Hi Colton: we currently have automated fragmentation of .xyz files using a guess.txt parser, in which the number of atoms per molecular fragment (along with its charge and spinmult) are specified. One really interesting potential application of the tccloud client would be to bypass guess.txt entirely by intuiting (based on bond lengths) the individual fragments (that is, molecules that are covalently decoupled from each other). Executing a fragmentation-driver after intuiting a multi-.xyz file would be really useful. --Elliot
Colton Hicks 4:39 PM
Got it. So input is an .xyz file, the algorithm determines which groups of atoms belong to "fragments" (bonded atoms), and then returns some molecular representation with all the fragments clearly specified. Is this correct?
New
elliot_taffet 4:41 PM
Right—the idea is to automate the recognition of how many molecules are in the .xyz file. Then, perhaps an automated fragmentation-engine could set up independent calculations on the molecules using the specified level of theory. Subsequent excitonics that couple those independent calculations would be really interesting. I work on the ab initio exciton model, which is why I asked!
guess.txt
18
98 0 1 a
98 0 1 a
100 0 1 a
100 0 1 a
82 0 1 a
82 0 1 a
82 0 1 a
82 0 1 a
82 0 1 a
82 0 1 a
82 0 1 a
82 0 1 a
81 0 1 a
81 0 1 a
81 0 1 a
81 0 1 a
81 0 1 a
81 0 1 a
LHCII_14_chromophore_monomer.xyz
2308
C 61.54200000 36.64000000 27.85100000
C 62.73100000 35.77400000 27.49700000
C 63.70800000 36.36700000 26.47500000
C 63.81800000 37.86600000 26.51700000
C 63.13900000 38.60600000 27.55300000
C 61.87200000 38.10500000 28.00300000
C 61.30400000 38.69600000 29.07400000
C 60.38500000 39.69200000 28.96400000
C 59.77400000 40.22900000 30.06000000
C 58.85900000 41.21900000 29.93000000
C 58.17800000 41.82000000 30.96200000
C 57.35400000 42.87200000 30.71000000
C 56.55900000 43.53800000 31.59500000
C 55.70400000 44.48200000 31.14700000
C 54.90600000 45.24700000 31.91500000
C 60.91900000 36.16500000 29.11500000
C 60.51100000 36.49700000 26.80100000
C 63.72800000 39.81500000 28.10500000
C 60.10500000 39.69200000 31.43100000
C 56.58700000 43.22300000 33.06000000
O 63.46800000 35.92100000 25.14400000
C 45.62700000 53.03900000 35.98100000
C 45.91000000 53.94000000 37.19300000
C 44.97400000 53.19600000 38.14200000
C 45.63000000 51.85600000 38.45500000
C 46.55100000 51.40100000 37.28700000
C 46.53700000 51.95800000 36.06000000
C 47.23400000 51.77700000 34.85100000
C 48.28500000 50.95800000 34.68500000
C 48.98400000 50.83000000 33.52500000
C 50.06600000 50.01200000 33.51300000
C 50.81000000 49.57600000 32.47300000
C 51.74000000 48.61300000 32.73100000
C 52.49700000 47.99600000 31.76800000
C 53.30500000 46.96300000 32.15700000
C 54.14200000 46.24000000 31.37700000
C 44.30800000 52.27900000 35.95800000
C 46.23900000 53.56400000 34.71100000
C 47.56300000 50.36000000 37.53700000
C 48.52400000 51.57900000 32.32900000
C 52.45700000 48.46100000 30.31200000
O 44.49200000 53.93000000 39.26800000
H 63.30600000 35.58600000 28.41300000
H 62.40300000 34.80100000 27.12600000
H 64.70300000 35.96600000 26.70100000
H 64.70800000 38.30300000 26.07600000
H 61.28600000 38.54500000 27.16900000
H 61.61000000 38.40500000 30.07200000
