632 COMT reactant state N 20.10700 37.26000 25.17000 C 21.09300 36.21200 25.03700 C 20.92700 35.16700 26.14500 C 21.03600 35.75900 27.54800 C 19.83900 36.62600 28.01600 O 20.03500 37.39900 28.96000 O 18.74400 36.51700 27.40300 H 20.95200 35.72200 24.07300 H 19.44700 37.15300 25.94300 H 22.10000 36.64700 25.09100 H 19.97200 34.65100 26.02300 H 21.72200 34.43100 26.01400 H 21.10900 34.94300 28.27200 H 21.94800 36.35000 27.62300 C 19.97300 38.25300 24.29400 O 20.66100 38.38000 23.28700 H 19.20300 39.00100 24.48400 C 23.32900 45.94600 23.61500 O 23.98100 44.93000 23.41800 H 22.55500 46.20800 22.89300 N 23.51200 46.75900 24.67100 C 24.62100 46.58500 25.58900 C 24.56900 47.71300 26.63800 C 25.61200 47.53700 27.68500 C 26.91600 47.98500 27.62700 C 25.46900 46.87100 28.93700 C 26.72300 46.97200 29.58900 C 24.41300 46.21100 29.56800 N 27.56900 47.66200 28.76400 C 26.92900 46.44300 30.85300 C 24.63000 45.67000 30.82000 C 25.86600 45.78800 31.45400 H 24.53800 45.61700 26.08300 H 23.09200 47.67600 24.64900 H 25.57800 46.59700 25.05400 H 24.73200 48.65800 26.11800 H 23.57800 47.70900 27.09600 H 27.39600 48.51700 26.82800 H 28.53500 47.87800 28.96800 H 23.46100 46.13700 29.07200 H 27.88600 46.54600 31.33800 H 23.82900 45.16300 31.33000 H 26.00200 45.36900 32.43600 C 26.78300 43.45100 28.38900 O 27.83200 44.02800 28.14200 H 25.98000 43.50900 27.65400 N 26.56200 42.75100 29.51100 C 27.45800 42.64400 30.65200 C 26.63500 42.30700 31.90200 C 25.95900 40.93700 31.84100 S 24.76300 40.81300 33.21300 C 23.61500 39.60100 32.52500 H 25.68000 42.26500 29.59500 H 27.94300 43.61900 30.78900 H 27.30600 42.34200 32.76000 H 25.88000 43.08500 32.01600 H 25.39900 40.78400 30.92000 H 26.69500 40.13900 31.93200 H 23.11900 40.02100 31.65500 H 24.14800 38.69800 32.24100 H 22.87900 39.38000 33.29000 N 29.20600 41.74600 29.24800 C 30.33900 40.91900 28.89100 C 30.39800 40.72500 27.37300 C 29.09000 40.22700 26.77300 N 28.50800 39.22200 27.44000 O 28.61000 40.72700 25.76500 H 29.01400 42.54400 28.65100 H 30.23000 39.96600 29.41300 H 30.63800 41.67500 26.88900 H 31.18300 40.00900 27.11900 H 27.67700 38.81300 27.04300 H 28.99000 38.74100 28.19500 C 28.61300 41.65500 30.44200 O 28.94500 40.85300 31.30100 C 31.63200 41.61600 29.33500 O 31.84900 42.78100 29.01700 N 32.48400 40.87400 30.04700 C 33.63200 41.51400 30.68200 C 34.63500 40.47500 31.22000 C 35.39300 39.72100 30.13200 C 35.61800 41.16500 32.16400 H 34.13000 42.13700 29.93900 H 32.22200 39.92600 30.35500 H 33.26900 42.09700 31.54000 H 34.03900 39.75500 31.78900 H 34.70200 39.22600 29.45700 H 36.02700 40.40000 29.56900 H 36.01600 38.96300 30.59700 H 36.10600 41.99200 31.65500 H 35.10200 41.55200 33.03600 H 36.37400 40.45800 32.49000 N 37.71500 46.39000 29.61600 C 37.96100 45.72900 30.89000 C 38.71700 46.94300 28.92500 O 39.86700 46.97800 29.33700 C 36.64000 45.56600 31.64300 C 36.81600 44.78800 32.94700 C 35.46700 44.45600 33.58200 C 34.88400 45.62600 34.36300 N 33.53800 45.26500 34.86400 H 38.39100 44.73800 30.74200 H 38.49900 47.38200 27.95100 H 36.83000 46.22200 29.15900 H 38.65500 46.35600 31.45900 H 36.24000 46.55700 31.85400 H 35.93500 45.03800 30.99800 H 37.34400 43.85900 32.73700 H 37.42300 45.37100 33.63900 H 34.77200 44.17000 32.79200 H 35.58200 43.61700 34.26900 H 35.51700 45.84700 35.22400 H 34.82100 46.52200 33.74400 H 33.58000 44.29900 35.31300 H 33.24700 45.92700 35.60800 H 32.84800 45.22500 34.08600 N 35.24300 29.31500 36.21300 C 34.42100 30.49600 36.09600 C 34.24900 30.89300 34.62000 C 33.12500 31.90800 34.42300 C 33.03800 32.36700 32.95300 O 32.19100 31.80100 32.21500 O 33.79400 33.27700 32.58800 H 33.42600 30.30200 36.49600 H 34.93300 28.48600 35.71100 H 34.89800 31.29900 36.66400 H 35.18700 31.30700 34.24700 H 34.02300 29.98900 34.05200 H 32.16600 31.46600 34.70100 H 33.31100 32.78800 35.04300 C 36.25800 29.21500 37.07000 O 36.68200 30.15600 37.73400 H 36.73800 28.24400 37.18800 N 29.58300 32.08500 36.35100 C 28.81900 33.08100 35.62900 H 29.35400 31.11100 36.19300 H 27.75400 32.91400 35.81300 H 29.11400 34.05900 36.02300 C 30.52900 32.43900 37.23300 O 30.84000 33.60200 37.44500 H 31.04400 31.65400 37.78600 N 28.75200 31.96000 33.47200 C 28.99100 31.85800 32.04300 C 28.57900 30.49100 31.51400 H 28.49200 31.12200 33.97300 H 30.06000 32.01600 31.85900 H 28.72900 30.44400 30.43900 H 29.17100 29.71800 31.99900 H 27.52200 30.32200 31.70500 C 29.05600 33.08400 34.12100 O 29.42300 34.09900 33.54100 C 28.21200 32.90500 31.25500 O 28.74300 33.50900 30.31400 N 26.95500 33.09500 31.62000 C 25.99900 33.90100 30.86000 C 26.30400 35.39500 31.01100 C 25.25400 36.28400 30.39700 C 23.92400 36.16200 30.78800 C 25.59300 37.27000 29.47700 C 22.95300 36.98000 30.25000 C 24.62800 38.11400 28.95200 C 23.29200 37.96500 29.32200 O 22.36700 38.79500 28.80000 H 26.04100 33.65200 29.80000 H 26.56400 32.48300 32.33900 H 25.02300 33.70200 31.31000 H 26.31000 35.56600 32.08800 H 27.28600 35.62500 30.60600 H 23.64500 35.42900 31.52700 H 26.62100 37.39500 29.17000 H 21.92000 36.85500 30.53200 H 24.89100 38.87100 28.23200 H 21.47300 38.42800 28.98500 C 27.75800 32.90700 26.62600 O 27.84400 32.45300 25.49400 H 26.80200 33.32900 26.93400 N 28.76000 32.91900 27.51000 C 30.04100 32.31900 27.24700 H 28.56200 33.14100 28.48000 H 30.32900 31.67700 28.08200 H 29.95800 31.70100 26.34600 C 31.19000 33.29400 26.98300 O 32.30700 32.84800 26.75100 N 30.92400 34.60100 26.99400 C 31.91000 35.54700 26.49200 C 31.40600 36.99400 26.62900 C 32.45900 37.94600 26.12300 C 32.51200 38.30300 24.78200 C 33.43300 38.44400 26.98000 C 33.50400 39.13700 24.29800 C 34.45000 39.25100 26.50600 C 34.48500 39.60200 25.16100 O 35.51400 40.40600 24.73900 H 30.01000 34.95700 27.28600 H 32.10700 35.32800 25.43300 H 30.49500 37.10500 26.04100 H 31.18100 37.21100 27.67400 H 31.77000 37.93800 24.09400 H 33.38900 38.19100 28.02700 H 33.51400 39.42300 23.25400 H 35.23200 39.60600 27.15700 H 35.44800 40.57100 23.79200 N 33.20800 35.57700 28.53800 C 34.42300 35.57600 29.32500 C 34.10600 36.11900 30.73500 O 33.01400 35.46200 31.31800 H 34.82800 34.56700 29.40400 H 32.34200 35.48400 29.05400 H 35.14600 36.24000 28.83700 H 34.99800 36.04300 31.36200 H 33.80400 37.16500 30.64200 H 33.30200 34.59500 31.69600 C 33.25600 35.41000 27.21100 O 34.30500 35.26700 26.60200 N 30.37800 27.44400 35.23600 C 29.10700 27.05200 35.79800 C 29.21700 26.75100 37.31100 C 30.37200 25.77500 37.56600 C 27.89300 26.17600 37.80800 C 30.68000 25.58700 39.04700 H 30.86400 28.23000 35.65200 H 28.79000 26.14600 35.27300 H 29.42800 27.69200 37.83200 H 30.12200 24.81300 37.11600 H 31.26800 26.15200 37.07100 H 27.63800 25.28300 37.24200 H 27.95300 25.91000 38.85800 H 27.07500 26.88000 37.69200 H 31.50800 24.89400 39.16300 H 30.95000 26.53400 39.50600 H 29.82800 25.17900 39.58000 C 30.92500 26.83400 34.18200 O 30.40900 25.88900 33.59500 H 31.88700 27.19700 33.82200 N 26.83900 27.68500 35.29600 C 25.75700 28.55300 34.87900 C 25.75000 28.62300 33.34500 C 24.65900 29.53800 32.79500 C 24.58500 30.85900 33.57100 O 25.54000 31.66200 33.50400 O 23.55800 31.08300 34.24500 H 26.71400 26.69200 35.13400 H 25.95200 29.54100 35.30900 H 26.73500 28.97000 33.03000 H 25.61100 27.61100 32.95900 H 24.86700 29.76300 31.74500 H 23.68400 29.05100 32.85600 C 28.07100 28.14700 35.54700 O 28.35000 29.34200 35.59900 C 24.40800 28.02400 35.36900 O 23.96400 26.95000 34.97400 N 23.74100 28.83500 36.19100 C 22.48400 28.44200 36.79600 C 22.22400 29.25100 38.08400 C 21.16300 28.54400 38.93600 C 21.83900 30.69600 37.77600 C 20.87900 29.27100 40.24500 H 24.21800 29.65100 36.57000 H 22.55500 27.37800 37.05400 H 23.16800 29.23900 38.64100 H 20.24500 28.44900 38.35500 H 21.51700 27.53200 39.14700 H 22.47900 31.11700 37.00500 H 20.81200 30.74300 37.42500 H 21.93300 31.30400 38.67200 H 21.80500 29.46900 40.77900 H 20.37700 30.21500 40.05900 H 20.23200 28.66300 40.87100 N 21.36400 29.55300 34.95700 C 20.28400 29.86500 34.03900 C 20.42900 31.33200 33.63300 C 19.46900 31.72600 32.53000 