PC-Compounds ::= { { id { id cid 5736 }, 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 }, element { cl, s, o, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 20, 21, 21, 22 }, aid2 { 19, 10, 12, 5, 8, 7, 17, 18, 6, 11, 10, 13, 8, 23, 24, 25, 26, 11, 12, 15, 14, 27, 16, 19, 28, 20, 29, 21, 30, 22, 31, 32, 33, 34, 35, 36, 37, 20, 38, 22, 39, 40 }, order { single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, 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, 39, 40 }, conformers { { x { { -6207, 10, -4 }, { 14478, 10, -4 }, { -16208, 10, -4 }, { -47654, 10, -4 }, { -2973, 10, -4 }, { 798, 10, -4 }, { -38828, 10, -4 }, { -24409, 10, -4 }, { 19504, 10, -4 }, { 8306, 10, -4 }, { 5254, 10, -4 }, { 24694, 10, -4 }, { -363, 10, -3 }, { 11141, 10, -4 }, { 28144, 10, -4 }, { 38332, 10, -4 }, { -4365, 10, -3 }, { -61572, 10, -4 }, { -692, 10, -4 }, { 6676, 10, -4 }, { 41703, 10, -4 }, { 46793, 10, -4 }, { -41692, 10, -4 }, { -39548, 10, -4 }, { -20933, 10, -4 }, { -23576, 10, -4 }, { 1243, 10, -4 }, { -9413, 10, -4 }, { 16894, 10, -4 }, { 24385, 10, -4 }, { 42531, 10, -4 }, { -51273, 10, -4 }, { -42304, 10, -4 }, { -34534, 10, -4 }, { -6471, 10, -3 }, { -68272, 10, -4 }, { -63079, 10, -4 }, { 9032, 10, -4 }, { 48262, 10, -4 }, { 57338, 10, -4 } }, y { { -4816, 10, -3 }, { 1645, 10, -4 }, { 3912, 10, -4 }, { 12901, 10, -4 }, { 3129, 10, -4 }, { -10165, 10, -4 }, { 853, 10, -3 }, { 8021, 10, -4 }, { 14438, 10, -4 }, { -12005, 10, -4 }, { 13699, 10, -4 }, { 9647, 10, -4 }, { -21569, 10, -4 }, { -24983, 10, -4 }, { 20921, 10, -4 }, { 11268, 10, -4 }, { 26092, 10, -4 }, { 13229, 10, -4 }, { -34424, 10, -4 }, { -36128, 10, -4 }, { 2242, 10, -3 }, { 17586, 10, -4 }, { -1497, 10, -4 }, { 15057, 10, -4 }, { 17884, 10, -4 }, { 1024, 10, -4 }, { 22804, 10, -4 }, { -20422, 10, -4 }, { -26568, 10, -4 }, { 24863, 10, -4 }, { 7639, 10, -4 }, { 30076, 10, -4 }, { 33384, 10, -4 }, { 25593, 10, -4 }, { 3324, 10, -4 }, { 15907, 10, -4 }, { 20394, 10, -4 }, { -46066, 10, -4 }, { 27401, 10, -4 }, { 18775, 10, -4 } }, z { { 12913, 10, -4 }, { -19852, 10, -4 }, { 1107, 10, -3 }, { -5568, 10, -4 }, { 7014, 10, -4 }, { 1742, 10, -4 }, { 5145, 10, -4 }, { 349, 10, -4 }, { 4645, 10, -4 }, { -10041, 10, -4 }, { 8297, 10, -4 }, { -7526, 10, -4 }, { 8705, 10, -4 }, { -14597, 10, -4 }, { 13627, 10, -4 }, { -10404, 10, -4 }, { -10525, 10, -4 }, { -1009, 10, -4 }, { 4133, 10, -4 }, { -7524, 10, -4 }, { 10704, 10, -4 }, { -1301, 10, -4 }, { 858, 10, -3 }, { 13952, 10, -4 }, { -2905, 10, -4 }, { -8077, 10, -4 }, { 12729, 10, -4 }, { 17866, 10, -4 }, { -23695, 10, -4 }, { 2305, 10, -3 }, { -1976, 10, -3 }, { -17335, 10, -4 }, { -2452, 10, -4 }, { -16559, 10, -4 }, { 2471, 10, -4 }, { -9255, 10, -4 }, { 7149, 10, -4 }, { -1124, 10, -3 }, { 17782, 10, -4 }, { -361, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0000166800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 748181, 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 { 25386, 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 { "105312 117 18336267946002002260", "10688039 33 17546450440983383402", "10721379 63 18053103917725770841", "10764073 3 15144858282730417372", "1100329 8 18339078186222746490", "12500047 106 18339926047284431520", "12730499 353 18412272709896071689", "12788726 201 17466796304161052658", "13052359 8 18265615561883267467", "13540713 4 17771353256097794560", "13955234 65 18192997020064070651", "14178000 22 18336823190488467689", "15502722 9 18339360739256730133", "15664445 248 17553492379510451055", "15852999 172 18340782510643624460", "15885798 251 17330282074407313978", "17980427 23 17168149000582253813", "20197701 30 18412820304671269278", "20567600 347 18409165502562071971", "21033648 29 18410851105264374608", "21049683 118 18055041462918493609", "21285901 2 17554063403865310327", "21304303 282 18195221520607095927", "21452121 99 18194142899847433774", "21521239 73 17561366171012559300", "22149856 69 18044121016045574873", "22182313 1 18198085726653401654", "22907989 373 17835256905382607485", "23559900 14 17824273605292809183", "23598288 3 17606976262700644544", "2748010 2 17699318704205384254", "3759504 43 18339078314786246532", "4340502 62 18411425007789627357", "4409770 3 18122061180836298939", "4938544 92 18123742317621192688", "57124632 79 18263074427687562159", "5895379 119 16553972529592550713", "59444896 2 17910351170354158470", "59755656 520 18336537309144324028", "6442390 28 18408039628404103133", "6669772 16 18343581837362740198", "7471813 234 17767683858639380623", "81228 2 17691686005595532251", "81539 233 18411132502904572229", "84936 182 18198350554357991680", "90316 7 17475525348422714914" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 44762, 10, -2 }, { 864, 10, -2 }, { 492, 10, -2 }, { 152, 10, -2 }, { 988, 10, -2 }, { 789, 10, -2 }, { -32, 10, -2 }, { -1225, 10, -2 }, { -71, 10, -2 }, { 83, 10, -2 }, { 109, 10, -2 }, { -74, 10, -2 }, { 21, 10, -2 }, { 18, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 936028, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2551, 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, 32, 23, 17, 24, 3, 29, 28, 19, 30, 8, 12, 2, 9, 18, 25, 14, 6, 5, 26, 27, 31, 15, 33, 34, 21, 10, 16, 22, 13, 20, 4, 11, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.18", "10 0.1", "11 -0.18", "12 0.1", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.27", "18 0.27", "19 0.18", "2 -0.2", "20 -0.15", "21 -0.15", "22 -0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.36", "30 0.15", "31 0.15", "38 0.15", "39 0.15", "4 -0.81", "40 0.15", "5 0.05", "6 0.03", "7 0.27", "8 0.28", "9 0.03" } }, { 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 { 42, 10, -1 } }, { 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 { "5", "1 3 acceptor", "1 4 cation", "6 6 10 13 14 19 20 rings", "6 9 12 15 16 21 22 rings", "7 2 5 6 9 10 11 12 rings" } } }, count { heavy-atom 22, 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 } } }