PC-Compounds ::= { { id { id cid 46944151 }, 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 }, element { cl, f, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 19, 19, 20, 20, 21 }, aid2 { 18, 14, 6, 28, 7, 9, 23, 7, 11, 7, 8, 22, 12, 13, 10, 11, 14, 15, 24, 16, 25, 17, 26, 19, 20, 27, 18, 29, 18, 30, 21, 31, 21, 32, 33 }, order { single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, double, single, single, single, double, single, double, single, single, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 3, top 7, bottom 8, below 22, 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 }, conformers { { x { { -57447, 10, -4 }, { 19578, 10, -4 }, { -21346, 10, -4 }, { 7397, 10, -4 }, { 238, 10, -4 }, { -15523, 10, -4 }, { -2835, 10, -4 }, { -26151, 10, -4 }, { 17648, 10, -4 }, { 30211, 10, -4 }, { 12994, 10, -4 }, { -25888, 10, -4 }, { -36091, 10, -4 }, { 30708, 10, -4 }, { 4188, 10, -3 }, { -35566, 10, -4 }, { -45768, 10, -4 }, { -45507, 10, -4 }, { 42875, 10, -4 }, { 54048, 10, -4 }, { 54546, 10, -4 }, { -13594, 10, -4 }, { 7342, 10, -4 }, { 18088, 10, -4 }, { -18195, 10, -4 }, { -36446, 10, -4 }, { 41779, 10, -4 }, { -14749, 10, -4 }, { -35237, 10, -4 }, { -53438, 10, -4 }, { 4326, 10, -3 }, { 63138, 10, -4 }, { 6402, 10, -3 } }, y { { 24205, 10, -4 }, { 18533, 10, -4 }, { -27331, 10, -4 }, { -5537, 10, -4 }, { -21124, 10, -4 }, { -14114, 10, -4 }, { -13864, 10, -4 }, { -4402, 10, -4 }, { -7621, 10, -4 }, { -554, 10, -4 }, { -17281, 10, -4 }, { 8983, 10, -4 }, { -8938, 10, -4 }, { 12439, 10, -4 }, { -6751, 10, -4 }, { 17832, 10, -4 }, { -89, 10, -4 }, { 13295, 10, -4 }, { 19235, 10, -4 }, { 45, 10, -4 }, { 13039, 10, -4 }, { -11416, 10, -4 }, { 946, 10, -4 }, { -217, 10, -2 }, { 12638, 10, -4 }, { -19279, 10, -4 }, { -16889, 10, -4 }, { -33148, 10, -4 }, { 28235, 10, -4 }, { -3755, 10, -4 }, { 2935, 10, -3 }, { -4782, 10, -4 }, { 1833, 10, -3 } }, z { { -10363, 10, -4 }, { 7539, 10, -4 }, { 10981, 10, -4 }, { 6311, 10, -4 }, { -7794, 10, -4 }, { 10235, 10, -4 }, { 2724, 10, -4 }, { 5015, 10, -4 }, { -2482, 10, -4 }, { -1852, 10, -4 }, { -11089, 10, -4 }, { 8933, 10, -4 }, { -3655, 10, -4 }, { 3197, 10, -4 }, { -6322, 10, -4 }, { 418, 10, -3 }, { -8407, 10, -4 }, { -449, 10, -3 }, { 3777, 10, -4 }, { -5743, 10, -4 }, { -694, 10, -4 }, { 20707, 10, -4 }, { 14078, 10, -4 }, { -19537, 10, -4 }, { 15683, 10, -4 }, { -6965, 10, -4 }, { -10248, 10, -4 }, { 15138, 10, -4 }, { 7315, 10, -4 }, { -15182, 10, -4 }, { 771, 10, -3 }, { -921, 10, -3 }, { -24, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02CC4F9700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 43134, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35522, 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 { "10498660 4 18412262818111836601", "11089746 13 18409442596962316910", "11552529 35 13696449831366297449", "12077114 3 18339366374016432754", "12107183 9 17970052362777515042", "12403259 415 18411144657498275315", "12596602 18 14924238126396007909", "12670546 177 17346880082553405839", "12769317 202 18267009575556410629", "13103583 49 12468641573818750493", "13402501 40 18409728448036507373", "13583140 156 18337679723306512322", "13740256 8 9367343743127070350", "14123255 352 18408605850800720549", "14216079 64 10087629408970441901", "14251751 18 10375875181756346768", "14251764 38 18264210377433418461", "14251764 75 17837779924451412409", "14931854 50 18201154330932517597", "15003188 100 18341324574176873581", "15061688 2 18334293137335117259", "15196674 1 18341614828034776640", "15537594 2 12175632784509871501", "17349148 13 15267073544792385646", "17780758 139 11746927694359424711", "1813 80 12463565188509812163", "193927 3 12103552122318523917", "200 152 16917073260667650019", "20281475 54 8862935082955987531", "20645477 56 18335430062523339675", "21033648 144 17630326569965619064", "21033648 29 18340761649908561304", "21279426 13 18340495478375014806", "21521239 73 17704066266005978807", "221357 26 18059853974032506825", "22289505 5 18343865490104089300", "22393880 68 18202275914069374647", "22950370 63 9007056885371019958", "23402655 69 18131069303434648757", "23557571 272 18263373632310954395", "23559900 14 18270685247291936114", "270888 7 18188768345483172453", "2838139 119 18409722963157197812", "2916195 48 18333732403732292901", "3472631 163 18338513024692957757", "351380 180 18342175574648720132", "4028521 119 18411698777368272505", "474 4 18411699842525358825", "5104073 3 17821727217260689387", "56616090 46 18260552199358256006", "56633871 153 8934412152799787973", "5924683 9 13335032641903537185", "59682541 35 18041574577090544337", "59755656 520 18113332012179197847", "6328613 192 18260840336625951756", "7970288 3 11023523819139018773", "9981440 41 18335137609404804515" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41093, 10, -2 }, { 1281, 10, -2 }, { 256, 10, -2 }, { 104, 10, -2 }, { 12, 10, -1 }, { 5, 10, -2 }, { 2, 10, -2 }, { -896, 10, -2 }, { 317, 10, -2 }, { -134, 10, -2 }, { -12, 10, -2 }, { -52, 10, -2 }, { 15, 10, -2 }, { 141, 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 { 895095, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2253, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 83, 89, 24, 72, 65, 85, 68, 29, 30, 62, 37, 56, 69, 79, 88, 63, 86, 59, 10, 78, 55, 36, 87, 18, 70, 75, 8, 84, 64, 43, 9, 41, 50, 12, 54, 57, 80, 6, 17, 42, 31, 82, 52, 74, 71, 15, 49, 40, 67, 58, 77, 4, 28, 66, 34, 76, 51, 5, 73, 13, 19, 48, 11, 81, 23, 53, 14, 60, 61, 16, 2, 44, 39, 20, 35, 27, 38, 26, 7, 32, 21, 22, 25, 45, 3, 33, 47, 46 } } } } }, 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 0.05", "11 0.08", "12 -0.15", "13 -0.15", "14 0.19", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.18", "19 -0.15", "2 -0.19", "20 -0.15", "21 -0.15", "23 0.27", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.4", "29 0.15", "3 -0.68", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "4 0.03", "5 -0.57", "6 0.6", "7 0.01", "8 -0.14", "9 -0.2" } }, { 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 3 acceptor", "1 3 donor", "1 4 donor", "3 4 5 7 cation", "5 4 5 7 9 11 rings", "6 10 14 15 19 20 21 rings", "6 8 12 13 16 17 18 rings" } } }, count { heavy-atom 21, 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 2 } } }