N 18.93000 32.93900 32.65000 O 19.22000 30.97400 31.59000 H 20.31400 29.22800 33.15500 H 22.25300 30.02800 34.77700 H 19.33700 29.71800 34.56200 H 20.30700 31.96100 34.51400 H 21.44200 31.48300 33.25400 H 19.21800 33.56900 33.38000 H 18.34100 33.29100 31.91000 C 21.28900 28.56600 35.85000 O 20.30600 27.84800 35.98700 C 20.32800 29.56700 28.39800 O 20.91500 29.31500 27.34800 H 19.33000 29.15500 28.54800 N 20.85700 30.32200 29.36200 C 22.20500 30.82500 29.25300 C 22.64100 31.53900 30.52100 S 21.81600 33.13200 30.74900 H 22.87800 29.97900 29.11100 H 20.33400 30.45400 30.22800 H 22.27300 31.50100 28.38700 H 22.39500 30.91900 31.38200 H 23.71600 31.71200 30.47900 H 22.50700 33.80100 29.82200 N 23.65400 24.52300 36.55100 C 23.34600 24.46700 37.95800 H 23.56400 25.41700 36.08000 H 22.25900 24.46600 38.10200 H 23.75700 23.53000 38.34800 C 24.28100 23.52200 35.91700 O 24.60500 22.47700 36.46100 H 24.51400 23.64700 34.86000 N 23.57400 25.69000 40.01100 C 24.02600 26.73600 40.90800 C 23.06700 26.86300 42.08800 H 23.13500 24.88400 40.43100 H 24.06900 27.66100 40.32600 H 23.08700 25.94700 42.67500 H 23.36700 27.69400 42.71900 H 22.05800 27.03300 41.72800 C 23.94000 25.64900 38.71800 O 24.62100 26.51100 38.18700 C 25.42300 26.41400 41.44700 O 25.68800 25.30300 41.90600 N 26.26900 27.44000 41.45000 C 27.61700 27.33300 41.97700 C 28.11500 28.73800 42.34800 O 27.22400 29.35500 43.24700 H 26.04000 28.31100 40.93100 H 28.29600 26.90600 41.22500 H 29.11600 28.65800 42.78300 H 28.18000 29.33500 41.42800 H 27.75200 30.00600 43.77700 N 26.85600 26.80800 44.19900 C 26.85000 26.16400 45.49900 C 25.58400 26.56700 46.26700 C 25.56500 25.93000 47.66400 C 24.35700 26.40100 48.45300 N 23.34900 25.53800 48.55700 O 24.29800 27.52700 48.93900 H 26.85600 25.08300 45.36000 H 26.52800 27.77200 44.15300 H 27.74500 26.44600 46.06900 H 25.56200 27.65300 46.36000 H 24.71000 26.24100 45.70300 H 25.56500 24.84400 47.57700 H 26.46800 26.22100 48.20400 H 22.53100 25.80200 49.08600 H 23.40700 24.60500 48.18700 C 27.65200 26.40500 43.19900 O 28.35900 25.40900 43.23900 N 37.43000 32.79300 38.29900 C 36.84100 34.01600 37.78500 C 36.83200 33.99400 36.24600 C 36.49500 35.33900 35.66500 C 37.51200 36.23100 35.35000 C 35.17700 35.70100 35.41600 C 37.21900 37.46600 34.80000 C 34.88500 36.92800 34.84600 C 35.90400 37.81500 34.54300 H 35.80800 34.10800 38.12200 H 36.94500 31.92500 38.08300 H 37.42400 34.86200 38.15800 H 37.82500 33.69300 35.91100 H 36.10800 33.24400 35.92000 H 38.53600 35.94000 35.52000 H 34.38100 35.01000 35.65700 H 38.01500 38.14900 34.55900 H 33.86200 37.19200 34.62800 H 35.66600 38.77000 34.10600 C 38.49900 32.74700 39.08700 O 39.18600 33.72100 39.37800 H 38.78400 31.78000 39.50200 C 35.88100 40.38900 39.91400 O 36.41100 41.47000 40.15400 H 36.22500 39.51600 40.46900 N 33.48800 43.52000 38.82900 C 32.49400 44.43300 39.35900 C 31.07200 43.89800 39.12800 C 30.83100 43.54600 37.67800 N 30.95400 44.53600 36.81100 O 30.50500 42.40400 37.37300 H 32.62000 44.54400 40.43600 H 33.87600 43.74100 37.91500 H 32.63100 45.39400 38.85000 H 30.92900 43.01100 39.74600 H 30.38400 44.67400 39.45600 H 30.83900 44.32800 35.82600 H 31.21800 45.46700 37.11000 N 31.92100 36.16200 38.60300 N 34.90800 40.21800 39.01400 C 31.11100 37.15500 37.91500 C 34.34100 41.32900 38.27700 C 33.54400 42.24000 39.21000 O 32.97000 41.80400 40.20500 C 31.71100 37.45300 36.54000 C 33.41300 40.81500 37.17100 C 31.03600 38.60800 35.79100 C 33.04100 41.90700 36.15000 O 30.51500 39.53400 36.42600 O 33.72800 42.95200 36.16000 O 31.06800 38.53500 34.54200 O 32.11500 41.68500 35.36200 H 31.67300 35.19000 38.44900 H 34.41400 39.33200 38.98100 H 31.12700 38.07600 38.51500 H 35.16100 41.90700 37.83700 H 32.75600 37.73100 36.68900 H 33.92700 40.02000 36.62800 H 31.68200 36.55200 35.92500 H 32.49100 40.41200 37.58900 C 28.35800 43.45700 35.02200 O 29.61200 43.14600 34.69900 C 27.71300 42.55500 35.94400 O 28.32300 41.49000 36.29900 C 26.39800 42.88200 36.36800 C 25.77800 44.01600 35.91400 C 26.41700 44.86900 35.00200 C 27.68600 44.57400 34.53900 H 28.17600 45.19600 33.80600 H 29.85900 43.49000 33.75800 H 25.88100 42.21600 37.03700 H 24.78100 44.25200 36.24400 H 25.91600 45.76200 34.66800 C 33.10200 36.47800 39.14000 O 33.56200 37.61100 39.14700 H 33.68900 35.68200 39.59800 Mg 30.22800 41.35100 35.70000 O 29.66100 40.65200 33.96100 H 29.54200 40.91800 33.03500 H 30.26400 39.88100 33.97700 C 29.66500 36.68900 37.78900 O 28.99100 36.95000 36.80300 N 29.19200 36.02800 38.84600 C 27.85000 35.48100 38.93000 C 27.92200 34.02500 39.39100 C 28.60500 33.81900 40.70200 C 28.25800 32.96100 41.71000 N 29.79300 34.42000 41.01400 C 30.14700 33.92900 42.17400 N 29.25000 33.04400 42.64100 H 29.79500 35.75500 39.62300 H 27.41700 35.49400 37.92200 H 26.92700 33.59100 39.43600 H 28.48900 33.48100 38.63100 H 27.41900 32.31000 41.83600 H 31.04600 34.19400 42.69500 H 29.30900 32.44300 43.46000 C 27.01300 36.44700 39.78300 O 26.94800 37.62100 39.45000 N 26.34300 35.96500 40.83400 C 25.66700 36.87700 41.74500 C 24.71300 36.13400 42.67500 C 23.53700 35.52000 41.99000 C 22.76600 36.01600 40.97600 C 22.96800 34.26100 42.34600 C 21.85300 34.05900 41.49700 C 23.28400 33.29800 43.30400 N 21.76300 35.13900 40.67300 C 21.06100 32.92200 41.59200 C 22.48900 32.17400 43.39800 C 21.39100 31.98900 42.55200 H 26.47900 35.01800 41.15200 H 25.13000 37.60900 41.13700 H 25.27400 35.35000 43.18400 H 24.38000 36.83600 43.44800 H 22.84700 36.94600 40.45100 H 21.04300 35.29000 39.98700 H 24.11600 33.44900 43.97700 H 20.20700 32.78000 40.94800 H 22.70500 31.42200 44.14100 H 20.78800 31.10200 42.66400 N 26.87800 38.88400 42.35100 C 27.93500 39.71000 42.91100 C 27.56100 41.18800 42.76200 C 27.24500 41.66400 41.33500 C 28.41400 41.57400 40.34400 C 28.49100 40.27400 39.54700 N 27.43600 40.20900 38.49700 H 28.05700 39.49400 43.97200 H 26.16300 39.36700 41.82300 H 28.88200 39.48600 42.40200 H 26.69400 41.37900 43.39700 H 28.37800 41.78700 43.16500 H 26.36800 41.14000 40.95600 H 26.96900 42.71100 41.45700 H 28.35600 42.39900 39.63300 H 29.34100 41.69000 40.90400 H 29.46000 40.21400 39.05100 H 28.38300 39.41400 40.20400 H 26.57600 40.65800 38.83800 H 27.78400 40.69400 37.59700 H 27.23300 39.20800 38.33500 C 26.75100 37.57900 42.57800 O 27.49300 36.95100 43.33300 N 27.37500 36.91500 46.10200 C 27.62100 35.52200 46.36700 C 26.80300 34.69800 45.36200 C 26.85400 33.19200 45.59300 C 25.91900 32.71700 46.70400 N 26.27000 31.35100 47.03100 C 25.59000 30.50100 47.79200 N 24.34200 30.73400 48.19300 N 26.16000 29.34300 48.10100 H 28.67500 35.26500 46.26100 H 27.25400 37.16200 45.12300 H 27.30300 35.31500 47.39600 H 25.77600 35.06400 45.43200 H 27.19900 34.93700 44.37400 H 26.60000 32.67200 44.66900 H 27.87800 32.91700 45.85000 H 26.02700 33.36500 47.58200 H 24.88200 32.76700 46.36000 H 27.22100 31.05200 46.79000 H 23.88000 30.03400 48.75400 H 23.90300 31.62800 48.05600 H 27.11400 29.17800 47.82200 H 25.60900 28.62200 48.58300 C 27.51900 37.86500 47.03100 O 27.85400 37.62100 48.18800 H 27.33100 38.90100 46.75000 N 31.59100 48.38100 40.88200 C 30.34000 48.69700 40.22900 C 30.53800 49.84300 39.23000 S 28.97800 50.28200 38.43700 H 32.32800 47.98700 40.29300 H 29.64100 48.99400 41.01600 H 30.96900 50.72600 39.70100 H 31.20500 49.51500 38.43100 H 28.41600 50.91000 39.46500 C 31.83900 48.78000 42.13500 O 31.01100 49.34700 42.83600 H 32.82800 48.59100 42.55200 C 29.85000 47.49200 39.41600 O 30.57100 47.00900 38.54900 N 28.61200 47.04700 39.63400 C 27.69500 47.44100 40.68900 C 26.47800 46.50300 40.51400 C 27.02400 45.34000 39.68800 C 27.98800 46.05500 38.75600 H 28.15100 47.36100 41.67600 H 27.38900 48.48600 40.57700 H 26.08600 46.19600 41.48000 H 25.69700 47.02800 39.96700 H 27.56400 44.64900 40.33500 H 26.24000 44.81800 39.15000 H 28.74600 45.42300 38.30100 H 27.45100 46.59500 37.97100 N 33.26900 49.97500 34.04300 C 32.26700 48.97700 33.70300 C 30.93200 49.42900 34.29500 C 29.78700 48.41600 34.20700 C 30.10300 47.16200 35.02500 