H 60.08800000 40.02800000 27.97300000
H 58.66000000 41.58800000 28.92600000
H 58.28700000 41.46100000 31.97300000
H 57.27900000 43.18700000 29.67000000
H 55.69900000 44.67800000 30.07600000
H 60.64700000 35.10700000 29.02400000
H 60.00600000 36.70800000 29.36200000
H 61.59400000 36.23400000 29.97300000
H 60.87200000 36.82700000 25.82100000
H 59.61800000 37.08800000 27.03200000
H 60.19300000 35.45600000 26.68800000
H 64.62000000 40.11800000 27.55600000
H 64.02500000 39.62400000 29.14400000
H 63.03700000 40.66500000 28.15400000
H 59.93200000 38.61300000 31.47800000
H 59.52500000 40.15100000 32.22400000
H 61.16200000 39.85400000 31.66700000
H 57.36000000 42.50500000 33.32400000
H 55.63000000 42.81000000 33.39400000
H 56.77300000 44.12200000 33.65300000
H 62.84000000 36.53100000 24.74700000
H 45.55700000 54.96400000 37.04500000
H 46.96100000 53.93200000 37.47700000
H 44.02300000 53.07800000 37.66900000
H 46.26500000 51.97400000 39.34300000
H 44.90100000 51.07500000 38.70000000
H 46.72000000 51.87100000 33.92700000
H 48.80000000 50.56300000 35.55000000
H 50.31200000 49.57200000 34.47800000
H 50.64900000 49.93000000 31.46300000
H 51.84700000 48.26900000 33.75500000
H 53.28300000 46.70700000 33.21500000
H 54.20900000 46.41300000 30.30900000
H 44.28100000 51.74900000 34.99400000
H 43.40600000 52.90400000 35.95100000
H 44.21300000 51.50400000 36.70100000
H 45.83700000 53.20600000 33.77400000
H 47.31300000 53.68700000 34.72000000
H 45.91200000 54.63800000 34.64100000
H 47.56400000 49.59600000 36.75600000
H 47.39400000 49.84100000 38.48800000
H 48.57800000 50.77200000 37.59400000
H 47.51900000 51.27100000 32.01500000
H 49.18000000 51.44500000 31.46900000
H 48.47500000 52.65200000 32.53700000
H 53.17100000 47.93100000 29.68900000
H 52.68300000 49.52900000 30.24700000
H 51.46100000 48.31200000 29.88200000
H 45.23000000 54.14900000 39.84900000
H 54.84700000 45.08400000 32.98600000
C 59.77500000 66.42500000 27.41300000
C 60.72500000 67.00000000 26.40300000
C 60.03400000 66.94300000 25.06800000
C 59.92800000 65.47400000 24.74100000
C 59.67400000 64.50200000 25.81700000
C 59.69300000 64.92600000 27.20600000
C 58.83900000 64.29900000 28.03000000
C 59.29200000 63.39100000 28.89300000
C 58.48300000 62.84000000 29.81400000
C 58.97900000 61.97800000 30.72500000
C 58.23000000 61.29900000 31.64700000
C 58.78800000 60.35200000 32.40900000
C 58.21000000 59.61700000 33.37900000
C 58.92500000 58.55900000 33.87600000
C 58.59900000 57.70700000 34.88400000
C 58.44500000 67.05600000 27.20500000
C 60.25100000 66.75700000 28.78600000
C 59.37800000 63.10800000 25.49600000
C 57.01800000 63.19100000 29.80300000
C 56.79500000 59.84000000 33.81400000
O 60.88200000 67.55900000 24.12300000
C 58.63700000 48.72000000 44.05500000
C 57.20700000 48.35000000 44.52600000
C 57.20000000 48.93500000 45.94100000
C 57.58000000 50.39800000 45.89100000
C 57.95100000 50.89600000 44.46700000
C 58.60000000 50.07100000 43.61200000
C 59.11100000 50.20500000 42.32900000
C 59.02300000 51.27700000 41.51100000
C 59.53500000 51.36400000 40.24100000
C 59.27400000 52.48800000 39.51300000
C 59.84200000 52.96900000 38.40400000
C 59.38300000 54.12000000 37.89400000
C 59.83100000 54.77700000 36.80600000
C 59.06200000 55.79600000 36.28900000
