PC-Compounds ::= { { id { id cid 5320287 }, 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 { o, o, o, o, o, o, o, c, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 12, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 21, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 9, 10, 12, 30, 16, 23, 14, 31, 13, 21, 24, 20, 32, 9, 13, 14, 15, 11, 12, 18, 19, 13, 17, 16, 25, 17, 26, 20, 27, 22, 28, 21, 22, 29, 33, 34, 35, 36, 37, 38 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, double, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, 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, 38 }, conformers { { x { { -5052, 10, -4 }, { 833, 10, -3 }, { -48947, 10, -4 }, { -4371, 10, -3 }, { -19187, 10, -4 }, { 5775, 10, -3 }, { 4533, 10, -3 }, { -24016, 10, -4 }, { -18554, 10, -4 }, { 3527, 10, -4 }, { 17733, 10, -4 }, { -456, 10, -4 }, { -14971, 10, -4 }, { -37867, 10, -4 }, { -26923, 10, -4 }, { -40758, 10, -4 }, { -46217, 10, -4 }, { 24949, 10, -4 }, { 23973, 10, -4 }, { 38393, 10, -4 }, { 44627, 10, -4 }, { 37416, 10, -4 }, { -42712, 10, -4 }, { 67342, 10, -4 }, { -22103, 10, -4 }, { -57009, 10, -4 }, { 20163, 10, -4 }, { 18481, 10, -4 }, { 42206, 10, -4 }, { 17455, 10, -4 }, { -36977, 10, -4 }, { 54347, 10, -4 }, { -36506, 10, -4 }, { -50704, 10, -4 }, { -37162, 10, -4 }, { 77327, 10, -4 }, { 66058, 10, -4 }, { 66477, 10, -4 } }, y { { 6667, 10, -4 }, { -27678, 10, -4 }, { 24707, 10, -4 }, { -22463, 10, -4 }, { -31511, 10, -4 }, { 10551, 10, -4 }, { 7516, 10, -4 }, { -8434, 10, -4 }, { 4364, 10, -4 }, { -4218, 10, -4 }, { -348, 10, -4 }, { -17061, 10, -4 }, { -20033, 10, -4 }, { -10174, 10, -4 }, { 15527, 10, -4 }, { 13832, 10, -4 }, { 1005, 10, -4 }, { 1793, 10, -4 }, { 1175, 10, -4 }, { 5454, 10, -4 }, { 6976, 10, -4 }, { 4835, 10, -4 }, { 37521, 10, -4 }, { -1, 10, -4 }, { 25235, 10, -4 }, { -261, 10, -4 }, { 631, 10, -4 }, { -455, 10, -4 }, { 601, 10, -3 }, { -24398, 10, -4 }, { -29436, 10, -4 }, { 10363, 10, -4 }, { 39446, 10, -4 }, { 45007, 10, -4 }, { 38817, 10, -4 }, { 445, 10, -3 }, { -617, 10, -3 }, { -62, 10, -2 } }, z { { 1025, 10, -4 }, { 57, 10, -3 }, { 56, 10, -4 }, { -1377, 10, -4 }, { -707, 10, -4 }, { 3574, 10, -4 }, { -21108, 10, -4 }, { -181, 10, -4 }, { 45, 10, -3 }, { 871, 10, -4 }, { 1544, 10, -4 }, { 38, 10, -3 }, { -222, 10, -4 }, { -743, 10, -4 }, { 533, 10, -4 }, { -25, 10, -4 }, { -663, 10, -4 }, { -10203, 10, -4 }, { 13929, 10, -4 }, { -9566, 10, -4 }, { 2819, 10, -4 }, { 14567, 10, -4 }, { 725, 10, -4 }, { 3753, 10, -4 }, { 1042, 10, -4 }, { -1097, 10, -4 }, { -19903, 10, -4 }, { 23171, 10, -4 }, { 2425, 10, -3 }, { 1008, 10, -4 }, { -1429, 10, -4 }, { -18829, 10, -4 }, { -8093, 10, -4 }, { 694, 10, -4 }, { 10078, 10, -4 }, { 3978, 10, -4 }, { 12704, 10, -4 }, { -5228, 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 "00512E5F00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 922883, 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 { 50776, 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 { "10319926 262 18270379682053860786", "10411042 1 17834674173443576523", "10498660 4 18342177730638348601", "10615611 76 17604167989660266413", "10670039 82 18335708212773428900", "11315181 36 18113897208299755488", "11796584 16 18343022186593386310", "12107183 9 18046333138001657850", "12236239 1 17822286925088489474", "12390115 104 18272100349011104633", "12403259 415 17988636436937423680", "12403814 3 17458337542428776325", "12596602 18 17095529551396173145", "12616971 3 17313107453767885876", "12788726 201 17752779192620364907", "12916748 109 18338521940480476922", "13140716 1 17976260454694368011", "13540713 5 18195227946484779675", "14251764 75 17695636156550537121", "14386348 63 17560807679688656770", "15042514 8 18121780796950469763", "15196674 1 18411135805592186451", "16752209 62 18338514252236062883", "16988056 13 15739920345384079181", "17844677 252 18340491170174923616", "18186145 218 17775290464642570539", "19489759 90 18341891913301462771", "20645477 70 16486988284384414830", "21033650 10 18264513774397422380", "21065201 7 18271806864899697658", "21279426 13 18200881652101005102", "22122407 14 16081088173538303517", "23366157 5 17970628489216352931", "23402539 116 18342170090181231172", "23557571 272 18201721799064264624", "23559900 14 18201727245610043918", "23569943 247 16879607317001462562", "25147074 1 18263626412648122819", "2916195 48 18201993370020665616", "38570 142 16879662421273529764", "469060 322 18265916777394685065", "474 4 17748828505385655251", "5104073 3 18262525763006455707", "5265222 85 18269561714576153558", "5283173 99 18343581863058924968", "59755656 215 18341334388736080270", "6327066 14 18190452758837742909", "7064713 232 18334294236477779189", "7226269 152 18131350800144919208", "7808743 9 18410009897369904369", "9849439 229 18049162164631043261", "9981440 41 18334862705770222163" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45282, 10, -2 }, { 1291, 10, -2 }, { 288, 10, -2 }, { 102, 10, -2 }, { 1095, 10, -2 }, { 6, 10, -2 }, { -17, 10, -2 }, { 666, 10, -2 }, { -1, 10, -1 }, { -538, 10, -2 }, { -1, 10, -2 }, { 158, 10, -2 }, { 22, 10, -2 }, { -25, 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 { 1001002, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2424, 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 { 3, 5, 6, 4, 7, 2, 8, 1 } } } } }, 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 -0.16", "10 0.05", "11 0.03", "12 0.09", "13 0.47", "14 0.08", "15 -0.15", "16 0.08", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.53", "20 0.08", "21 0.08", "22 -0.15", "23 0.28", "24 0.28", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.36", "30 0.45", "31 0.45", "32 0.45", "4 -0.53", "5 -0.57", "6 -0.36", "7 -0.53", "8 0.09", "9 0.08" } }, { 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 { "10", "1 1 acceptor", "1 2 donor", "1 3 acceptor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "6 1 8 9 10 12 13 rings", "6 11 18 19 20 21 22 rings", "6 8 9 14 15 16 17 rings" } } }, count { heavy-atom 24, 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 65 } } }