C 28.50800 49.06300 34.73900 H 32.95000 50.89800 34.31500 H 32.57800 48.02300 34.13800 H 31.10900 49.66000 35.34900 H 30.64700 50.35900 33.80400 H 29.65000 48.14400 33.15500 H 30.58200 47.43400 35.96300 H 29.18500 46.63700 35.26300 H 30.76000 46.49800 34.47400 H 28.61500 49.26800 35.80100 H 28.31000 50.00400 34.23400 H 27.66700 48.39400 34.59300 C 34.54800 49.79000 33.71000 O 34.99800 48.73500 33.28900 H 35.23300 50.63100 33.82000 N 32.22500 47.60700 31.69900 C 32.38000 47.32100 30.28600 C 32.11100 45.83400 30.01800 C 30.77900 45.33700 30.58000 C 30.85600 44.77600 32.00200 O 31.69400 45.25000 32.80700 O 30.02700 43.89900 32.30900 H 31.66900 47.92000 29.71800 H 32.08600 46.76800 32.29200 H 33.40600 47.56500 29.98000 H 32.12300 45.67600 28.93700 H 32.93500 45.25000 30.43000 H 30.05600 46.15500 30.58000 H 30.38600 44.55300 29.93200 C 32.29500 48.84600 32.16900 O 32.44400 49.83200 31.44700 N 30.93800 36.54500 32.74200 C 29.91600 36.88700 31.72700 C 30.56100 37.74600 30.58100 O 31.63400 38.29700 30.81600 C 28.75900 37.67800 32.35100 C 28.24200 36.98200 33.61500 S 26.58200 37.59000 34.07600 C 27.07100 39.05700 35.02000 C 26.20300 36.52100 35.51400 C 25.81700 35.08300 35.16000 O 25.95500 34.31000 36.36000 C 24.36300 34.87300 34.65400 O 24.32300 34.14700 33.46300 C 23.67900 34.13200 35.84200 O 22.60500 33.32300 35.50900 C 24.88900 33.39000 36.45600 O 29.90600 37.79800 29.51400 N 25.64100 29.75600 39.98700 C 25.67400 29.70000 38.66300 N 25.38400 30.65200 37.79600 C 25.02000 31.80100 38.38500 C 24.87800 31.97100 39.77200 C 25.22200 30.88300 40.59800 N 25.17300 30.93600 41.92500 N 24.52000 33.26400 40.03800 C 24.44600 33.84500 38.88300 N 24.73600 33.01500 37.82800 H 24.21200 34.88100 38.76000 H 31.82900 36.29000 32.25100 H 29.55300 35.94900 31.29800 H 27.97300 37.75300 31.59800 H 28.89600 37.15900 34.47200 H 27.80000 38.77800 35.78200 H 25.38700 36.99700 36.06200 H 26.50200 34.65900 34.41300 H 23.85700 35.81200 34.42600 H 24.70200 33.25600 33.59100 H 23.29800 34.86000 36.56300 H 22.90600 32.59700 34.92600 H 25.10100 32.46800 35.89300 H 25.96800 28.74700 38.24300 H 25.60800 30.21100 42.48500 H 24.76700 31.75600 42.35800 H 30.62100 35.71700 33.26500 H 29.11000 38.68500 32.57700 H 28.16600 35.90800 33.44000 H 26.17600 39.50400 35.45000 H 27.10900 36.50000 36.13300 H 27.53600 39.77500 34.34200 H 31.11200 37.35400 33.40700 O 28.76100 35.67100 28.51000 H 28.99600 35.02400 29.18800 H 29.13600 36.52700 28.83700 O 31.50100 33.37900 30.03700 H 31.79700 32.86000 30.81100 H 30.53600 33.42400 30.11300 632 COMT transition state N -14.01900 2.77300 -9.00700 C -13.03300 1.72500 -9.14200 C -13.19800 0.68000 -8.03400 C -13.08800 1.27200 -6.63100 C -14.28700 2.13500 -6.16000 O -15.38100 2.02500 -6.77500 O -14.09200 2.90500 -5.21400 H -13.17500 1.23500 -10.10500 H -14.67900 2.66500 -8.23400 H -12.02600 2.16000 -9.09000 H -14.15200 0.16400 -8.15500 H -12.40200 -0.05600 -8.16600 H -13.01100 0.45600 -5.90700 H -12.17700 1.86600 -6.55700 C -14.15400 3.76700 -9.88300 O -13.46600 3.89300 -10.89000 H -14.92400 4.51500 -9.69300 C -10.79300 11.45900 -10.56400 O -10.14000 10.44500 -10.76500 H -11.56700 11.72300 -11.28500 N -10.61100 12.26800 -9.50500 C -9.50300 12.09200 -8.58700 C -9.55400 13.21800 -7.53600 C -8.51100 13.04000 -6.48900 C -7.20600 13.48500 -6.54900 C -8.65500 12.37800 -5.23500 C -7.40100 12.47900 -4.58300 C -9.71200 11.72100 -4.60200 N -6.55300 13.16300 -5.41200 C -7.19500 11.95400 -3.31800 C -9.49600 11.18400 -3.34800 C -8.26000 11.30300 -2.71400 H -9.58800 11.12300 -8.09400 H -11.03400 13.18400 -9.52300 H -8.54600 12.10300 -9.12100 H -9.39000 14.16400 -8.05500 H -10.54500 13.21500 -7.07800 H -6.72500 14.01300 -7.35000 H -5.58700 13.38000 -5.20800 H -10.66500 11.64800 -5.09800 H -6.23900 12.05800 -2.83300 H -10.29800 10.68100 -2.83600 H -8.12500 10.88900 -1.73000 C -7.34600 8.95700 -5.78800 O -6.29700 9.53300 -6.03700 H -8.14900 9.01300 -6.52300 N -7.56600 8.26000 -4.66400 C -6.66600 8.15400 -3.52600 C -7.48400 7.82300 -2.27100 C -8.16100 6.45300 -2.32200 S -9.38200 6.35300 -0.97000 C -10.48400 5.08700 -1.62900 H -8.44700 7.77400 -4.57600 H -6.17900 9.13000 -3.39300 H -6.81000 7.86400 -1.41600 H -8.23800 8.60200 -2.16000 H -8.70400 6.28600 -3.25100 H -7.43200 5.65300 -2.20300 H -10.97800 5.46200 -2.52100 H -9.92000 4.19100 -1.87400 H -11.22600 4.87200 -0.86800 N -4.91900 7.25600 -4.93200 C -3.78700 6.42900 -5.29000 C -3.73100 6.23300 -6.80800 C -5.04000 5.73300 -7.40400 N -5.62300 4.73300 -6.73100 O -5.52100 6.23000 -8.41400 H -5.11100 8.05400 -5.52900 H -3.89400 5.47800 -4.76700 H -3.49200 7.18300 -7.29400 H -2.94700 5.51800 -7.06300 H -6.45300 4.32200 -7.12700 H -5.13700 4.25000 -5.98000 C -5.51300 7.16400 -3.73800 O -5.18100 6.36100 -2.88000 C -2.49300 7.12700 -4.85000 O -2.27500 8.29100 -5.17200 N -1.64200 6.38800 -4.13400 C -0.49300 7.02900 -3.50100 C 0.50800 5.98900 -2.96100 C 1.26600 5.23300 -4.04800 C 1.49200 6.67900 -2.01800 H 0.00500 7.65000 -4.24500 H -1.90200 5.44000 -3.82600 H -0.85500 7.61400 -2.64300 H -0.08800 5.27000 -2.39200 H 0.57500 4.73800 -4.72200 H 1.90100 5.91100 -4.61100 H 1.88900 4.47500 -3.58200 H 1.98100 7.50500 -2.52700 H 0.97600 7.06900 -1.14600 H 2.24700 5.97200 -1.69000 N 3.59000 11.90000 -4.56600 C 3.83500 11.24000 -3.29200 C 4.59100 12.45400 -5.25700 O 5.74000 12.49100 -4.84400 C 2.51400 11.07800 -2.53900 C 2.69100 10.30200 -1.23400 C 1.34100 9.97200 -0.59700 C 0.75800 11.14500 0.17900 N -0.58400 10.78000 0.68600 H 4.26300 10.24800 -3.43900 H 4.37300 12.89200 -6.23100 H 2.70500 11.73100 -5.02400 H 4.53000 11.86700 -2.72400 H 2.11500 12.07000 -2.32900 H 1.80900 10.55000 -3.18300 H 3.21700 9.37200 -1.44300 H 3.29900 10.88600 -0.54400 H 0.64700 9.68200 -1.38600 H 1.45800 9.13600 0.09300 H 1.39400 11.37200 1.03700 H 0.69100 12.03700 -0.44400 H -0.53200 9.81600 1.14200 H -0.87700 11.44400 1.42800 H -1.27600 10.73400 -0.08900 N 1.11100 -5.17900 2.03900 C 0.28900 -3.99700 1.92000 C 0.11900 -3.60300 0.44300 C -1.00500 -2.58700 0.24400 C -1.09000 -2.13400 -1.22800 O -1.94100 -2.69900 -1.96300 O -0.33300 -1.22600 -1.59700 H -0.70700 -4.18800 2.31900 H 0.80100 -6.00800 1.53700 H 0.76800 -3.19400 2.48700 H 1.05700 -3.19100 0.06900 H -0.10800 -4.50800 -0.12400 H -1.96400 -3.02700 0.52400 H -0.81700 -1.70600 0.86000 C 2.12500 -5.27800 2.89700 O 2.54800 -4.33700 3.56100 H 2.60600 -6.24900 3.01600 N -4.55200 -2.41400 2.17300 C -5.32400 -1.42500 1.45100 H -4.77500 -3.38900 2.01600 H -6.38700 -1.60500 1.63000 H -5.04100 -0.44400 1.84500 C -3.60700 -2.05300 3.05300 O -3.30100 -0.88800 3.26300 H -3.08700 -2.83500 3.60700 N -5.38500 -2.54300 -0.70800 C -5.14200 -2.64600 -2.13600 C -5.55100 -4.01300 -2.66500 H -5.64600 -3.38100 -0.20700 H -4.07300 -2.48600 -2.31800 H -5.40100 -4.06000 -3.74100 H -4.95900 -4.78500 -2.18000 H -6.60800 -4.18400 -2.47500 C -5.08100 -1.42000 -0.05800 O -4.71100 -0.40500 -0.63500 C -5.92100 -1.59900 -2.92600 O -5.39000 -0.99500 -3.86600 N -7.17900 -1.41200 -2.56300 C -8.13500 -0.60600 -3.32300 C -7.83200 0.88900 -3.16500 C -8.88000 1.78100 -3.77700 C -8.53800 2.77100 -4.69100 C -10.21000 1.66000 -3.38600 C -9.50100 3.61900 -5.21200 C -11.17900 2.48200 -3.92100 C -10.83800 3.47100 -4.84400 O -11.76100 4.30500 -5.36100 H -8.09100 -0.85300 -4.38400 H -7.56800 -2.02200 -1.84100 H -9.11100 -0.80700 -2.87500 H -7.83100 1.05100 -2.08700 H -6.84700 1.12100 -3.56300 H -7.51000 2.89500 -4.99700 H -10.49100 0.92300 -2.65200 H -9.23700 4.38000 -5.92800 H -12.21300 2.35700 -3.63900 H -12.65600 3.93900 -5.18000 C -6.37200 -1.58500 -7.55500 O -6.28500 -2.04100 -8.68800 H -7.32900 -1.16300 -7.24700 N -5.37000 -1.57200 -6.67200 C -4.08800 -2.17300 -6.93400 H -5.56800 -1.35100 -5.70200 H -3.80200 -2.81700 -6.09900 H -4.17000 -2.79000 -7.83500 C -2.93900 -1.19800 -7.19500 O -1.82200 -1.64500 -7.42400 N -3.20500 0.10900 -7.18200 C -2.21900 1.05500 -7.68500 C -2.72300 2.50200 -7.54900 C -1.67000 3.45300 -8.05500 C -1.61500 3.80900 -9.39600 C -0.69600 3.95200 -7.19800 