PC-Compounds ::= { { id { id cid 65979168 }, 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 }, element { s, o, o, n, n, 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, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 13, 15, 14, 34, 14, 7, 9, 10, 13, 16, 7, 8, 11, 21, 22, 23, 9, 24, 25, 26, 27, 12, 13, 28, 14, 29, 30, 31, 32, 33, 16, 17, 18, 19, 35, 20, 36, 20, 37, 38 }, order { single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 7, top 8, bottom 11, below 21, parity any, type tetrahedral }, tetrahedral { center 10, above 4, top 12, bottom 13, below 28, 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, 35, 36, 37, 38 }, conformers { { x { { 16121, 10, -4 }, { -38083, 10, -4 }, { -25892, 10, -4 }, { -13697, 10, -4 }, { 15962, 10, -4 }, { -31096, 10, -4 }, { -17875, 10, -4 }, { -37151, 10, -4 }, { -25654, 10, -4 }, { -2514, 10, -4 }, { -40134, 10, -4 }, { 381, 10, -4 }, { 9734, 10, -4 }, { -33776, 10, -4 }, { 28438, 10, -4 }, { 26714, 10, -4 }, { 38875, 10, -4 }, { 35771, 10, -4 }, { 47696, 10, -4 }, { 46183, 10, -4 }, { -28963, 10, -4 }, { -19354, 10, -4 }, { -1077, 10, -3 }, { -41048, 10, -4 }, { -45396, 10, -4 }, { -27297, 10, -4 }, { -25301, 10, -4 }, { -5354, 10, -4 }, { -49603, 10, -4 }, { -42421, 10, -4 }, { 2039, 10, -4 }, { -7644, 10, -4 }, { 9493, 10, -4 }, { -34102, 10, -4 }, { 40117, 10, -4 }, { 34682, 10, -4 }, { 55843, 10, -4 }, { 53142, 10, -4 } }, y { { -3924, 10, -4 }, { 31196, 10, -4 }, { 27648, 10, -4 }, { -15545, 10, -4 }, { -9614, 10, -4 }, { -69, 10, -3 }, { -2137, 10, -4 }, { -1474, 10, -3 }, { -23896, 10, -4 }, { -20553, 10, -4 }, { 10014, 10, -4 }, { -35056, 10, -4 }, { -11753, 10, -4 }, { 23669, 10, -4 }, { 3103, 10, -4 }, { -1111, 10, -4 }, { 11723, 10, -4 }, { 3481, 10, -4 }, { 1612, 10, -3 }, { 12064, 10, -4 }, { 176, 10, -3 }, { -1446, 10, -4 }, { 558, 10, -3 }, { -17493, 10, -4 }, { -15479, 10, -4 }, { -27191, 10, -4 }, { -32712, 10, -4 }, { -2077, 10, -3 }, { 10509, 10, -4 }, { 7554, 10, -4 }, { -36068, 10, -4 }, { -41906, 10, -4 }, { -38606, 10, -4 }, { 40161, 10, -4 }, { 14931, 10, -4 }, { 375, 10, -4 }, { 22797, 10, -4 }, { 15585, 10, -4 } }, z { { 17787, 10, -4 }, { 1013, 10, -3 }, { -8762, 10, -4 }, { -2351, 10, -4 }, { -7369, 10, -4 }, { -5688, 10, -4 }, { 1759, 10, -4 }, { -5201, 10, -4 }, { -1045, 10, -4 }, { 5499, 10, -4 }, { 196, 10, -4 }, { 1566, 10, -4 }, { 3986, 10, -4 }, { -318, 10, -4 }, { 7979, 10, -4 }, { -5241, 10, -4 }, { 11714, 10, -4 }, { -1505, 10, -3 }, { 1812, 10, -4 }, { -11403, 10, -4 }, { -16196, 10, -4 }, { 12617, 10, -4 }, { -1371, 10, -4 }, { -15067, 10, -4 }, { 1978, 10, -4 }, { 9296, 10, -4 }, { -7528, 10, -4 }, { 16126, 10, -4 }, { -5292, 10, -4 }, { 1064, 10, -3 }, { -9228, 10, -4 }, { 4491, 10, -4 }, { 6533, 10, -4 }, { 10064, 10, -4 }, { 22011, 10, -4 }, { -25403, 10, -4 }, { 449, 10, -3 }, { -18968, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03EEC32000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 347287, 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 { 40724, 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 { "10382601 240 17677334892299053914", "10498660 4 18410848854816938589", "10615611 76 17604445088165503204", "10646746 165 18412541024829152184", "10670039 82 18334581256663100244", "10937287 8 18267021644593717489", "11059048 146 17695918730300293073", "11582403 64 16195031740435797370", "11640471 11 17967808357959972394", "11720765 8 