PC-Compounds ::= { { id { id cid 645982 }, 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 }, element { s, o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 6, 6, 7, 7, 9, 10, 10, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 21 }, aid2 { 8, 11, 9, 8, 9, 13, 5, 8, 11, 18, 19, 20, 21, 10, 14, 15, 12, 16, 17, 22, 23, 24, 18, 25, 19, 26, 20, 27, 21, 28, 29, 30, 31, 32 }, order { single, single, double, single, single, single, single, double, double, double, single, double, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, 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 }, conformers { { x { { 11371, 10, -4 }, { -38406, 10, -4 }, { -14852, 10, -4 }, { -4754, 10, -4 }, { 7953, 10, -4 }, { -36753, 10, -4 }, { 59076, 10, -4 }, { -4393, 10, -4 }, { -28513, 10, -4 }, { -31368, 10, -4 }, { 17267, 10, -4 }, { 31495, 10, -4 }, { -12883, 10, -4 }, { -32252, 10, -4 }, { -33104, 10, -4 }, { 36592, 10, -4 }, { 40173, 10, -4 }, { -34962, 10, -4 }, { -35775, 10, -4 }, { 50333, 10, -4 }, { 53754, 10, -4 }, { -7637, 10, -4 }, { -22509, 10, -4 }, { -7278, 10, -4 }, { -30909, 10, -4 }, { -32432, 10, -4 }, { 30205, 10, -4 }, { 37029, 10, -4 }, { -35783, 10, -4 }, { -3724, 10, -3 }, { 54812, 10, -4 }, { 60943, 10, -4 } }, y { { -16889, 10, -4 }, { -21532, 10, -4 }, { -18944, 10, -4 }, { 3024, 10, -4 }, { 8504, 10, -4 }, { 27356, 10, -4 }, { 6099, 10, -4 }, { -1013, 10, -3 }, { -14267, 10, -4 }, { 206, 10, -4 }, { -786, 10, -4 }, { 1558, 10, -4 }, { -33837, 10, -4 }, { 7546, 10, -4 }, { 6079, 10, -4 }, { 13836, 10, -4 }, { -8454, 10, -4 }, { 21075, 10, -4 }, { 19673, 10, -4 }, { 15588, 10, -4 }, { -5705, 10, -4 }, { -3614, 10, -3 }, { -39017, 10, -4 }, { -37334, 10, -4 }, { 3061, 10, -4 }, { 431, 10, -4 }, { 21925, 10, -4 }, { -18203, 10, -4 }, { 2742, 10, -3 }, { 24909, 10, -4 }, { 24977, 10, -4 }, { -13154, 10, -4 } }, z { { -177, 10, -4 }, { -1627, 10, -4 }, { -521, 10, -4 }, { -435, 10, -4 }, { -278, 10, -4 }, { 1539, 10, -4 }, { 32, 10, -3 }, { -401, 10, -4 }, { -713, 10, -4 }, { 7, 10, -3 }, { -133, 10, -4 }, { 22, 10, -4 }, { -1528, 10, -4 }, { -11568, 10, -4 }, { 12424, 10, -4 }, { -405, 10, -3 }, { 4243, 10, -4 }, { -10298, 10, -4 }, { 12621, 10, -4 }, { -3717, 10, -4 }, { 4206, 10, -4 }, { -10849, 10, -4 }, { -1661, 10, -4 }, { 7192, 10, -4 }, { -21346, 10, -4 }, { 21651, 10, -4 }, { -7447, 10, -4 }, { 7786, 10, -4 }, { -1906, 10, -3 }, { 22011, 10, -4 }, { -6799, 10, -4 }, { 746, 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 "0009DB5E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 706767, 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 { "10411042 1 17762618795165765679", "11405975 8 18408037425518247642", "12107183 9 18119521038693708690", "12390115 104 18270415918107549153", "12670546 56 18114173164285630330", "13073987 5 18408601487710092434", "13140716 1 17905616849541891139", "13167823 11 18334010623166270650", "13544653 18 9943514224271025186", "13675066 3 17603872178409294386", "14251751 93 18335417971805201643", "14251764 75 17340140948639940833", "14508225 48 17910942862655687599", "14790565 3 18263087764083684652", "15021287 119 17385721405422201364", "15042514 8 18193561296999654731", "15196674 1 18409446990613698870", "15239154 128 18334858333614534724", "15788980 27 17894629253840965300", "17834072 32 18337391535137395909", "17844677 252 18337960094750349612", "200 152 10592040254519924124", "20510252 161 18341896329092560051", "20645477 56 18342182171739637907", "20645477 70 16916802755749700438", "21236236 1 18412261757054175127", "21279426 13 18270687446546904470", "21421861 104 17823688669560426042", "23402539 116 18272928298256739292", "23402655 69 18408324402474638780", "23559900 14 18198894997360586240", "27216 239 18260274014811732529", "283562 15 18410290350645733787", "350125 39 18411703222870388137", "4214541 1 18409728486832968564", "5104073 3 18334853931504795394", "543358 83 18335700508361566306", "559249 180 18408879612702294658", "6327066 14 18262231102459722653", "633830 44 17986397685144556757", "7226269 152 18131348566920200296", "90127 26 18187655704118649850" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40525, 10, -2 }, { 1146, 10, -2 }, { 289, 10, -2 }, { 91, 10, -2 }, { 1318, 10, -2 }, { 109, 10, -2 }, { -7, 10, -2 }, { -516, 10, -2 }, { -5, 10, -1 }, { -308, 10, -2 }, { 18, 10, -2 }, { -82, 10, -2 }, { -36, 10, -2 }, { -6, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 873661, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2248, 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, 4, 16, 20, 12, 6, 7, 23, 14, 17, 5, 3, 22, 11, 13, 2, 21, 15, 10, 9, 19, 8, 18 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.08", "10 0.09", "11 0.33", "12 0.05", "13 0.3", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.16", "19 0.16", "2 -0.57", "20 0.16", "21 0.16", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.42", "30 0.15", "31 0.15", "32 0.15", "4 -0.34", "5 -0.34", "6 -0.62", "7 -0.62", "8 0.44", "9 0.54" } }, { 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 { 4, 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 5 acceptor", "1 6 acceptor", "1 7 acceptor", "5 1 4 5 8 11 rings", "6 6 10 14 15 18 19 rings", "6 7 12 16 17 20 21 rings" } } }, count { heavy-atom 21, 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 } } }