PC-Compounds ::= { { id { id cid 61531785 }, 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 }, element { br, o, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 20, 20, 20 }, aid2 { 19, 6, 7, 8, 14, 11, 20, 6, 9, 10, 21, 22, 8, 23, 24, 25, 26, 11, 27, 12, 28, 13, 13, 29, 30, 15, 16, 17, 31, 18, 32, 19, 33, 19, 34, 35, 36, 37 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, 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, 33, 34, 35, 36, 37 }, conformers { { x { { -60929, 10, -4 }, { 5906, 10, -4 }, { -19672, 10, -4 }, { 39304, 10, -4 }, { 28314, 10, -4 }, { 19528, 10, -4 }, { -2877, 10, -4 }, { -17195, 10, -4 }, { 29713, 10, -4 }, { 3514, 10, -3 }, { 37936, 10, -4 }, { 43366, 10, -4 }, { 44762, 10, -4 }, { -29019, 10, -4 }, { -3966, 10, -3 }, { -2789, 10, -3 }, { -49168, 10, -4 }, { -37399, 10, -4 }, { -48037, 10, -4 }, { 47877, 10, -4 }, { 21464, 10, -4 }, { 21663, 10, -4 }, { -1317, 10, -4 }, { -81, 10, -3 }, { -18344, 10, -4 }, { -24102, 10, -4 }, { 24409, 10, -4 }, { 34134, 10, -4 }, { 48674, 10, -4 }, { 51305, 10, -4 }, { -41058, 10, -4 }, { -19619, 10, -4 }, { -57432, 10, -4 }, { -36373, 10, -4 }, { 4413, 10, -3 }, { 58238, 10, -4 }, { 47791, 10, -4 } }, y { { 25976, 10, -4 }, { -18484, 10, -4 }, { -12943, 10, -4 }, { 21546, 10, -4 }, { -10872, 10, -4 }, { -22238, 10, -4 }, { -29022, 10, -4 }, { -24524, 10, -4 }, { 159, 10, -4 }, { -11274, 10, -4 }, { 1079, 10, -3 }, { -646, 10, -4 }, { 10387, 10, -4 }, { -4128, 10, -4 }, { -8752, 10, -4 }, { 9472, 10, -4 }, { 224, 10, -4 }, { 18447, 10, -4 }, { 13824, 10, -4 }, { 32057, 10, -4 }, { -24882, 10, -4 }, { -31114, 10, -4 }, { -31359, 10, -4 }, { -37944, 10, -4 }, { -22337, 10, -4 }, { -32504, 10, -4 }, { 524, 10, -4 }, { -19794, 10, -4 }, { -967, 10, -4 }, { 1829, 10, -3 }, { -19283, 10, -4 }, { 13128, 10, -4 }, { -3545, 10, -4 }, { 29012, 10, -4 }, { 36704, 10, -4 }, { 28647, 10, -4 }, { 39785, 10, -4 } }, z { { 10812, 10, -4 }, { -833, 10, -4 }, { -1023, 10, -3 }, { -11379, 10, -4 }, { 1532, 10, -4 }, { -2468, 10, -4 }, { -453, 10, -3 }, { -2351, 10, -4 }, { -6889, 10, -4 }, { 13691, 10, -4 }, { -3154, 10, -4 }, { 17426, 10, -4 }, { 9006, 10, -4 }, { -547, 10, -3 }, { 2276, 10, -4 }, { -8361, 10, -4 }, { 7134, 10, -4 }, { -3505, 10, -4 }, { 4243, 10, -4 }, { -6949, 10, -4 }, { -12941, 10, -4 }, { 3617, 10, -4 }, { -15126, 10, -4 }, { 1484, 10, -4 }, { 8345, 10, -4 }, { -5284, 10, -4 }, { -16375, 10, -4 }, { 20362, 10, -4 }, { 26897, 10, -4 }, { 12524, 10, -4 }, { 4526, 10, -4 }, { -14385, 10, -4 }, { 13105, 10, -4 }, { -5848, 10, -4 }, { 2235, 10, -4 }, { -5948, 10, -4 }, { -14705, 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 "03AAE68900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 656666, 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 { 30451, 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 { "10042902 136 8933630408653665288", "10670039 82 18338239392115188934", "10928967 22 8646481976938061037", "11720765 8 17416701146346397518", "12107183 9 18335968797773263714", "12363563 72 10665232505834855243", "12596602 18 17531240716563872843", "12633257 1 18261943098862988438", "12788726 201 17906443677748860038", "12925494 130 17761491383942085801", "12978246 48 18409164398428981305", "13398642 44 17896335772754191236", "13583140 156 17024007303398820159", "1420 369 11458433418506293363", "14251764 38 18335143029458092977", "14251764 75 18412273847561745449", "14341114 328 17894634755520160827", "14848178 5 8502383191278426988", "14950920 106 17095795564311173056", "15238133 3 18272646866414207800", "15342168 16 18270683069901136231", "15342816 4 8502374472891000978", "15475509 8 18335140891798450390", "155225 6 18411429401378725681", "17810953 82 18340770321373626481", "17834072 32 18411700988965206695", "1798214 20 9511455624067727599", "20715895 44 18048303458522851325", "21302155 148 18410857706480700649", "21864079 5 18409166653497418902", "23403322 49 8574424340440771779", "235170 7 14908172071096248753", "23559900 14 18200601280704354814", "245318 6 18261408766208667013", "3680242 22 18337110059917813288", "38570 142 17605011363209251012", "5104073 3 18186522115814412803", "57724786 102 18409165489677325834", "59682541 52 15697724688181009269", "6034566 193 18268730435728804281", "633830 44 18341894069407259711", "7064713 232 18411414024941254981", "7808743 9 18267867366403246526", "7970288 3 8502654792305419417", "960060 61 11815891266898047898" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39992, 10, -2 }, { 1436, 10, -2 }, { 354, 10, -2 }, { 123, 10, -2 }, { 725, 10, -2 }, { 39, 10, -2 }, { -33, 10, -2 }, { 1255, 10, -2 }, { -388, 10, -2 }, { -84, 10, -2 }, { 68, 10, -2 }, { -84, 10, -2 }, { 3, 10, -1 }, { -199, 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 { 821332, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2359, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 30, 12, 38, 53, 11, 86, 16, 22, 55, 26, 13, 6, 81, 3, 91, 85, 43, 65, 5, 19, 15, 48, 82, 2, 78, 58, 79, 76, 23, 34, 52, 44, 56, 88, 17, 40, 71, 75, 31, 14, 24, 39, 83, 68, 7, 46, 25, 63, 59, 60, 4, 32, 54, 84, 21, 74, 69, 27, 10, 20, 61, 47, 77, 57, 90, 66, 64, 18, 70, 72, 49, 50, 87, 67, 36, 9, 41, 92, 62, 42, 37, 29, 73, 28, 80, 35, 51, 33, 45, 8, 89 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.11", "10 -0.15", "11 0.08", "12 -0.15", "13 -0.15", "14 0.08", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.11", "2 -0.56", "20 0.28", "27 0.15", "28 0.15", "29 0.15", "3 -0.36", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "4 -0.36", "5 -0.14", "6 0.42", "7 0.28", "8 0.28", "9 -0.15" } }, { 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 { 7, 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 1 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "6 14 15 16 17 18 19 rings", "6 5 9 10 11 12 13 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 1 } } }