C 59.43700000 56.69900000 35.31600000
C 59.77600000 48.67400000 45.07300000
C 58.72500000 48.11600000 42.65200000
C 57.59600000 52.30200000 44.06000000
C 60.26500000 50.20700000 39.65000000
C 61.19100000 54.41500000 36.25000000
O 55.97700000 48.70400000 46.61600000
H 60.76000000 68.05700000 26.69700000
H 61.75900000 66.67800000 26.26300000
H 59.05100000 67.38700000 24.87300000
H 59.62900000 65.21000000 23.73200000
H 60.65300000 64.43000000 27.46000000
H 57.76900000 64.47000000 27.99900000
H 60.34300000 63.11100000 28.87400000
H 60.05000000 61.78400000 30.71900000
H 57.18300000 61.52900000 31.76700000
H 59.82200000 60.10300000 32.17300000
H 59.85300000 58.36400000 33.34100000
H 58.53400000 68.14700000 27.26600000
H 57.71600000 66.75400000 27.95800000
H 58.02100000 66.83900000 26.22000000
H 61.23800000 66.33000000 28.99500000
H 59.56600000 66.37600000 29.55100000
H 60.33500000 67.83800000 28.93300000
H 59.50500000 62.90100000 24.43300000
H 58.33200000 62.89800000 25.75400000
H 59.96800000 62.38400000 26.07000000
H 56.87700000 64.27400000 29.86900000
H 56.46100000 62.73900000 30.61600000
H 56.54800000 62.86700000 28.86900000
H 56.27400000 60.57300000 33.20200000
H 56.75000000 60.18900000 34.85000000
H 56.21600000 58.91400000 33.76200000
H 61.46000000 66.87700000 23.77000000
H 57.18100000 47.25800000 44.57200000
H 56.42900000 48.72600000 43.86400000
H 57.82900000 48.37800000 46.60200000
H 56.65700000 50.91500000 46.18600000
H 58.34500000 50.69600000 46.61700000
H 59.99600000 49.66600000 42.09800000
H 58.22500000 51.97900000 41.70800000
H 58.53400000 53.13800000 39.97600000
H 60.68900000 52.46700000 37.95500000
H 58.64500000 54.61700000 38.51600000
H 58.04800000 55.88900000 36.67500000
H 60.42200000 56.66700000 34.86500000
H 60.69200000 48.91400000 44.51300000
H 59.97500000 47.68800000 45.51100000
H 59.72500000 49.41900000 45.85100000
H 59.70900000 47.94600000 42.23900000
H 57.99500000 48.47100000 41.93800000
H 58.39600000 47.04600000 42.76400000
H 58.43100000 52.80800000 43.57000000
H 57.31100000 52.92000000 44.92000000
H 56.74400000 52.33200000 43.37000000
H 61.16900000 49.95900000 40.22000000
H 60.57800000 50.38600000 38.62100000
H 59.63700000 49.31100000 39.64800000
H 61.41500000 54.94400000 35.32800000
H 61.24500000 53.34300000 36.04300000
H 61.98200000 54.64800000 36.97100000
H 55.26700000 49.17900000 46.16700000
H 57.64200000 57.82100000 35.38300000
C 82.77000000 33.73900000 40.88100000
C 84.17900000 33.69700000 40.31200000
C 84.69700000 34.24600000 38.98700000
C 83.53600000 34.64000000 38.06200000
C 82.27300000 33.82500000 38.33200000
C 81.82200000 34.06700000 39.73700000
C 80.60100000 34.59600000 39.94500000
C 79.33900000 35.03600000 40.09800000
C 78.93500000 36.27800000 40.41600000
C 77.62700000 36.45400000 40.51600000
C 77.05000000 37.59900000 40.80200000
C 75.71500000 37.60400000 40.82600000
C 75.02300000 38.69400000 41.12600000
C 73.67500000 38.61600000 41.21800000
C 72.86900000 39.67400000 41.34700000
C 82.69400000 34.76200000 41.98300000
C 82.40900000 32.40400000 41.45800000
C 81.23200000 34.30100000 37.31900000
C 79.90900000 37.39000000 40.62300000
C 75.78400000 39.97100000 41.44500000
O 85.57000000 35.35800000 39.19900000