C -0.62200 4.64200 -9.88000 C 0.32200 4.75700 -7.67100 C 0.35900 5.10800 -9.01700 O 1.38800 5.91100 -9.43900 H -4.11900 0.46400 -6.89200 H -2.02100 0.83500 -8.74300 H -3.63300 2.61200 -8.13900 H -2.94900 2.72000 -6.50400 H -2.35600 3.44400 -10.08400 H -0.74100 3.70000 -6.15100 H -0.61100 4.92700 -10.92500 H 1.10400 5.11200 -7.02100 H 1.32300 6.07500 -10.38600 N -0.92000 1.08800 -5.63800 C 0.29600 1.08600 -4.85300 C -0.01900 1.62700 -3.44200 O -1.11000 0.96800 -2.85700 H 0.70100 0.07700 -4.77600 H -1.78600 0.99600 -5.12200 H -0.82200 0.10000 -2.48400 H 1.01900 1.75000 -5.34100 H 0.87400 1.55100 -2.81600 H -0.32300 2.67300 -3.53300 C -0.87200 0.91800 -6.96500 O 0.17600 0.77300 -7.57400 N -3.75300 -7.05200 1.06700 C -5.02500 -7.44400 1.63000 C -4.91600 -7.74100 3.14300 C -3.76000 -8.71400 3.40300 C -6.23900 -8.31700 3.63900 C -3.45200 -8.89500 4.88500 H -3.26600 -6.26700 1.48400 H -5.34100 -8.35100 1.10600 H -4.70800 -6.79800 3.66300 H -4.00900 -9.67900 2.95800 H -2.86400 -8.33900 2.90500 H -6.49400 -9.21000 3.07200 H -6.18100 -8.58400 4.68900 H -7.05900 -7.61400 3.52400 H -2.62300 -9.58700 5.00400 H -3.18200 -7.94500 5.33800 H -4.30300 -9.30100 5.42000 C -3.20900 -7.66000 0.01100 O -3.72700 -8.60300 -0.57800 H -2.24700 -7.29700 -0.35000 N -7.29200 -6.81200 1.12400 C -8.37300 -5.94300 0.70500 C -8.37900 -5.87500 -0.82900 C -9.46500 -4.95600 -1.38000 C -9.53700 -3.63700 -0.60000 O -8.57900 -2.83800 -0.66100 O -10.56600 -3.41200 0.07100 H -7.41800 -7.80500 0.96400 H -8.17700 -4.95500 1.13400 H -7.39200 -5.53300 -1.14400 H -8.52300 -6.88800 -1.21400 H -9.25500 -4.72900 -2.42900 H -10.44300 -5.43900 -1.32300 C -6.06000 -6.34900 1.37600 O -5.78200 -5.15400 1.42600 C -9.72300 -6.47000 1.19500 O -10.16900 -7.54400 0.80000 N -10.38900 -5.65900 2.01600 C -11.64600 -6.05100 2.62100 C -11.90600 -5.24300 3.91000 C -12.96600 -5.95200 4.76200 C -12.29200 -3.79700 3.60300 C -13.25000 -5.22600 6.07100 H -9.91300 -4.84100 2.39300 H -11.57600 -7.11500 2.87800 H -10.96200 -5.25500 4.46600 H -13.88500 -6.04700 4.18100 H -12.61000 -6.96300 4.97200 H -11.65200 -3.37600 2.83300 H -13.31900 -3.75200 3.25100 H -12.20100 -3.19100 4.50000 H -12.32500 -5.02700 6.60500 H -13.75400 -4.28300 5.88700 H -13.89600 -5.83600 6.69700 N -12.76600 -4.93900 0.78100 C -13.84600 -4.62800 -0.13700 C -13.70100 -3.16000 -0.54200 C -14.66200 -2.76700 -1.64500 N -15.20400 -1.55600 -1.52400 O -14.90900 -3.51900 -2.58600 H -13.81700 -5.26500 -1.02100 H -11.87600 -4.46500 0.60200 H -14.79200 -4.77500 0.38700 H -13.82300 -2.53200 0.33800 H -12.68800 -3.00900 -0.92200 H -14.91900 -0.92600 -0.79200 H -15.79400 -1.20500 -2.26300 C -12.84100 -5.92600 1.67500 O -13.82500 -6.64200 1.81200 C -13.80400 -4.92200 -5.77900 O -13.21600 -5.17300 -6.82900 H -14.80200 -5.33300 -5.63000 N -13.27400 -4.16900 -4.81500 C -11.92500 -3.66900 -4.92200 C -11.48700 -2.95800 -3.65400 S -12.30900 -1.36400 -3.42100 H -11.25400 -4.51600 -5.06400 H -13.79600 -4.03700 -3.94800 H -11.85500 -2.99100 -5.78800 H -11.73100 -3.57800 -2.79300 H -10.41200 -2.78600 -3.69700 H -11.63100 -0.69800 -4.35900 N -10.47900 -9.97400 2.37100 C -10.78300 -10.03000 3.77900 H -10.57100 -9.07900 1.90100 H -11.87000 -10.03300 3.92600 H -10.36900 -10.96600 4.16800 C -9.84900 -10.97200 1.73700 O -9.52100 -12.01600 2.28000 H -9.61700 -10.84600 0.68000 N -10.55400 -8.80500 5.83100 C -10.09900 -7.75800 6.72600 C -11.05400 -7.63200 7.90900 H -10.99100 -9.61100 6.25200 H -10.05800 -6.83400 6.14400 H -11.03300 -8.54800 8.49600 H -10.75300 -6.80100 8.53900 H -12.06500 -7.46200 7.55300 C -10.18900 -8.84600 4.53700 O -9.50900 -7.98400 4.00400 C -8.70100 -8.08000 7.26100 O -8.43400 -9.19200 7.71600 N -7.85600 -7.05300 7.26400 C -6.50700 -7.16000 7.78900 C -6.01000 -5.75500 8.16200 O -6.90000 -5.14000 9.06300 H -8.08700 -6.18100 6.74700 H -6.37200 -4.48700 9.59100 H -5.82900 -7.58400 7.03500 H -5.00900 -5.83500 8.59600 H -5.94600 -5.15700 7.24300 N -7.26500 -7.68900 10.01100 C -7.26900 -8.33600 11.30900 C -8.53500 -7.93400 12.08000 C -8.55100 -8.57000 13.47700 C -9.76000 -8.10300 14.26600 N -10.76500 -8.97000 14.37100 O -9.82300 -6.97700 14.75200 H -7.26200 -9.41700 11.16800 H -7.59400 -6.72600 9.96700 H -6.37400 -8.05400 11.87900 H -8.55900 -6.84800 12.17200 H -9.41000 -8.26200 11.51700 H -8.54700 -9.65600 13.39000 H -7.64900 -8.27500 14.01600 H -11.58400 -8.70800 14.90100 H -10.70400 -9.90300 14.00100 C -6.47000 -8.09000 9.00900 O -5.76300 -9.08700 9.04600 N 3.29600 -1.69800 4.12600 C 2.70800 -0.47500 3.61000 C 2.70200 -0.49900 2.07100 C 2.36400 0.84400 1.48700 C 3.38100 1.73700 1.17200 C 1.04600 1.20400 1.23400 C 3.08700 2.97000 0.61700 C 0.75300 2.42900 0.65900 C 1.77200 3.31600 0.35600 H 1.67500 -0.38200 3.94500 H 2.81000 -2.56600 3.91100 H 3.29100 0.37100 3.98300 H 3.69600 -0.79900 1.73900 H 1.98000 -1.25100 1.74500 H 4.40500 1.44800 1.34600 H 0.25100 0.51200 1.47500 H 3.88300 3.65300 0.37600 H -0.26900 2.69000 0.43800 H 1.53400 4.27000 -0.08500 C 4.36600 -1.74500 4.91200 O 5.05400 -0.77100 5.20100 H 4.65100 -2.71200 5.32700 C 1.75600 5.90000 5.74400 O 2.28800 6.97900 5.98700 H 2.09800 5.02400 6.29600 N -0.64300 9.03600 4.65700 C -1.64200 9.94400 5.18300 C -3.06100 9.40100 4.95100 C -3.30900 9.05300 3.50000 N -3.15700 10.03600 2.63000 O -3.67000 7.92100 3.19800 H -1.51800 10.05600 6.26000 H -0.24500 9.26200 3.74700 H -1.50900 10.90700 4.67500 H -3.19700 8.51000 5.56500 H -3.75300 10.17000 5.28500 H -3.27900 9.82600 1.64600 H -2.87200 10.96200 2.92400 N -2.21500 1.68500 4.41600 N 0.78300 5.73400 4.84400 C -3.01900 2.68100 3.72600 C 0.22100 6.84900 4.10800 C -0.70300 6.34500 2.99600 C -1.06700 7.44800 1.98500 C -0.57900 7.75800 5.04100 O -0.35800 8.47900 1.99000 O -2.00900 7.25300 1.21000 O -1.15400 7.32100 6.03400 C -2.41600 2.97100 2.35100 C -3.08100 4.12800 1.59500 O -3.04100 4.05100 0.34600 O -3.59800 5.05900 2.22500 H -2.46700 0.71500 4.26500 H 0.28700 4.84900 4.80500 H 1.04500 7.42700 3.67500 H -0.18800 5.55300 2.44800 H -1.62800 5.93900 3.40700 H -2.99700 3.60400 4.32400 H -1.36800 3.24200 2.49900 H -2.45000 2.06800 1.73900 C -5.78200 8.97400 0.84500 C -6.43300 8.05400 1.74300 C -7.75000 8.37000 2.16400 C -8.36800 9.51400 1.73000 C -7.72400 10.38500 0.83700 C -6.45200 10.10000 0.37700 O -4.52600 8.67200 0.52600 O -5.82600 6.97700 2.07600 H -4.27600 9.01600 -0.41600 H -8.27200 7.69200 2.81600 H -9.36700 9.74300 2.05900 H -8.22400 11.28300 0.51700 H -5.95800 10.73600 -0.34100 O -4.37700 6.20700 -0.25000 H -4.52900 6.45000 -1.17700 H -3.80300 5.41500 -0.23400 C -1.03200 1.99700 4.95300 O -0.56800 3.12900 4.96000 H -0.44800 1.19800 5.41000 Mg -3.89500 6.88000 1.50800 C -4.46800 2.22300 3.60100 O -5.14100 2.48700 2.61500 N -4.94300 1.56700 4.66000 C -6.28600 1.02200 4.74600 C -6.21400 -0.43800 5.19500 C -5.53300 -0.65300 6.50600 C -5.88200 -1.51900 7.50700 N -4.34600 -0.05400 6.82500 C -3.99400 -0.55300 7.98200 N -4.89200 -1.44200 8.44100 H -4.34000 1.29200 5.43500 H -6.72300 1.04400 3.73900 H -7.20800 -0.87300 5.23400 H -5.64500 -0.97600 4.43200 H -6.72100 -2.17100 7.62700 H -3.09700 -0.29100 8.50700 H -4.83300 -2.04600 9.25700 C -7.11800 1.98100 5.61000 O -7.17300 3.16100 5.29600 N -7.79800 1.48900 6.65000 C -8.47200 2.39400 7.57000 C -9.42100 1.64400 8.49800 C -10.59800 1.03100 7.81300 C -11.37000 1.52800 6.80200 C -11.16500 -0.22900 8.16900 C -12.28200 -0.43000 7.32000 C -10.84800 -1.19300 9.12500 N -12.37300 0.65000 6.49800 C -13.07200 -1.56900 7.41500 C -11.64200 -2.31800 9.21800 C -12.74000 -2.50200 8.37300 H -7.67200 0.53600 6.95600 H -9.01200 3.12900 6.96900 H -8.85600 0.85900 9.00100 H -9.75300 2.34100 9.27600 H -11.29000 2.45800 6.27700 H -13.09400 0.80200 5.81400 H -10.01500 -1.04200 9.79700 H -13.92700 -1.71100 6.77200 H -11.42400 -3.07100 9.96000 H -13.34200 -3.39100 8.48500 N -7.25200 4.39600 8.17600 C -6.19400 5.21800 8.73800 C -6.56500 6.69800 8.59300 C -6.87900 7.17900 7.16800 C -5.70700 7.09500 6.17800 C -5.62800 5.79900 5.37500 N -6.68200 5.73900 4.32300 