, { 202, 10, -2 }, { 232, 10, -2 }, { 558, 10, -2 }, { 105, 10, -2 }, { -703, 10, -2 }, { -373, 10, -2 }, { -219, 10, -2 }, { -247, 10, -2 }, { 95, 10, -2 }, { -69, 10, -2 }, { -2, 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 { 1070838, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2689, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 26, 39, 27, 31, 29, 38, 8, 33, 43, 2, 23, 3, 24, 7, 41, 28, 40, 35, 42, 4, 21, 30, 22, 5, 32, 6, 25, 34, 9, 10, 19, 20, 11, 36, 12, 37, 45, 15, 14, 44, 13, 16, 18, 17 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.18", "10 0.09", "11 0.25", "12 0.28", "13 0.65", "14 -0.15", "15 -0.15", "16 0.09", "17 -0.15", "18 0.18", "19 0.34", "2 -0.18", "20 0.18", "21 -0.15", "22 0.72", "23 -0.15", "24 -0.15", "25 -0.15", "3 -0.43", "30 0.15", "31 0.15", "32 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.57", "5 -0.52", "6 -0.7", "7 -0.66", "8 0.37", "9 0.1" } }, { 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 { 3, 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 { "7", "1 4 acceptor", "1 6 acceptor", "1 7 donor", "5 3 7 13 19 22 rings", "6 16 20 21 23 24 25 rings", "6 9 10 14 15 17 18 rings", "7 5 6 8 9 10 11 12 rings" } } }, count { heavy-atom 25, 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 } } }