O 82.52300000 32.42400000 38.10900000
C 60.99100000 40.62900000 41.35300000
C 59.62900000 40.40300000 42.00100000
C 59.72400000 39.86800000 43.41600000
C 60.39800000 40.88100000 44.31100000
C 61.73400000 41.33700000 43.77500000
C 62.00100000 41.19700000 42.34800000
C 62.95800000 42.06400000 41.88600000
C 64.28300000 41.80800000 41.67300000
C 65.15600000 42.75800000 41.19900000
C 66.48700000 42.58100000 41.04400000
C 67.17300000 41.42100000 41.12600000
C 68.51600000 41.46400000 41.16700000
C 69.34500000 40.40700000 41.16800000
C 70.68300000 40.57300000 41.20100000
C 71.54300000 39.52600000 41.20300000
C 60.83900000 41.43700000 40.08800000
C 61.54900000 39.32700000 40.90500000
C 62.49600000 42.38800000 44.54000000
C 64.64700000 44.14300000 41.00600000
C 68.78100000 39.01200000 41.14900000
O 58.42600000 39.65800000 43.94700000
O 62.55000000 40.30500000 43.48600000
H 84.86900000 34.08400000 41.06900000
H 84.43300000 32.63200000 40.26900000
H 85.32800000 33.49500000 38.51700000
H 83.29900000 35.69400000 38.23700000
H 83.83100000 34.55800000 37.01000000
H 78.58300000 34.25100000 40.07800000
H 76.98900000 35.59100000 40.34200000
H 77.61100000 38.49600000 40.99500000
H 75.18200000 36.68000000 40.61800000
H 73.21800000 37.64300000 41.05000000
H 73.26400000 40.67300000 41.48500000
H 82.97100000 35.76000000 41.62700000
H 83.37700000 34.49600000 42.79500000
H 81.68500000 34.83000000 42.39800000
H 82.39800000 31.63400000 40.68400000
H 81.41700000 32.43700000 41.91600000
H 83.12900000 32.10700000 42.22800000
H 81.60500000 34.12300000 36.30500000
H 81.02600000 35.36700000 37.42000000
H 80.29600000 33.75500000 37.43900000
H 80.47100000 37.58400000 39.70200000
H 80.65100000 37.10600000 41.37600000
H 79.45300000 38.32300000 40.93600000
H 76.38300000 40.30000000 40.59100000
H 76.46800000 39.80300000 42.28100000
H 75.13300000 40.79400000 41.72500000
H 85.05300000 36.05100000 39.62400000
H 82.85100000 32.34100000 37.20800000
H 59.03400000 39.72200000 41.38700000
H 59.08200000 41.35600000 42.04800000
H 60.22900000 38.90400000 43.45700000
H 60.53800000 40.46000000 45.31100000
H 59.72900000 41.74600000 44.41700000
H 62.57600000 43.03500000 41.58200000
H 64.64400000 40.82700000 41.96100000
H 67.07100000 43.47100000 40.82300000
H 66.63700000 40.48500000 41.18800000
H 68.97500000 42.45100000 41.14500000
H 71.08500000 41.58300000 41.25600000
H 71.16200000 38.51900000 41.08000000
H 60.12100000 40.93700000 39.43400000
H 61.78300000 41.53000000 39.54900000
H 60.45900000 42.44800000 40.27400000
H 60.90100000 38.85600000 40.15900000
H 61.67900000 38.62400000 41.72900000
H 62.53300000 39.46000000 40.44400000
H 63.50800000 42.47800000 44.16100000
H 62.55000000 42.08700000 45.59200000
H 62.01400000 43.37100000 44.50600000
H 65.44000000 44.81500000 40.67800000
H 64.22000000 44.55200000 41.92900000
H 63.85400000 44.18800000 40.25000000
H 67.69700000 38.99100000 41.10900000
H 69.08200000 38.45200000 42.03900000
H 69.13800000 38.45200000 40.28000000
H 57.95700000 40.49700000 43.89600000
C 44.20000000 68.63900000 41.51200000
C 44.62300000 69.57700000 42.60900000
C 45.00900000 71.03100000 42.37200000
C 43.84300000 71.71800000 41.62400000
C 43.36700000 70.91000000 40.38500000
C 43.49700000 69.38700000 40.33800000
