PC-Compounds ::= { { id { id cid 1088439 }, 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 }, element { cl, s, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 2, 2, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19 }, aid2 { 20, 3, 4, 5, 11, 8, 10, 9, 10, 10, 27, 28, 9, 12, 13, 14, 15, 16, 21, 17, 22, 18, 23, 19, 24, 17, 25, 26, 20, 29, 20, 30 }, order { single, double, double, single, single, single, single, single, double, single, single, single, single, double, double, double, single, single, single, single, single, single, single, double, single, double, single, single, double, 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 }, conformers { { x { { 529, 10, -2 }, { 2536, 10, -4 }, { -1141, 10, -4 }, { 5548, 10, -4 }, { -10093, 10, -4 }, { -24137, 10, -4 }, { -6747, 10, -4 }, { -18731, 10, -4 }, { -27401, 10, -4 }, { -13727, 10, -4 }, { 1682, 10, -3 }, { -19678, 10, -4 }, { -37685, 10, -4 }, { 25021, 10, -4 }, { 19391, 10, -4 }, { -2997, 10, -3 }, { -38825, 10, -4 }, { 3625, 10, -3 }, { 3062, 10, -3 }, { 39049, 10, -4 }, { -12869, 10, -4 }, { -44613, 10, -4 }, { 23014, 10, -4 }, { 12938, 10, -4 }, { -31061, 10, -4 }, { -46716, 10, -4 }, { -9299, 10, -4 }, { 1235, 10, -4 }, { 42725, 10, -4 }, { 32673, 10, -4 } }, y { { 15928, 10, -4 }, { -9833, 10, -4 }, { -1765, 10, -4 }, { -24097, 10, -4 }, { -8175, 10, -4 }, { -12784, 10, -4 }, { -28501, 10, -4 }, { 2462, 10, -4 }, { -653, 10, -4 }, { -17009, 10, -4 }, { -2528, 10, -4 }, { 14182, 10, -4 }, { 8343, 10, -4 }, { -10422, 10, -4 }, { 10876, 10, -4 }, { 23023, 10, -4 }, { 20173, 10, -4 }, { -4679, 10, -4 }, { 16619, 10, -4 }, { 8842, 10, -4 }, { 16841, 10, -4 }, { 6223, 10, -4 }, { -20945, 10, -4 }, { 17096, 10, -4 }, { 32315, 10, -4 }, { 27248, 10, -4 }, { -35166, 10, -4 }, { -31123, 10, -4 }, { -10858, 10, -4 }, { 27168, 10, -4 } }, z { { 13653, 10, -4 }, { -13075, 10, -4 }, { -24709, 10, -4 }, { -14522, 10, -4 }, { -2343, 10, -4 }, { 14255, 10, -4 }, { 9089, 10, -4 }, { -1798, 10, -4 }, { 864, 10, -3 }, { 7437, 10, -4 }, { -5496, 10, -4 }, { -9309, 10, -4 }, { 11917, 10, -4 }, { 2321, 10, -4 }, { -7598, 10, -4 }, { -591, 10, -3 }, { 4511, 10, -4 }, { 8278, 10, -4 }, { -164, 10, -3 }, { 6299, 10, -4 }, { -17277, 10, -4 }, { 19998, 10, -4 }, { 4028, 10, -4 }, { -13713, 10, -4 }, { -11449, 10, -4 }, { 6927, 10, -4 }, { 16307, 10, -4 }, { 3414, 10, -4 }, { 14448, 10, -4 }, { -3263, 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 "00109BB700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 472052, 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 { 30569, 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 { "1100329 8 15739931336072441690", "11370993 144 18260540100951964994", "11370993 70 18261668190585409177", "11640471 11 16988553555224125324", "12077114 3 18335419066947982856", "12251169 10 18040999561471220476", "12363563 72 12179840615329930720", "12507560 40 18411138043760368346", "12633257 1 17967812769081575192", "12892183 10 18113618984439195586", "13004483 165 17834951249772220659", "13103583 49 15285648637970638729", "13134695 92 17483690996069733718", "13544653 18 11746941979557787768", "13571099 52 18270403789262310647", "13994607 96 17846218920474212384", "14178342 30 18114461275108542314", "15061688 2 18201433640923249389", "15209289 33 16443062790354282384", "16945 1 18115035219713777222", "17349148 13 17240779376022749043", "1813 80 14562817608122524894", "19862831 5 13901908873394458633", "20361792 2 13767927944189928302", "20871999 31 11383835944092024121", "21065199 12 18333733520165269018", "21475661 188 18050281462476592485", "21524375 3 18341890788241713815", "21713013 43 10015863175984553616", "21731228 192 18409730651174823290", "21731516 1 13406797726639512350", "21756936 100 18123470751165682244", "22393880 68 10591778575548861912", "22907989 373 13109549302594296640", "23402539 116 18337949121188354511", "23419403 2 15902319393858874354", "23557571 272 18193022441764648083", "23559900 14 18191045424899128518", "27216 239 18200308952112762496", "2748010 2 16955647234601546383", "3082319 5 11815905543564498896", "474 4 18129662980876313233", "57724786 102 17918004853973499256", "58807428 26 18041569040017570795", "59755656 520 15984556614486121830", "7097593 13 17894908534025993538", "7364860 26 17757839922899920843", "90316 7 17385727984779589341" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 39063, 10, -2 }, { 808, 10, -2 }, { 255, 10, -2 }, { 157, 10, -2 }, { 576, 10, -2 }, { 6, 10, -1 }, { 46, 10, -2 }, { -606, 10, -2 }, { -414, 10, -2 }, { -84, 10, -2 }, { -12, 10, -2 }, { -11, 10, -2 }, { 3, 10, -1 }, { 89, 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 { 843392, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2162, 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 "2010.05.05" }, value ivec { 1, 3, 2 } } } } }, 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 0.27", "11 -0.01", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 1.29", "20 0.18", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.4", "28 0.4", "29 0.15", "3 -0.65", "30 0.15", "4 -0.65", "5 0.32", "6 -0.57", "7 -0.88", "8 -0.15", "9 0.23" } }, { 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 { 2, 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 { "6", "1 3 acceptor", "1 4 acceptor", "1 7 donor", "5 5 6 8 9 10 rings", "6 11 14 15 18 19 20 rings", "6 8 9 12 13 16 17 rings" } } }, count { heavy-atom 20, 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 2 } } }