H -6.07300 4.99800 9.79900 H -7.96000 4.88000 7.63800 H -5.24700 4.99400 8.23000 H -7.43200 6.88900 9.22800 H -5.74700 7.29300 8.99900 H -7.75400 6.65700 6.78500 H -7.15500 8.22600 7.29400 H -5.76300 7.92400 5.47200 H -4.78200 7.20800 6.74200 H -4.65800 5.74200 4.88100 H -5.73600 4.93600 6.02700 H -7.53800 6.20000 4.66200 H -6.33300 6.21200 3.42100 H -6.89600 4.73900 4.16600 C -7.38500 3.09200 8.40400 O -6.64800 2.46100 9.16000 N -6.75900 2.42200 11.92600 C -6.51000 1.02800 12.18800 C -7.32800 0.20500 11.18200 C -7.27500 -1.30100 11.41100 C -8.21000 -1.77800 12.52200 N -7.85800 -3.14500 12.84600 C -8.53800 -3.99600 13.60600 N -7.96800 -5.15600 13.91100 N -9.78500 -3.76400 14.00800 H -5.45600 0.77200 12.08100 H -6.88200 2.67000 10.94700 H -6.82800 0.81900 13.21700 H -8.35500 0.57000 11.25300 H -6.93300 0.44600 10.19500 H -7.52900 -1.82000 10.48600 H -6.25200 -1.57500 11.66700 H -8.10100 -1.13200 13.40100 H -9.24700 -1.72800 12.17900 H -6.90700 -3.44300 12.60300 H -7.01400 -5.32000 13.63100 H -8.51800 -5.87700 14.39300 H -10.24600 -4.46400 14.56900 H -10.22300 -2.86900 13.87400 C -6.61000 3.37100 12.85600 O -6.27100 3.12500 14.01100 H -6.79700 4.40800 12.57700 N -2.53800 13.89500 6.71000 C -3.79000 14.20700 6.05600 C -3.59300 15.35300 5.05700 S -5.15300 15.78500 4.25800 H -1.80100 13.49900 6.12000 H -4.49000 14.50400 6.84300 H -3.16700 16.23800 5.52800 H -2.92300 15.02600 4.26000 H -5.72100 16.41200 5.28400 C -2.28900 14.29600 7.96100 O -3.11700 14.86300 8.66200 H -1.29900 14.10900 8.37700 C -4.27600 13.00000 5.24400 O -3.55200 12.51500 4.38200 N -5.51600 12.55800 5.45600 C -6.43600 12.95000 6.51000 C -7.65100 12.01000 6.33100 C -7.10300 10.85000 5.50300 C -6.13800 11.56700 4.57500 H -5.98300 12.87000 7.49800 H -6.74300 13.99500 6.39700 H -8.04300 11.70000 7.29700 H -8.43300 12.53400 5.78600 H -6.56400 10.15700 6.14900 H -7.88700 10.32900 4.96300 H -5.37800 10.93800 4.11900 H -6.67400 12.10900 3.79100 N -0.85900 15.48800 -0.13400 C -1.85900 14.48900 -0.47400 C -3.19600 14.93800 0.11800 C -4.33700 13.92100 0.03600 C -5.61800 14.56600 0.56600 C -4.01400 12.67200 0.86000 H -1.17900 16.41000 0.14000 H -1.54800 13.53500 -0.03800 H -3.01800 15.17400 1.17200 H -3.48500 15.86600 -0.37600 H -4.47300 13.64400 -1.01400 H -5.51200 14.77500 1.62700 H -5.81900 15.50400 0.05800 H -6.45700 13.89400 0.42200 H -3.52700 12.94900 1.79200 H -4.93100 12.14900 1.11000 H -3.36300 12.00400 0.30700 C 0.41900 15.30600 -0.46800 O 0.87100 14.25100 -0.89000 H 1.10200 16.14800 -0.35800 N -1.90200 13.11700 -2.47700 C -1.74500 12.83000 -3.88900 C -2.01200 11.34200 -4.15500 C -3.34500 10.84400 -3.59500 C -3.27200 10.29000 -2.17100 O -4.10700 9.41800 -1.86300 O -2.43400 10.76200 -1.36700 H -2.45600 13.42800 -4.45900 H -2.04000 12.27800 -1.88200 H -0.71900 13.07400 -4.19400 H -1.99800 11.18200 -5.23600 H -1.18800 10.76000 -3.74100 H -4.07000 11.66100 -3.60200 H -3.73400 10.05700 -4.24200 C -1.83100 14.35600 -2.00700 O -1.68200 15.34200 -2.73000 N -8.96300 -3.56300 7.74900 N -8.48900 -4.73500 5.80700 N -8.74500 -3.83200 3.61800 N -9.61400 -1.22800 5.86900 N -9.39500 -1.47000 3.65900 N -3.18700 2.05600 -1.43800 C -4.20500 2.39600 -2.45900 C -8.91100 -3.61100 6.42200 C -8.45400 -4.78600 4.48300 C -9.11100 -2.68500 4.21200 C -9.25500 -2.52100 5.59900 C -9.68700 -0.64400 4.71600 C -9.23500 -1.08700 2.29000 C -10.44700 -0.35800 1.66600 C -9.76200 0.37900 0.47800 C -8.31200 0.60100 0.99200 C -7.93700 2.05100 1.31300 C -6.95100 4.86400 0.92700 C -5.90100 2.47100 -0.59200 C -5.36600 3.18400 -1.83800 C -3.55700 3.25300 -3.60300 O -8.18200 -0.15200 2.20500 O -11.51600 -1.17400 1.33400 O -9.78900 -0.35300 -0.71100 O -4.20800 3.30000 -4.67300 O -2.48700 3.80800 -3.36600 S -7.58000 3.04100 -0.17500 H -8.52600 -4.28800 8.30700 H -9.36900 -2.74400 8.18300 H -8.15800 -5.73700 4.06000 H -9.92200 0.39200 4.59600 H -9.00700 -2.00400 1.72500 H -11.21100 -1.90100 0.75400 H -10.83400 0.37300 2.38100 H -9.41100 -1.24300 -0.57600 H -10.27200 1.31400 0.24000 H -7.62000 0.16500 0.25800 H -8.75700 2.54100 1.84100 H -7.03000 2.06100 1.93000 H -6.22700 4.44500 1.61300 H -7.88700 5.22400 1.32700 H -6.52400 5.45700 0.13200 H -5.27100 2.65200 0.28100 H -5.95800 1.39600 -0.77200 H -6.14200 3.27500 -2.60000 H -5.01500 4.18500 -1.58800 H -4.56500 1.45700 -2.88800 H -3.01500 2.86800 -0.77500 H -2.29500 1.79800 -1.92500 H -3.50600 1.23100 -0.91300 O -5.37100 1.17700 -5.66400 H -5.13500 0.53000 -4.98700 H -4.99100 2.03200 -5.33800 O -2.63000 -1.11300 -4.13700 H -2.33400 -1.63400 -3.36500 H -3.59500 -1.07300 -4.06400 632 COMT product state N 19.70700 36.69900 25.04900 C 20.77500 35.72900 24.94700 C 20.63800 34.63600 26.01000 C 20.75700 35.16400 27.43700 C 19.64300 36.16100 27.84200 O 19.96200 37.12800 28.55400 O 18.48800 35.94400 27.40800 H 20.71100 35.26300 23.96400 H 19.05000 36.56200 25.81200 H 21.74700 36.22900 25.06000 H 19.68500 34.12000 25.88200 H 21.44000 33.91300 25.84400 H 20.68700 34.32100 28.13100 H 21.73200 35.63500 27.57700 C 19.61200 37.77700 24.26800 O 20.37500 38.01500 23.33600 H 18.81000 38.48800 24.46900 C 22.06300 45.41500 24.32200 O 22.70300 44.37700 24.20000 H 21.32600 45.66800 23.56000 N 22.23500 46.25600 25.36100 C 23.37500 46.05700 26.23200 C 23.47400 47.16600 27.29200 C 24.67800 46.92700 28.14300 C 25.98100 47.08800 27.76600 C 24.69800 46.37900 29.46200 C 26.06100 46.24900 29.82500 C 23.70800 45.98300 30.36100 N 26.81300 46.71500 28.78600 C 26.44200 45.74900 31.06400 C 24.09100 45.47800 31.58300 C 25.44000 45.36500 31.93300 H 23.23700 45.10500 26.74400 H 21.85800 47.19200 25.31100 H 24.30000 46.03000 25.64400 H 23.57400 48.12000 26.77400 H 22.57500 47.16600 27.90800 H 26.38200 47.42700 26.82800 H 27.81200 46.63100 28.70700 H 22.66800 46.07300 30.09500 H 27.48900 45.65600 31.32100 H 23.34600 45.16600 32.29600 H 25.71100 44.97300 32.89900 C 25.80200 42.90900 28.72500 O 26.81800 43.39300 28.23200 H 24.88000 42.95600 28.14500 N 25.75600 42.32800 29.92900 C 26.78800 42.33000 30.95400 C 26.14300 41.94800 32.28900 C 25.56900 40.53600 32.30500 S 24.58800 40.29400 33.81500 C 23.37300 39.09200 33.21500 H 24.86400 41.95800 30.23200 H 27.18800 43.35400 31.02500 H 26.90400 42.03900 33.06400 H 25.35100 42.66600 32.50300 H 24.89700 40.35400 31.46600 H 26.35800 39.78300 32.27100 H 22.78900 39.53600 32.41500 H 23.89300 38.20700 32.86000 H 22.73200 38.84800 34.05400 N 28.45900 41.55600 29.38100 C 29.70500 40.94900 28.97700 C 29.79000 40.83300 27.45500 C 28.61100 40.10000 26.83800 N 28.31500 38.93500 27.42800 O 27.97600 40.54100 25.88900 H 28.07500 42.28900 28.78200 H 29.77000 39.96600 29.44700 H 29.84600 41.82800 27.00400 H 30.69900 40.29200 27.17400 H 27.59900 38.35900 27.01800 H 28.92800 38.53900 28.13300 C 28.02900 41.48700 30.64700 O 28.59400 40.82400 31.51000 C 30.89300 41.81100 29.43400 O 30.93200 43.00900 29.17600 N 31.85800 41.15100 30.07600 C 33.01200 41.85300 30.61200 C 34.04300 40.85700 31.17700 C 34.84700 40.17500 30.07500 C 34.97500 41.56100 32.15600 H 33.48300 42.43100 29.81700 H 31.75100 40.16300 30.31800 H 32.66600 42.50200 31.43100 H 33.46300 40.09600 31.71100 H 34.18500 39.63700 29.40200 H 35.40600 40.90600 29.49500 H 35.53800 39.46000 30.51200 H 35.48500 42.37300 31.64900 H 34.40700 41.95400 32.99400 H 35.71300 40.85700 32.52800 N 37.73000 46.38600 29.08000 C 38.03800 45.73100 30.33800 C 38.68300 46.99300 28.34800 O 39.82800 47.11700 28.72700 C 36.75300 45.60500 31.15800 C 36.99000 44.98100 32.53200 C 35.66600 44.72800 33.25600 C 35.14300 45.92700 34.03700 N 33.81300 45.57600 34.58800 H 38.45200 44.73600 30.17700 H 38.41300 47.39100 27.37000 H 36.82200 46.21100 28.67700 H 38.76100 46.36300 30.86800 H 36.32800 46.60100 31.28400 H 36.03100 45.00000 30.60100 H 37.50600 44.03000 32.40300 H 37.62300 45.63800 33.12600 H 34.91200 44.44200 32.52000 H 35.78300 43.90000 33.95500 H 35.80600 46.13800 34.87700 H 35.06400 46.81600 33.41000 H 33.88500 44.62200 35.04100 H 33.51000 46.23100 35.35200 H 33.10100 45.51600 33.84300 