C 42.85500000 68.58900000 39.23700000
C 43.28700000 68.48900000 37.94400000
C 42.69600000 67.72900000 36.92300000
C 43.22700000 67.71600000 35.67500000
C 42.71700000 67.02600000 34.61300000
C 43.36800000 67.01000000 33.41500000
C 42.94300000 66.29100000 32.35000000
C 43.49000000 66.37700000 31.09900000
C 43.09500000 65.60500000 30.07000000
C 43.32700000 67.61000000 42.15100000
C 45.46600000 67.95700000 41.11000000
C 42.42100000 71.60800000 39.41400000
C 41.47800000 66.87900000 37.10800000
C 41.78300000 65.40600000 32.58800000
O 45.33300000 71.58200000 43.65300000
O 44.42500000 70.24200000 39.65800000
C 44.84000000 58.69700000 20.26600000
C 44.88000000 57.62900000 19.17800000
C 43.85200000 57.87700000 18.08500000
C 44.03500000 59.23800000 17.48700000
C 43.56200000 60.15300000 18.55700000
C 44.32500000 60.03900000 19.77400000
C 44.43600000 61.14300000 20.56900000
C 43.85300000 61.36000000 21.76700000
C 44.07400000 62.52400000 22.43000000
C 43.54500000 62.74700000 23.64500000
C 43.96600000 63.70900000 24.51000000
C 43.45500000 63.73200000 25.77700000
C 43.81700000 64.64500000 26.69900000
C 43.29900000 64.68700000 27.93200000
C 43.67900000 65.61700000 28.84800000
C 46.18100000 58.84200000 20.94000000
C 43.87000000 57.86200000 21.08800000
C 42.90900000 61.43300000 18.12400000
C 45.02400000 63.49900000 21.82000000
C 44.81600000 65.68500000 26.35400000
O 43.87900000 56.89900000 17.06800000
O 42.89900000 59.52200000 19.56700000
H 45.43000000 69.11600000 43.18400000
H 43.78600000 69.65900000 43.32400000
H 45.91900000 71.12300000 41.78000000
H 42.99100000 71.83200000 42.30600000
H 44.12800000 72.72100000 41.29300000
H 41.99800000 67.99100000 39.53600000
H 44.15400000 69.08200000 37.67100000
H 44.13000000 68.30000000 35.50500000
H 41.81400000 66.45200000 34.73600000
H 44.26000000 67.62500000 33.31000000
H 44.31500000 67.07000000 30.94700000
H 42.30700000 64.87800000 30.20700000
H 43.12000000 66.77400000 41.47600000
H 42.36400000 68.02500000 42.46800000
H 43.81400000 67.20100000 43.03900000
H 45.31800000 67.25900000 40.27800000
H 45.86100000 67.38600000 41.95200000
H 46.22700000 68.67300000 40.79400000
H 42.11000000 70.92200000 38.63000000
H 42.94700000 72.45200000 38.95900000
H 41.53500000 71.99500000 39.92600000
H 40.67300000 67.18400000 36.43500000
H 41.07700000 66.93200000 38.12000000
H 41.69500000 65.82600000 36.90700000
H 41.49500000 64.78900000 31.74500000
H 40.89600000 65.99000000 32.85600000
H 41.97000000 64.72500000 33.42400000
H 44.55500000 71.48200000 44.21200000
H 45.85200000 57.65700000 18.64800000
H 44.79900000 56.61900000 19.56700000
H 42.84100000 57.78900000 18.46500000
H 43.42100000 59.30500000 16.58300000
H 45.07400000 59.43900000 17.20600000
H 45.09400000 61.90900000 20.17600000
H 43.16900000 60.62200000 22.17200000
H 42.82500000 62.02000000 24.01500000
H 44.72200000 64.40700000 24.20500000
H 42.71000000 62.98600000 26.04300000
H 42.54300000 63.95900000 28.21600000
H 44.46400000 66.33200000 28.64500000
H 46.90000000 59.33400000 20.27500000
H 46.59700000 57.86900000 21.21200000
H 46.10900000 59.44200000 21.85100000
H 43.04300000 57.46600000 20.51400000
H 43.42300000 58.40500000 21.93400000
H 44.42600000 57.03400000 21.53300000
H 41.99500000 61.17300000 17.58400000