17127618558166982238", "11725454 13 17129268087554522978", "12107183 9 18190726554438717770", "12173636 292 18410849975713836279", "12236239 1 17387116758038515794", "12390115 104 18272102565208798713", "12596602 18 16950843725148563409", "12788726 201 17245561336301586570", "12916748 109 18337675329327783690", "13257819 101 17201615961552954784", "13965767 371 17824254904261813292", "14123255 52 18337673022914274569", "14251757 17 17846781814650925416", "14251764 38 18194120952702675464", "14251764 75 18054798278177632889", "14739800 52 18048298232027856472", "14957384 54 17461703014129784693", "15163728 17 18336562555020144662", "151778 21 17836372553656526305", "15342168 16 18193555563450013941", "15961568 22 17547559835668751624", "1741750 31 18335420192329797266", "17818456 19 18264752317076383818", "1798214 55 18337953381220918597", "18186145 218 17917720123094988866", "200 152 15051472547485362802", "20510252 161 18341049709291715083", "20645477 70 16701478865426871294", "20671657 1 18122623843063607187", "21033650 10 18264510523349830798", "21713013 43 16128082460102931975", "21864079 5 18337107874043138193", "22122407 14 15864068797361518213", "221357 26 17988924513236617673", "22182937 141 18341619209017599753", "23366157 5 18044367236738969723", "23402539 116 18195517323320516166", "235170 7 17274826890862244356", "23557571 272 18270687604769441718", "23559900 14 18130786695220178722", "3268164 11 18200867491314060631", "341906 21 18337380643316429344", "38570 142 16807040782144628316", "4028521 119 18202285822537762384", "469060 322 18190198930464380723", "474 4 17240761830617049638", "5048184 11 18338518517513296497", "5252454 2 18269557143976881913", "5281201 14 17846508083737470060", "568465 68 13334730232707417066", "5895379 119 18263657306548317556", "7808743 9 18410011043830636825", "84936 182 18269833129626484242", "9981440 41 18334570256983265275" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39374, 10, -2 }, { 952, 10, -2 }, { 337, 10, -2 }, { 126, 10, -2 }, { 345, 10, -2 }, { 15, 10, -2 }, { 16, 10, -2 }, { 684, 10, -2 }, { -131, 10, -2 }, { -407, 10, -2 }, { 25, 10, -2 }, { 116, 10, -2 }, { 23, 10, -2 }, { -54, 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 { 828096, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2243, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 53, 38, 121, 114, 20, 30, 106, 100, 65, 32, 117, 55, 119, 14, 54, 79, 28, 80, 24, 103, 124, 29, 57, 105, 17, 88, 58, 127, 60, 108, 63, 48, 86, 83, 45, 13, 43, 39, 59, 67, 18, 78, 87, 110, 50, 23, 129, 49, 64, 96, 94, 116, 66, 71, 52, 34, 47, 85, 70, 35, 9, 15, 25, 41, 37, 75, 126, 95, 111, 26, 102, 62, 91, 12, 42, 61, 7, 130, 5, 120, 99, 21, 115, 97, 74, 68, 33, 22, 84, 77, 81, 40, 118, 73, 113, 27, 51, 123, 10, 44, 76, 89, 46, 69, 19, 92, 16, 56, 82, 101, 36, 107, 122, 131, 11, 90, 3, 98, 112, 125, 2, 104, 6, 72, 128, 93, 4, 8, 31, 109 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.08", "10 0.45", "11 0.06", "13 0.2", "14 0.66", "15 0.04", "16 0.23", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.65", "20 -0.15", "3 -0.57", "34 0.5", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.81", "5 -0.57", "7 0.27", "9 0.27" } }, { 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 acceptor", "3 2 3 14 anion", "5 1 5 13 15 16 rings", "5 4 6 7 8 9 rings", "6 15 16 17 18 19 20 rings" } } }, count { heavy-atom 20, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }