PC-Compounds ::= { { id { id cid 645183 }, 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 }, element { s, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 14, 14, 14, 15, 16, 16, 17, 17, 18, 19, 19, 20 }, aid2 { 13, 15, 10, 11, 12, 12, 13, 14, 6, 13, 15, 18, 20, 9, 10, 12, 21, 11, 22, 23, 24, 25, 26, 27, 28, 29, 30, 16, 17, 18, 19, 31, 32, 20, 33, 34 }, order { single, single, single, single, double, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 10, bottom 12, below 21, 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 }, conformers { { x { { 10661, 10, -4 }, { -55132, 10, -4 }, { -27162, 10, -4 }, { -15239, 10, -4 }, { -77, 10, -4 }, { 13573, 10, -4 }, { 54027, 10, -4 }, { -39886, 10, -4 }, { -50147, 10, -4 }, { -4617, 10, -3 }, { -56082, 10, -4 }, { -26843, 10, -4 }, { -2408, 10, -4 }, { -16135, 10, -4 }, { 20324, 10, -4 }, { 34672, 10, -4 }, { 42914, 10, -4 }, { 40654, 10, -4 }, { 56722, 10, -4 }, { 61734, 10, -4 }, { -38815, 10, -4 }, { -57957, 10, -4 }, { -46305, 10, -4 }, { -52155, 10, -4 }, { -38923, 10, -4 }, { -50672, 10, -4 }, { -66575, 10, -4 }, { -9556, 10, -4 }, { -13691, 10, -4 }, { -25961, 10, -4 }, { 38807, 10, -4 }, { 35133, 10, -4 }, { 63354, 10, -4 }, { 72432, 10, -4 } }, y { { 11333, 10, -4 }, { -573, 10, -4 }, { -13457, 10, -4 }, { 676, 10, -3 }, { -11735, 10, -4 }, { -13807, 10, -4 }, { 12846, 10, -4 }, { 5808, 10, -4 }, { -3615, 10, -4 }, { 9926, 10, -4 }, { -10123, 10, -4 }, { -1265, 10, -4 }, { 681, 10, -4 }, { 21276, 10, -4 }, { -2599, 10, -4 }, { -1298, 10, -4 }, { -12295, 10, -4 }, { 10944, 10, -4 }, { -10736, 10, -4 }, { 1928, 10, -4 }, { 1404, 10, -3 }, { 2202, 10, -4 }, { -10922, 10, -4 }, { 19018, 10, -4 }, { 11629, 10, -4 }, { -19147, 10, -4 }, { -12855, 10, -4 }, { 26796, 10, -4 }, { 23414, 10, -4 }, { 25434, 10, -4 }, { -22156, 10, -4 }, { 20075, 10, -4 }, { -19164, 10, -4 }, { 3674, 10, -4 } }, z { { 258, 10, -3 }, { -12549, 10, -4 }, { 558, 10, -4 }, { 3101, 10, -4 }, { -456, 10, -4 }, { -1417, 10, -4 }, { -3482, 10, -4 }, { 4587, 10, -4 }, { 10399, 10, -4 }, { -8583, 10, -4 }, { -1921, 10, -4 }, { 2415, 10, -4 }, { 1561, 10, -4 }, { 5372, 10, -4 }, { -16, 10, -4 }, { -463, 10, -4 }, { 1588, 10, -4 }, { -2937, 10, -4 }, { 1105, 10, -4 }, { -1441, 10, -4 }, { 11671, 10, -4 }, { 1546, 10, -3 }, { 1758, 10, -3 }, { -7367, 10, -4 }, { -16605, 10, -4 }, { -4925, 10, -4 }, { -454, 10, -4 }, { -1412, 10, -4 }, { 15824, 10, -4 }, { 3155, 10, -4 }, { 3601, 10, -4 }, { -4888, 10, -4 }, { 2679, 10, -4 }, { -1918, 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 "0009D83F00000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 637826, 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 { 35524, 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 { "10366900 7 17917990576937529507", "10968037 39 18411702101504070119", "11089746 13 14057003844904608732", "11287383 113 18040438810535721520", "11315181 36 18410296912643105529", "12091667 2 17748547039346915251", "12107183 9 17616251378052607024", "12166972 35 18113341924699882492", "12236239 1 18410856555371196032", "12516196 113 18060699506847787096", "12916748 109 18342182146375885960", "13288520 33 18272932722162491021", "13533116 47 16878214269859529346", "13862211 1 18343017791738932042", "1420 363 18409174306854710098", "14528608 73 18411138047933970924", "15196674 1 18410858728661857008", "15788980 27 17603589633595434327", "17492 89 18126287433356789982", "17834072 33 18343018908498831990", "17844677 252 18260272936094628132", "19489759 90 16515404062639631397", "200 152 18272650138778340961", "20645477 70 18339927022199991662", "21150785 3 17561078154937676524", "21236236 1 18270683069632559129", "21267235 1 18412271631125972818", "220451 1 15339124536922124446", "23035841 295 17561363998207421975", "23081809 10 18131634465079897864", "23402539 116 18343017770686108285", "23522609 53 17914926272502173305", "23536379 177 16950279594147570760", "23559900 14 18337386140452724625", "29717793 49 18273217461377533604", "300161 21 18333726944744548186", "3004659 81 18333450924713848594", "3014965 18 17968371248338096826", "34797466 226 16773803636284631152", "3545911 37 18408325497395841598", "4073 2 17604437409354737186", "4214541 1 18409450249998192817", "42788 4 18334577940737162186", "4325135 7 18272651246584374597", "4463277 17 18413110550140295897", "474229 33 18413389834462243318", "5104073 3 18339927008723863656", "5283173 99 17968933094041974013", "542803 24 13551192182105236294", "59755656 215 18335705997187690174", "59755656 520 17530960310786638163", "7495541 125 17561358504754112704" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38378, 10, -2 }, { 1554, 10, -2 }, { 155, 10, -2 }, { 81, 10, -2 }, { 307, 10, -2 }, { 28, 10, -2 }, { -4, 10, -2 }, { -16, 10, -1 }, { -171, 10, -2 }, { 2, 10, -1 }, { 7, 10, -2 }, { -84, 10, -2 }, { 7, 10, -2 }, { -16, 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 { 81604, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2173, 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 { 5, 62, 15, 55, 3, 21, 7, 64, 42, 4, 68, 60, 65, 56, 50, 6, 51, 33, 44, 13, 35, 8, 47, 10, 41, 25, 66, 2, 20, 17, 61, 59, 9, 29, 63, 1, 28, 34, 43, 18, 46, 53, 54, 57, 39, 11, 14, 69, 31, 32, 52, 12, 19, 26, 58, 38, 30, 67, 24, 49, 22, 23, 45, 48, 27, 40, 16, 36, 37 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.08", "10 0.28", "11 0.28", "12 0.57", "13 0.44", "14 0.3", "15 0.33", "16 0.05", "17 -0.15", "18 0.16", "19 -0.15", "2 -0.56", "20 0.16", "3 -0.57", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "4 -0.42", "5 -0.34", "6 -0.34", "7 -0.62", "8 0.06" } }, { 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 { 5, 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 2 acceptor", "1 3 acceptor", "1 6 acceptor", "1 7 acceptor", "5 1 5 6 13 15 rings", "5 2 8 9 10 11 rings", "6 7 16 17 18 19 20 rings" } } }, count { heavy-atom 20, 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 1 } } }