N 35.21400 29.48300 36.10800 C 34.41800 30.67900 35.99200 C 34.23600 31.09500 34.52500 C 33.15000 32.16100 34.37400 C 33.06100 32.67800 32.92900 O 32.26700 32.09600 32.14800 O 33.78100 33.64600 32.62000 H 33.42400 30.48800 36.39800 H 34.91000 28.66400 35.58300 H 34.91400 31.47700 36.55300 H 35.17900 31.48100 34.13200 H 33.95400 30.21500 33.94500 H 32.17300 31.75200 34.64300 H 33.37000 33.01400 35.02100 C 36.21700 29.36700 36.98400 O 36.63500 30.30500 37.65600 H 36.68700 28.39100 37.10800 N 29.56900 32.24200 36.37500 C 28.80200 33.20200 35.61400 H 29.35800 31.26400 36.21400 H 27.73600 32.98900 35.73000 H 29.02500 34.19800 36.00800 C 30.57000 32.62600 37.18800 O 30.90000 33.79500 37.33500 H 31.11200 31.86000 37.74200 N 28.76200 32.12100 33.44600 C 29.04500 32.03800 32.02800 C 28.67800 30.67700 31.45800 H 28.36300 31.32100 33.92000 H 30.11400 32.23200 31.88100 H 28.91900 30.64200 30.39800 H 29.23500 29.90600 31.98400 H 27.60900 30.51100 31.55600 C 29.14000 33.20300 34.12800 O 29.68600 34.16300 33.58700 C 28.27100 33.08400 31.23600 O 28.80200 33.65400 30.26600 N 27.02100 33.28800 31.60700 C 26.05000 34.03000 30.80800 C 26.29400 35.53800 30.83900 C 25.23000 36.30500 30.10800 C 23.91300 36.26900 30.55400 C 25.53600 37.08100 28.99900 C 22.91800 36.94100 29.87500 C 24.54900 37.77500 28.32000 C 23.21800 37.69000 28.73500 O 22.26700 38.33400 28.04000 H 26.11600 33.71000 29.76800 H 26.62900 32.69400 32.35300 H 25.07800 33.84100 31.27500 H 26.25900 35.82900 31.89000 H 27.28000 35.77800 30.44300 H 23.67000 35.70600 31.44100 H 26.56000 37.15800 28.65800 H 21.89300 36.88100 30.20600 H 24.80000 38.37300 27.45600 H 21.37100 37.98100 28.31500 C 27.90400 32.98200 26.56600 O 28.09700 32.75700 25.37900 H 26.91300 33.31700 26.87100 N 28.83800 32.84100 27.50800 C 30.14200 32.30200 27.23900 H 28.60200 33.02700 28.47400 H 30.45800 31.68500 28.08200 H 30.07300 31.67200 26.34400 C 31.26000 33.30200 26.94800 O 32.38900 32.88500 26.73000 N 30.94500 34.59800 26.89500 C 31.90200 35.56000 26.37900 C 31.37200 36.99600 26.48000 C 32.44000 37.94700 26.01300 C 32.68200 38.12800 24.65800 C 33.26400 38.60000 26.91900 C 33.73600 38.90100 24.22000 C 34.32700 39.37300 26.49400 C 34.58800 39.51900 25.13000 O 35.67400 40.21200 24.75000 H 30.03300 34.93500 27.19700 H 32.10900 35.32500 25.32400 H 30.47700 37.09700 25.86000 H 31.10100 37.22100 27.51200 H 32.03600 37.66300 23.92600 H 33.06100 38.49400 27.97600 H 33.91100 39.04000 23.16300 H 34.96900 39.88300 27.19500 H 35.68700 40.35300 23.74100 N 33.20000 35.69700 28.42000 C 34.41500 35.76700 29.19900 C 34.07700 36.29400 30.60500 O 32.99000 35.60800 31.16500 H 34.87300 34.78100 29.27600 H 32.32700 35.72500 28.92400 H 35.10400 36.46600 28.70800 H 34.96100 36.22600 31.24600 H 33.77100 37.34200 30.52000 H 33.31400 34.77400 31.62400 C 33.24900 35.47900 27.10300 O 34.30100 35.28700 26.51400 N 30.33500 27.64300 35.16000 C 29.03600 27.28300 35.68400 C 29.09100 26.98700 37.20200 C 30.26000 26.04200 37.51300 C 27.76200 26.37700 37.64100 C 30.49800 25.86200 39.00800 H 30.82000 28.42800 35.57600 H 28.72100 26.38000 35.15100 H 29.25300 27.93700 37.72600 H 30.05800 25.07600 37.04900 H 31.16500 26.44800 37.06000 H 27.54400 25.49300 37.04700 H 27.79300 26.09300 38.68800 H 26.93600 27.07100 37.51100 H 31.37800 25.24700 39.16900 H 30.65900 26.82500 39.48600 H 29.65400 25.37600 39.48500 C 30.85700 27.06200 34.07800 O 30.30300 26.16500 33.45500 H 31.83100 27.40500 33.72900 N 26.78400 27.93900 35.14900 C 25.71900 28.81600 34.70800 C 25.76200 28.89900 33.17500 C 24.72700 29.85900 32.59600 C 24.64300 31.16200 33.39600 O 25.64600 31.92200 33.44900 O 23.57300 31.41600 33.97700 H 26.65500 26.94400 34.98200 H 25.90200 29.80200 35.14800 H 26.76800 29.21200 32.89200 H 25.59300 27.89800 32.77400 H 24.98900 30.11000 31.56400 H 23.73300 29.40600 32.60000 C 28.02300 28.38800 35.39600 O 28.32000 29.58400 35.42700 C 24.34800 28.28900 35.14200 O 23.91200 27.23100 34.70200 N 23.66300 29.07600 35.97000 C 22.38700 28.67000 36.52400 C 22.11900 29.38500 37.86500 C 21.04200 28.62800 38.65300 C 21.75200 30.85300 37.65700 C 20.71700 29.28300 39.99000 H 24.12500 29.88400 36.38000 H 22.43900 27.58900 36.70500 H 23.06000 29.33000 38.42500 H 20.14100 28.55900 38.04300 H 21.40400 27.61200 38.82100 H 22.40900 31.32600 36.92900 H 20.73300 30.94000 37.29100 H 21.84000 31.39900 38.59300 H 21.62900 29.46500 40.55400 H 20.20900 30.23000 39.83800 H 20.06300 28.63500 40.56500 N 21.29900 29.91900 34.73900 C 20.20400 30.26500 33.85500 C 20.32600 31.73900 33.45900 C 19.30300 32.09300 32.39600 N 18.41600 33.03100 32.73200 O 19.27600 31.51600 31.31400 H 20.21800 29.65200 32.95400 H 22.18900 30.37800 34.56600 H 19.27700 30.11400 34.41200 H 20.22800 32.36300 34.34500 H 21.31800 31.90800 33.03800 H 18.49600 33.54800 33.59100 H 17.74200 33.32800 32.04300 C 21.20600 28.88100 35.57600 O 20.20500 28.18400 35.66200 C 20.43600 30.09700 28.13800 O 21.06200 29.78400 27.12900 H 19.38900 29.80300 28.21000 N 20.97400 30.77900 29.15100 C 22.34900 31.19800 29.14400 C 22.69400 31.83800 30.47600 S 21.84500 33.42400 30.70500 H 22.98400 30.32600 28.99200 H 20.40600 30.98700 29.97300 H 22.53200 31.90800 28.31900 H 22.36300 31.18500 31.28300 H 23.76600 32.00300 30.55100 H 22.50100 34.09800 29.76100 N 23.49400 24.76800 36.30600 C 23.16300 24.70700 37.70700 H 23.40000 25.65700 35.83100 H 22.07400 24.74300 37.83000 H 23.53900 23.75000 38.08500 C 24.18400 23.78900 35.70100 O 24.53000 22.76300 36.26400 H 24.44900 23.91700 34.65200 N 23.44500 25.84200 39.80000 C 23.89900 26.84900 40.74000 C 22.94000 26.91900 41.92500 H 22.99000 25.02800 40.18800 H 23.94300 27.79900 40.20000 H 22.96500 25.97800 42.47000 H 23.23600 27.72400 42.59100 H 21.93100 27.10200 41.57200 C 23.78300 25.85500 38.50000 O 24.46400 26.73100 37.98700 C 25.29800 26.50100 41.25900 O 25.55800 25.38200 41.69300 N 26.15700 27.51800 41.27500 C 27.51600 27.38000 41.76400 C 28.05900 28.77100 42.11800 O 27.20300 29.41800 43.02800 H 25.93400 28.39700 40.78600 H 28.16500 26.94300 40.99200 H 29.06400 28.66500 42.54100 H 28.13400 29.36100 41.19300 H 27.73800 30.13000 43.46700 N 26.78300 26.84400 43.99400 C 26.79200 26.18800 45.28900 C 25.54900 26.60400 46.08500 C 25.58700 26.02300 47.50500 C 24.40400 26.51500 48.31900 N 23.44500 25.62700 48.56300 O 24.32500 27.67800 48.70800 H 26.77800 25.10800 45.14400 H 26.44200 27.80100 43.95800 H 27.70200 26.45600 45.84100 H 25.51500 27.69300 46.13600 H 24.65800 26.24900 45.56600 H 25.59900 24.93500 47.46000 H 26.50400 26.34800 48.00100 H 22.64600 25.90800 49.11200 H 23.51700 24.66900 48.26500 C 27.56300 26.44700 42.98200 O 28.26600 25.44800 43.00300 N 37.44000 32.95000 38.14500 C 36.91300 34.17900 37.58600 C 36.91700 34.13500 36.04900 C 36.64600 35.49100 35.46100 C 37.70200 36.35300 35.19500 C 35.35200 35.90000 35.16100 C 37.47400 37.60200 34.64700 C 35.12300 37.14200 34.59100 C 36.18300 37.99700 34.34200 H 35.87800 34.31200 37.90100 H 36.93900 32.08900 37.94100 H 37.52900 35.00700 37.94800 H 37.89300 33.78600 35.71300 H 36.15600 33.42400 35.72000 H 38.70800 36.02200 35.39600 H 34.51700 35.23700 35.34900 H 38.29900 38.26200 34.43900 H 34.11700 37.43700 34.32700 H 35.98900 38.96300 33.90000 C 38.49200 32.90100 38.96500 O 39.19700 33.86800 39.22900 H 38.73800 31.94500 39.42700 C 36.24100 40.56600 39.68600 O 36.81100 41.62500 39.91500 H 36.56200 39.68100 40.23500 N 32.07900 36.43300 38.40600 C 31.31500 37.42100 37.66800 C 31.91100 37.63700 36.27600 C 31.26600 38.78600 35.49700 O 30.91900 39.80900 36.10300 O 31.17600 38.63700 34.25000 H 31.79300 35.46700 38.29800 H 31.37300 38.36800 38.22500 H 32.96800 37.88900 36.39200 H 31.83700 36.71800 35.68900 N 33.63700 43.65700 38.66700 C 32.58300 44.49100 39.21400 C 31.18200 43.96500 38.86400 C 30.99700 43.66000 37.40200 N 31.38200 44.57500 36.54500 O 30.44400 42.59300 37.06200 H 32.65300 44.48600 40.30200 H 34.10500 43.98500 37.83000 H 32.71700 45.50000 38.80900 H 30.97700 43.07300 39.45700 H 30.49000 44.76700 