PC-Compounds ::= { { id { id cid 40671437 }, 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, 39, 40, 41, 42, 43, 44 }, element { o, o, n, n, n, c, c, c, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 11, 18, 6, 7, 10, 8, 9, 11, 12, 18, 37, 8, 26, 27, 9, 28, 29, 30, 31, 32, 33, 13, 14, 12, 15, 19, 34, 20, 35, 16, 36, 17, 22, 18, 23, 21, 38, 21, 39, 40, 24, 41, 25, 42, 25, 43, 44 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, double, 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, 39, 40, 41, 42, 43, 44 }, conformers { { x { { -9562, 10, -4 }, { -41364, 10, -4 }, { 31273, 10, -4 }, { 4782, 10, -4 }, { -25233, 10, -4 }, { 28225, 10, -4 }, { 20929, 10, -4 }, { 16788, 10, -4 }, { 6971, 10, -4 }, { 43903, 10, -4 }, { -7718, 10, -4 }, { -19561, 10, -4 }, { 51463, 10, -4 }, { 4899, 10, -3 }, { -24346, 10, -4 }, { -36089, 10, -4 }, { -42072, 10, -4 }, { -36353, 10, -4 }, { 6411, 10, -3 }, { 61636, 10, -4 }, { 69197, 10, -4 }, { -41469, 10, -4 }, { -53285, 10, -4 }, { -52666, 10, -4 }, { -5855, 10, -3 }, { 25457, 10, -4 }, { 36958, 10, -4 }, { 21987, 10, -4 }, { 21878, 10, -4 }, { 19584, 10, -4 }, { 14593, 10, -4 }, { 5479, 10, -4 }, { -593, 10, -4 }, { 47746, 10, -4 }, { 43454, 10, -4 }, { -19838, 10, -4 }, { -21004, 10, -4 }, { 69987, 10, -4 }, { 65617, 10, -4 }, { 79044, 10, -4 }, { -37036, 10, -4 }, { -58021, 10, -4 }, { -56809, 10, -4 }, { -67261, 10, -4 } }, y { { 30276, 10, -4 }, { 613, 10, -3 }, { 2318, 10, -4 }, { 1376, 10, -3 }, { 12166, 10, -4 }, { 12553, 10, -4 }, { -1044, 10, -4 }, { 21506, 10, -4 }, { 57, 10, -3 }, { -3533, 10, -4 }, { 19197, 10, -4 }, { 10947, 10, -4 }, { -4873, 10, -4 }, { -8054, 10, -4 }, { 2603, 10, -4 }, { -553, 10, -3 }, { -4457, 10, -4 }, { 4979, 10, -4 }, { -10734, 10, -4 }, { -13915, 10, -4 }, { -15255, 10, -4 }, { -14401, 10, -4 }, { -12157, 10, -4 }, { -22086, 10, -4 }, { -20966, 10, -4 }, { 7678, 10, -4 }, { 18925, 10, -4 }, { 548, 10, -3 }, { -11435, 10, -4 }, { 26821, 10, -4 }, { 29073, 10, -4 }, { -6799, 10, -4 }, { -1313, 10, -4 }, { -1595, 10, -4 }, { -7013, 10, -4 }, { 1656, 10, -4 }, { 18721, 10, -4 }, { -11808, 10, -4 }, { -17401, 10, -4 }, { -19817, 10, -4 }, { -15428, 10, -4 }, { -1144, 10, -3 }, { -28963, 10, -4 }, { -26973, 10, -4 } }, z { { -10036, 10, -4 }, { 25921, 10, -4 }, { 173, 10, -4 }, { -2093, 10, -4 }, { 10617, 10, -4 }, { -9864, 10, -4 }, { 9976, 10, -4 }, { -5149, 10, -4 }, { 3932, 10, -4 }, { 702, 10, -4 }, { -4985, 10, -4 }, { -1814, 10, -4 }, { -10944, 10, -4 }, { 12877, 10, -4 }, { -11113, 10, -4 }, { -7871, 10, -4 }, { 4797, 10, -4 }, { 1478, 10, -3 }, { -10414, 10, -4 }, { 13407, 10, -4 }, { 1761, 10, -4 }, { -17253, 10, -4 }, { 8028, 10, -4 }, { -14016, 10, -4 }, { -1419, 10, -4 }, { -19292, 10, -4 }, { -11718, 10, -4 }, { 18731, 10, -4 }, { 13357, 10, -4 }, { 403, 10, -3 }, { -12756, 10, -4 }, { -4056, 10, -4 }, { 11611, 10, -4 }, { -20612, 10, -4 }, { 22168, 10, -4 }, { -20933, 10, -4 }, { 17127, 10, -4 }, { -19485, 10, -4 }, { 22891, 10, -4 }, { 2174, 10, -4 }, { -27129, 10, -4 }, { 17777, 10, -4 }, { -21335, 10, -4 }, { 104, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "026C98CD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 859948, 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 { 40622, 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 { "10 15 14836121078592016026", "10076449 9 12035740830098893097", "10319926 262 16702036269875990293", "10622 236 17460577140414811186", "11089746 13 10881689035537659662", "11545043 162 17774997973085334280", "11809386 21 18115015308377229052", "11963148 33 18336539448397941438", "11991303 11 17534049771263010901", "12166972 35 17458628938452938942", "12236239 