39.13300 H 31.24100 44.38500 35.56100 H 31.82900 45.44600 36.83600 N 35.24600 40.43300 38.80000 C 34.69300 41.56100 38.08000 C 33.75500 42.36500 38.98300 O 33.15100 41.84400 39.91400 C 33.88900 41.07200 36.87100 C 33.45500 42.22100 35.94700 O 34.16100 43.24700 35.92400 O 32.42600 42.06800 35.26200 H 34.73700 39.55900 38.74400 H 35.51500 42.20400 37.74900 H 34.50800 40.39200 36.28100 H 32.99400 40.53500 37.18700 C 27.94800 40.10100 35.17400 C 28.52300 43.52400 34.84500 O 29.81600 43.32100 34.45800 C 27.86600 42.45400 35.45000 O 28.60700 41.29100 35.57400 C 26.57100 42.61300 35.92900 C 25.94200 43.84200 35.80700 C 26.58600 44.90000 35.18800 C 27.86900 44.73900 34.69100 H 28.36900 45.53200 34.15900 H 29.95000 43.70400 33.52900 H 26.03100 41.78600 36.35800 H 24.94200 43.96100 36.18400 H 26.09600 45.85400 35.08900 H 28.51200 39.26900 35.58600 H 26.91800 40.06500 35.52700 H 27.94500 40.01800 34.08500 C 33.29500 36.72900 38.88700 O 33.79800 37.84000 38.80300 H 33.86400 35.93900 39.37800 Mg 30.59300 41.62000 35.27200 O 30.66100 41.04800 33.36100 H 29.99300 41.04700 32.66400 H 30.88800 40.11400 33.53800 C 29.84500 37.02700 37.56400 O 29.19000 37.29600 36.56000 N 29.33900 36.43900 38.64300 C 27.96100 36.01200 38.77100 C 27.93500 34.53500 39.15600 C 28.63100 34.23800 40.44100 C 28.27700 33.32600 41.39700 N 29.83400 34.79500 40.77600 C 30.18500 34.22500 41.90400 N 29.27500 33.33000 42.32300 H 29.92700 36.13100 39.42300 H 27.48200 36.12700 37.79000 H 26.91300 34.16800 39.19200 H 28.44600 33.99300 38.35400 H 27.42200 32.69100 41.48400 H 31.09200 34.45000 42.42800 H 29.32300 32.66200 43.09700 C 27.24800 36.99800 39.71300 O 27.51000 38.19000 39.63600 N 26.30100 36.52500 40.53000 C 25.63400 37.41900 41.47100 C 24.63500 36.65000 42.33000 C 23.50200 36.03800 41.57200 C 22.78500 36.54700 40.52800 C 22.93100 34.76300 41.87000 C 21.87100 34.56500 40.95200 C 23.21000 33.78000 42.81800 N 21.80900 35.66500 40.15100 C 21.10200 33.40800 40.96600 C 22.43900 32.63900 42.83100 C 21.39800 32.45500 41.91500 H 26.13500 35.53700 40.64400 H 25.14100 38.20900 40.89900 H 25.18000 35.86100 42.84700 H 24.25800 37.33300 43.10100 H 22.89300 37.48500 40.02000 H 21.13900 35.81900 39.41700 H 24.00300 33.93200 43.53500 H 20.29700 33.26900 40.26000 H 22.62700 31.86800 43.56200 H 20.81300 31.55000 41.96300 N 26.79500 39.35900 42.36200 C 27.85600 40.11000 43.01500 C 27.50100 41.60100 43.03400 C 27.21600 42.25100 41.67400 C 28.41700 42.31200 40.72400 C 28.68700 41.00000 39.98000 N 28.44400 41.12700 38.51200 H 27.96600 39.78200 44.04900 H 26.10000 39.89500 41.86200 H 28.80400 39.92700 42.49400 H 26.62200 41.72400 43.66700 H 28.32000 42.13700 43.51500 H 26.37800 41.76500 41.17600 H 26.91700 43.27200 41.90300 H 28.23300 43.09600 39.99100 H 29.29200 42.60700 41.30200 H 29.71600 40.67100 40.10800 H 28.04000 40.20000 40.33500 H 27.53600 41.58100 38.33100 H 29.20500 41.66100 38.02800 H 28.43200 40.18200 38.10600 C 26.70700 38.03000 42.38600 O 27.43700 37.31800 43.06900 N 27.17700 37.01300 45.88400 C 27.43100 35.60600 46.04400 C 26.64900 34.84600 44.96300 C 26.68900 33.32900 45.12200 C 25.71600 32.80600 46.17900 N 26.09600 31.44800 46.51300 C 25.47100 30.62800 47.35400 N 24.24100 30.86300 47.80200 N 26.08300 29.50500 47.70800 H 28.49000 35.37000 45.94300 H 27.06300 37.34200 44.93200 H 27.08000 35.32200 47.04400 H 25.62200 35.21400 45.01500 H 27.07800 35.13400 44.00100 H 26.47000 32.85900 44.16300 H 27.70400 33.04500 45.39900 H 25.76000 33.44700 47.06700 H 24.69600 32.82900 45.78400 H 27.04200 31.16000 46.24500 H 23.81100 30.18100 48.40900 H 23.75600 31.71700 47.58800 H 27.02900 29.34800 47.39800 H 25.56300 28.79200 48.23900 C 27.31400 37.87700 46.89500 O 27.64700 37.52900 48.02300 H 27.12200 38.93400 46.70900 N 32.04000 48.57200 40.80800 C 30.77100 48.95000 40.22100 C 30.98800 49.78500 38.95800 S 29.44300 50.56800 38.43300 H 32.69200 48.07900 40.20300 H 30.24900 49.53000 40.98600 H 31.74200 50.55900 39.10200 H 31.29200 49.12900 38.14100 H 29.41400 51.51900 39.36300 C 32.32100 48.85200 42.08900 O 31.53700 49.42200 42.83300 H 33.29300 48.55800 42.48500 C 30.00400 47.68000 39.82900 O 30.47700 46.91500 38.99300 N 28.81800 47.44900 40.39800 C 28.16100 48.19400 41.45000 C 26.71800 47.67200 41.40300 C 26.91700 46.20000 41.05800 C 28.06500 46.24100 40.05300 H 28.64600 48.05500 42.41600 H 28.18900 49.27200 41.27600 H 26.21400 47.82800 42.35300 H 26.17400 48.18300 40.61100 H 27.21800 45.64900 41.95000 H 26.02500 45.74900 40.63600 H 28.72000 45.37200 40.12500 H 27.71400 46.33600 39.02200 N 33.49100 50.25000 33.98700 C 32.43800 49.29400 33.68400 C 31.13600 49.77600 34.32000 C 29.97900 48.77500 34.25600 C 30.31900 47.49100 35.02000 C 28.72800 49.42400 34.84800 H 33.22400 51.16600 34.33500 H 32.72300 48.31500 34.08100 H 31.34000 50.00400 35.37000 H 30.84300 50.70300 33.82900 H 29.79000 48.52800 33.20400 H 30.93800 47.70300 35.88800 H 29.41200 47.01600 35.37700 H 30.84500 46.78200 34.38700 H 28.86600 49.59500 35.91200 H 28.53200 50.37900 34.36900 H 27.87100 48.77500 34.70400 C 34.72900 50.04800 33.52300 O 35.09200 49.00600 32.99400 H 35.45400 50.85600 33.62100 N 32.24300 47.96900 31.64600 C 32.24500 47.78800 30.21100 C 31.86700 46.35100 29.83900 C 30.56400 45.88000 30.48800 C 30.76100 45.11500 31.80600 O 31.68800 45.44800 32.57800 O 29.92800 44.21800 32.06300 H 31.51500 48.46700 29.77100 H 32.09200 47.12000 32.19700 H 33.25600 47.99500 29.83200 H 31.76800 46.28300 28.74900 H 32.67600 45.67600 30.12600 H 29.91300 46.73700 30.68700 H 30.03500 45.20500 29.81100 C 32.36500 49.19500 32.15600 O 32.48900 50.19100 31.45000 N 30.95300 36.55700 32.65500 C 29.95700 36.88600 31.61900 C 30.58100 37.77200 30.50800 O 31.56300 38.45900 30.79400 C 28.78400 37.66400 32.21600 C 28.18000 36.93800 33.40900 S 26.50500 37.55100 33.74200 C 26.18500 36.67600 35.30300 C 25.79100 35.22600 35.05000 O 25.92600 34.48400 36.25800 C 24.33500 35.04600 34.55700 O 24.26000 34.30800 33.37100 C 23.64200 34.32800 35.74800 O 22.56400 33.52600 35.42200 C 24.84300 33.57600 36.36200 O 30.00200 37.74100 29.39000 N 25.57700 29.92200 39.85700 C 25.54200 29.86100 38.53700 N 25.25600 30.82500 37.67700 C 24.98300 31.98800 38.28100 C 24.93600 32.17500 39.67000 C 25.25400 31.07100 40.48600 N 25.24500 31.11300 41.81300 N 24.65700 33.48700 39.94600 C 24.52400 34.06000 38.79200 N 24.70300 33.20800 37.73100 H 24.32100 35.10300 38.65800 H 31.84800 36.29900 32.17400 H 29.60700 35.95000 31.16900 H 28.03600 37.80800 31.43200 H 28.76800 37.10400 34.31100 H 25.39000 37.21800 35.80900 H 26.46500 34.78300 34.29900 H 23.86900 36.00600 34.32800 H 24.70000 33.44500 33.50700 H 23.27900 35.07200 36.46300 H 22.85000 32.85200 34.77000 H 25.04000 32.65300 35.79200 H 25.76100 28.89400 38.10300 H 25.69500 30.37300 42.35000 H 24.93800 31.96900 42.25200 H 30.61500 35.74700 33.19100 H 29.13400 38.65300 32.51200 H 28.12000 35.86700 33.20800 H 27.10800 36.72900 35.87800 H 31.10800 37.39500 33.30400 O 28.76900 35.66900 28.35900 H 28.89600 34.99800 29.04900 H 29.20800 36.47600 28.71700 O 31.54100 33.42600 29.89200 H 31.85400 32.97600 30.71100 H 30.59000 33.54500 30.01800 102 C41H50O6N4, organic timing molecule C -0.50972 -0.21653 1.43993 C -1.89162 -0.13410 1.42008 C -2.55898 0.25703 0.27206 C -1.83028 0.57319 -0.86231 C -0.44875 0.49173 -0.85908 C 0.25208 0.08125 0.29271 N -3.99398 0.34191 0.25742 C 7.70411 2.18100 -2.39364 O 7.01358 3.05958 -1.51917 N 8.71046 0.46615 -0.81730 C 8.93138 1.61794 -1.68989 O 7.03243 0.11191 2.48282 C 7.87912 -0.26905 1.41102 C 7.82937 0.77394 0.30334 O 3.54673 -0.14541 3.45580 C 4.90172 0.25253 3.48906 C 5.69520 -0.30810 2.32252 C 5.67819 3.31305 -1.90119 C 4.75883 2.27291 -1.28831 O 3.43705 2.52437 -1.71987 C 2.45170 2.03391 -0.83349 C 2.41969 0.50383 -0.80205 N 1.62437 -0.03529 0.28582 C 2.35077 -0.59714 1.40892 C 2.78057 0.45465 2.42638 C -4.57125 1.55591 0.61809 C -6.04959 1.62880 0.59269 C -6.81011 0.50467 0.20222 C -6.16221 -0.70054 -0.15121 C -4.70662 -0.80848 -0.12488 C -8.22367 0.60185 0.17427 C -8.99369 -0.55086 -0.24197 C -8.31304 -1.72693 -0.57533 C -6.92712 -1.78767 -0.52625 C -6.66436 2.80523 0.95299 C -8.06040 2.89909 0.94041 C -8.82071 1.81901 0.55858 N -10.33471 -0.49099 -0.30198 C -11.18001 -1.59410 -0.72092 C -12.64083 -1.18452 -0.67037 C -13.56774 -2.31201 -1.10458 C -15.03338 -1.90359 -1.05360 O -4.09978 -1.82217 -0.41367 O -3.87791 2.50070 0.93612 H -0.02407 -0.49835 2.36291 H -2.45734 -0.36826 2.31437 H -2.34922 0.88462 -1.76140 H 0.08419 0.74314 -1.76459 H 8.01199 2.73442 -3.28925 H 7.04722 1.36525 -2.71815 H 9.65591 1.32098 -2.45045 H 9.38433 2.41891 -1.09986 H 7.58559 -1.25917 1.04878 H 8.89394 -0.34225 1.80852 H 8.13746 1.73153 0.72832 H 6.78818 0.88724 -0.03027 H 5.31780 -0.12565 4.42406 H 4.98175 1.34574 3.49467 H 5.28226 0.05396 1.37146 H 5.63398 -1.40408 2.32323 H 5.57337 3.31730 -2.99216 H 5.40929 4.30401 -1.53057 H 4.82193 2.33951 -0.19400 H 5.08576 1.26929 -1.58411 H 1.49988 2.43845 -1.17792 H 2.63516 2.41519 0.17791 H 3.43528 0.13590 -0.65827 H 2.07863 0.12237 -1.76893 H 3.24051 -1.09936 1.02313 H 1.74914 -1.36161 1.90106 H 1.89890 0.92399 2.87365 H 3.35864 1.23866 1.92751 H -8.86979 -2.59966 -0.88319 H -6.42527 -2.70960 -0.79293 H -6.05629 3.65032 1.24805 H -8.54219 3.82244 1.23271 H -9.89770 1.92818 0.57022 H -10.79892 0.38360 -0.11910 H -11.00951 -2.45424 -0.06540 H -10.91130 -1.90236 -1.73735 H -12.79203 -0.31477 -1.31778 H -12.89115 -0.87395 0.34893 H -13.40407 -3.18051 -0.46022 H -13.30614 -2.62181 -2.12037 H -15.32148 -1.61367 -0.04062 H -15.68528 -2.72048 -1.36673 H -15.22307 -1.05197 -1.71085 C 8.29204 -0.72355 -1.55231 H 7.12333 -3.16248 -1.42906 C 8.14748 -3.19207 -1.07247 C 8.69457 -4.39385 -0.64014 H 8.09792 -5.29761 -0.66492 C 10.00061 -4.43382 -0.16736 H 10.42797 -5.36756 0.17621 C 10.75275 -3.26531 -0.13483 H 11.77200 -3.28744 0.23169 C 10.20229 -2.06601 -0.56970 H 10.78613 -1.15424 -0.53455 C 8.89309 -2.01614 -1.04090 H 8.60076 -0.60546 -2.59464 H 7.19675 -0.82584 -1.56460 72 coronene dimer C -1.4875320 -1.2315434 -1.7290001 C -0.0654681 -1.2315434 -1.7290001 C 0.6455638 0.0000000 -1.7290001 C -0.0654681 1.2315434 -1.7290001 C -1.4875320 1.2315434 -1.7290001 C -2.1985639 0.0000000 -1.7290001 C 0.6422921 -2.4574200 -1.7290001 C -0.0933778 -3.6708228 -1.7290001 C -1.4596223 -3.6708228 -1.7290001 C -2.1952922 -2.4574200 -1.7290001 C -3.6140843 0.0000000 -1.7290001 C -4.2970869 -1.2438102 -1.7290001 C -3.6139647 -2.4270126 -1.7290001 C -4.2970869 1.2438102 -1.7290001 C -3.6139647 2.4270126 -1.7290001 C -2.1952922 2.4574200 -1.7290001 C -1.4596223 3.6708228 -1.7290001 C -0.0933778 3.6708228 -1.7290001 C 0.6422921 2.4574200 -1.7290001 C 2.0609646 2.4270126 -1.7290001 C 2.7440868 1.2438102 -1.7290001 C 2.0610842 0.0000000 -1.7290001 C 2.7440868 -1.2438102 -1.7290001 C 2.0609646 -2.4270126 -1.7290001 H 0.4495805 -4.6074168 -1.7290001 H -2.0025806 -4.6074168 -1.7290001 H -4.1535998 -3.3655253 -1.7290001 H -5.3796804 -1.2418915 -1.7290001 H -5.3796804 1.2418915 -1.7290001 H -4.1535998 3.3655253 -1.7290001 H -2.0025806 4.6074168 -1.7290001 H 0.4495805 4.6074168 -1.7290001 H 2.6005997 3.3655253 -1.7290001 H 3.8266802 1.2418915 -1.7290001 H 3.8266802 -1.2418915 -1.7290001 H 2.6005997 -3.3655253 -1.7290001 C 0.0654681 -1.2315434 1.7290001 C 1.4875320 -1.2315434 1.7290001 C 2.1985639 0.0000000 1.7290001 C 1.4875320 1.2315434 1.7290001 C 0.0654681 1.2315434 1.7290001 C -0.6455638 0.0000000 1.7290001 C 2.1952922 -2.4574200 1.7290001 C 1.4596223 -3.6708228 1.7290001 C 0.0933778 -3.6708228 1.7290001 C -0.6422921 -2.4574200 1.7290001 C -2.0610842 0.0000000 1.7290001 C -2.7440868 -1.2438102 1.7290001 C -2.0609646 -2.4270126 1.7290001 C -2.7440868 1.2438102 1.7290001 C -2.0609646 2.4270126 1.7290001 C -0.6422921 2.4574200 1.7290001 C 0.0933778 3.6708228 1.7290001 C 1.4596223 3.6708228 1.7290001 C 2.1952922 2.4574200 1.7290001 C 3.6139647 2.4270126 1.7290001 C 4.2970869 1.2438102 1.7290001 C 3.6140843 0.0000000 1.7290001 C 4.2970869 -1.2438102 1.7290001 C 3.6139647 -2.4270126 1.7290001 H 2.0025806 -4.6074168 1.7290001 H -0.4495805 -4.6074168 1.7290001 H -2.6005997 -3.3655253 1.7290001 H -3.8266802 -1.2418915 1.7290001 H -3.8266802 1.2418915 1.7290001 H -2.6005997 3.3655253 1.7290001 H -0.4495805 4.6074168 1.7290001 H 2.0025806 4.6074168 1.7290001 H 4.1535998 3.3655253 1.7290001 H 5.3796804 1.2418915 1.7290001 H 5.3796804 -1.2418915 1.7290001 H 4.1535998 -3.3655253 1.7290001 $molecule -2 1 -- DRUG (ellipticine) 0 1 C -0.242 10.901 30.048 C 0.528 9.999 30.813 C 1.921 10.237 30.882 C 2.522 11.345 30.263 C 1.742 12.224 29.521 C 0.352 12.011 29.421 C 3.922 12.950 29.433 C 2.641 13.273 28.985 C 4.996 13.757 29.106 C 6.366 13.366 29.617 C 4.783 14.870 28.295 C 3.487 15.184 27.842 C 2.393 14.373 28.186 C 0.989 14.696 27.735 C 5.851 15.687 27.914 C 5.595 16.805 27.112 C 3.308 16.320 27.026 N 3.814 11.823 30.172 N 4.351 17.106 26.672 H -1.314 10.735 29.941 H 0.069 9.155 31.329 H 2.548 9.537 31.434 H -0.265 12.709 28.855 H 4.618 11.365 30.624 H 6.430 13.577 30.685 H 6.528 12.302 29.447 H 7.128 13.938 29.088 H 0.870 15.777 27.660 H 0.807 14.243 26.761 H 0.275 14.302 28.458 H 6.867 15.457 28.236 H 6.425 17.455 26.833 H 2.308 16.570 26.673 -- -1 1 C -2.258 5.599 28.674 C -0.763 5.424 28.875 C 1.043 6.739 28.127 C -0.306 8.644 27.160 C -0.420 9.878 26.633 C 0.796 10.623 26.469 C 2.093 8.903 27.387 C -0.182 6.209 30.042 C 1.235 6.565 29.621 C 1.779 6.493 33.422 C 2.424 7.271 34.559 C 1.850 9.482 35.128 C -0.082 10.740 34.070 C 0.913 12.432 33.262 C 1.266 13.639 32.619 C 3.526 13.063 33.356 C 1.870 11.673 33.877 C 1.705 7.274 35.903 C 0.886 8.546 35.838 N 0.916 8.145 27.554 N 0.763 11.852 25.940 N 2.002 10.155 26.841 N 1.230 10.579 34.401 N -0.335 11.840 33.412 N 2.623 13.903 32.708 N 4.802 13.446 33.387 N 3.192 11.926 33.963 O -2.637 6.982 28.880 O -0.067 5.932 27.721 O 3.163 8.428 27.788 O -0.170 5.405 31.206 O -0.639 4.884 33.560 O -1.908 6.830 32.414 O 0.495 7.041 33.079 O 2.471 8.661 34.157 O 0.516 14.437 32.018 O 2.652 7.468 36.917 H -3.559 7.231 28.783 H -2.522 5.293 27.662 H -2.791 4.976 29.392 H -0.506 4.365 28.904 H 1.971 6.367 27.693 H -1.193 8.039 27.273 H -1.400 10.273 26.367 H 1.639 12.344 25.841 H -0.116 12.260 25.654 H -0.741 7.122 30.246 H 1.739 7.081 30.438 H 1.781 5.654 29.376 H 2.421 6.544 32.543 H 1.659 5.452 33.723 H 3.470 6.975 34.641 H 2.587 9.976 35.761 H -0.805 9.989 34.353 H 2.984 14.746 32.309 H 5.196 14.282 32.979 H 5.448 12.825 33.852 H 1.051 6.432 36.130 H -0.166 8.295 35.702 H 1.008 9.105 36.766 H 2.294 7.485 37.808 P -0.668 6.021 32.615 -- -1 1 C 7.501 21.262 31.599 C 7.978 19.848 31.275 C 6.701 17.999 30.649 C 4.444 18.550 29.890 C 3.125 18.328 29.856 C 2.623 17.232 30.592 C 4.750 16.668 31.347 C 8.274 19.551 29.805 C 7.184 18.605 29.342 C 10.335 16.163 28.378 C 10.457 14.958 27.474 C 9.138 13.640 26.081 C 7.130 14.669 24.922 C 5.572 13.291 25.427 C 4.360 12.586 25.621 C 5.716 11.011 26.939 C 6.716 12.816 26.020 C 10.988 15.211 26.083 C 10.156 14.313 25.156 N 5.269 17.748 30.620 N 1.316 16.967 30.578 N 3.416 16.449 31.315 N 7.734 13.700 25.680 N 5.843 14.464 24.757 N 4.513 11.440 26.408 N 5.740 9.873 27.660 N 6.849 11.703 26.778 O 6.318 21.472 30.849 O 6.907 18.951 31.654 O 5.492 15.951 32.017 O 9.545 18.933 29.656 O 11.701 18.875 28.457 O 9.660 19.761 27.253 O 9.826 17.319 27.707 O 9.142 14.446 27.233 O 3.226 12.876 25.173 O 12.403 14.873 26.161 H 5.865 22.315 30.921 H 7.295 21.335 32.667 H 8.282 21.974 31.331 H 8.807 19.575 31.928 H 7.124 17.041 30.951 H 4.850 19.378 29.328 H 2.489 18.996 29.275 H 0.992 16.176 31.115 H 0.685 17.547 30.044 H 8.241 20.463 29.208 H 6.741 18.983 28.421 H 7.611 17.619 29.161 H 9.682 15.918 29.216 H 11.323 16.430 28.754 H 10.973 14.151 27.995 H 9.305 12.581 26.279 H 7.697 15.498 24.525 H 3.698 10.900 26.618 H 4.956 9.276 27.879 H 6.635 9.597 28.038 H 10.929 16.243 25.738 H 10.059 14.789 24.180 H 10.652 13.349 25.042 H 12.892 14.983 25.342 P 10.233 18.788 28.208 $end