1 18271531987266884841", "12422481 6 17704077278481720902", "12596602 18 17632294579820671890", "12760667 363 18187366519116603561", "12892183 10 16271936982012833189", "12895836 83 12757140286927160963", "13009979 54 18201165437685835425", "13583140 156 15769773520469627249", "13690498 29 17894622652507763767", "13782708 43 18272645715474021330", "13862211 1 18260828181535895530", "14251764 30 18131350778833541050", "14347332 77 18261106340539267460", "14556957 393 17168156593815389164", "14767858 380 17821737130889077334", "15183329 4 14129051500730994466", "15188451 53 17846774139797353967", "15348495 7 16343696656050637890", "15880784 105 18272650168700778632", "17349148 13 18334864896408595304", "17780758 139 17775566429540081267", "17857418 61 18408321081921697370", "17870717 6 15719390655490959755", "17913733 40 14333416639942341054", "1813 80 18410023142716664821", "18222031 100 18261386759017385120", "18393751 57 12823301221553698285", "18927931 339 18187933832767269037", "19377110 9 17845931952550841336", "19784866 240 18410011074475156551", "19841028 212 18125150783310647767", "20028762 73 18342455958941900822", "21033648 29 14189313547000961273", "21315759 148 17131835339915540862", "21637258 2 18342733044218519167", "21756936 100 8646765616799594845", "22061861 79 17022901263584115630", "22393880 68 14634871980660563896", "23402539 116 18187647972671355040", "23522609 53 18122096215117095740", "23559900 14 16008752449960283189", "270888 7 9295299347634679295", "2748736 6 9943802279586467918", "2767999 5 9511461113268112030", "2838139 119 10737290160339643422", "3004659 81 17821721758283116510", "312425 54 17489314040283982994", "314194 84 18187367606355246346", "3472631 163 11602811407136242679", "34797466 226 15213028175540983102", "351380 3 18408323285171400462", "3737641 26 18129105515775853958", "397830 11 17418082244308693474", "4098825 35 15936681559188676087", "445580 204 10881395435457069214", "46194498 28 14852473058422377644", "474113 269 17631722894595218135", "484985 159 18337101290401573437", "4938544 92 17917152680627102745", "5104073 3 17703793655857883696", "5385378 56 11023839366069786620", "559249 180 18413671306035036519", "59682541 52 13479398445657955136", "6009941 240 17060062476022588786", "6431902 208 18114181904444202106", "7226269 152 9079112276339015230", "7970288 3 18335696156826940010" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48781, 10, -2 }, { 1746, 10, -2 }, { 231, 10, -2 }, { 164, 10, -2 }, { 1428, 10, -2 }, { 76, 10, -2 }, { 46, 10, -2 }, { -1455, 10, -2 }, { 83, 10, -2 }, { -13, 10, -1 }, { -71, 10, -2 }, { -109, 10, -2 }, { -14, 10, -2 }, { -172, 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 { 1069351, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2605, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 5, 7, 14, 8, 4, 6, 9, 11, 12, 3, 10, 2, 13 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.57", "10 0.1", "11 0.62", "12 0.12", "13 -0.15", "14 -0.15", "15 -0.18", "16 0.03", "17 0.09", "18 0.54", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "3 -0.84", "34 0.15", "35 0.15", "36 0.15", "37 0.37", "38 0.15", "39 0.15", "4 -0.66", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 -0.54", "6 0.37", "7 0.37", "8 0.3", "9 0.3" } }, { 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 { 42, 10, -1 } }, { 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 1 acceptor", "1 2 acceptor", "1 3 cation", "1 5 donor", "6 10 13 14 19 20 21 rings", "6 16 17 22 23 24 25 rings", "6 3 4 6 7 8 9 rings", "6 5 12 15 16 17 18 rings" } } }, count { heavy-atom 25, 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 } } }