H 43.54700000 62.01100000 17.44800000
H 42.64000000 62.05100000 18.97900000
H 44.70700000 63.77300000 20.81000000
H 46.03400000 63.08500000 21.73800000
H 45.09500000 64.42800000 22.37800000
H 45.13300000 65.68000000 25.31800000
H 45.72500000 65.58100000 26.95600000
H 44.42500000 66.68800000 26.54500000
H 44.77000000 56.86100000 16.70300000
N 62.98800000 43.03100000 24.98900000
C 64.18300000 42.53700000 24.46700000
C 65.35600000 42.37800000 25.23200000
C 66.72500000 41.79000000 24.83900000
C 67.62700000 42.01800000 26.04800000
C 66.79000000 42.49600000 27.14600000
C 66.72700000 42.80600000 28.49200000
C 67.83800000 42.73700000 29.55000000
H 68.12900000 43.72900000 29.82700000
H 68.68200000 42.21700000 29.14700000
H 67.47700000 42.21700000 30.41300000
O 68.82200000 41.72300000 26.02500000
C 67.24900000 42.21500000 23.46900000
O 66.82800000 43.27400000 22.91700000
O 68.05800000 41.27200000 22.74600000
C 68.55200000 41.55400000 21.41700000
H 68.60500000 42.61300000 21.27400000
H 67.89000000 41.12800000 20.69200000
H 69.52700000 41.12900000 21.30100000
H 66.66500000 40.74000000 24.64400000
C 65.49600000 42.72600000 26.58300000
N 64.65000000 43.17000000 27.52400000
C 65.34600000 43.23900000 28.69000000
C 64.74400000 43.62200000 29.88600000
H 65.34500000 43.68800000 30.72200000
C 63.35400000 43.93100000 30.04400000
C 62.72400000 44.23600000 31.28100000
C 61.39200000 44.36500000 31.01800000
C 60.25300000 44.63300000 32.06600000
H 60.12100000 45.68800000 32.18800000
H 60.52300000 44.19700000 33.00500000
H 59.34000000 44.19700000 31.71900000
C 63.39600000 44.25500000 32.60000000
C 63.13400000 42.89700000 33.26300000
H 62.74500000 43.05000000 34.24800000
H 64.05000000 42.34700000 33.32300000
H 62.42400000 42.34700000 32.68100000
H 62.99500000 45.04100000 33.20400000
H 64.44600000 44.42700000 32.48800000
N 62.41500000 43.93700000 29.03300000
C 61.19300000 44.19000000 29.60900000
C 59.95300000 44.24400000 28.96300000
H 59.12200000 44.42100000 29.54800000
C 59.74700000 44.07700000 27.58600000
C 58.46500000 44.16600000 26.93000000
C 58.71500000 43.99000000 25.60100000
C 57.79900000 43.99900000 24.40500000
H 57.58600000 45.01000000 24.12700000
H 56.88700000 43.49600000 24.65000000
H 58.27400000 43.49700000 23.58800000
C 57.12800000 44.38000000 27.43400000
C 56.01300000 44.41400000 26.65700000
H 55.60800000 45.32000000 26.37500000
H 55.57200000 43.53300000 26.35000000
H 57.01200000 44.51600000 28.45000000
N 60.71600000 43.80900000 26.65400000
C 60.11500000 43.74000000 25.44700000
C 60.72500000 43.50200000 24.23600000
H 60.12900000 43.60400000 23.40000000
C 62.05800000 43.13800000 24.00300000
C 62.64900000 42.77900000 22.65800000
C 62.78100000 44.06800000 21.87800000
H 62.66900000 44.90000000 22.54200000
H 62.02300000 44.10800000 21.12400000
H 63.74500000 44.10800000 21.41700000
H 62.02900000 42.08000000 22.11400000
C 64.05600000 42.25800000 22.99200000
H 64.83000000 42.74700000 22.41200000
C 63.94600000 40.76500000 22.64100000
H 64.92600000 40.40000000 22.41500000
H 63.27600000 40.69200000 21.81000000
C 63.36200000 39.90800000 23.75300000
H 63.64500000 40.29100000 24.71100000
H 63.71500000 38.89900000 23.70900000
C 61.83200000 39.99500000 23.56500000
O 61.36300000 40.12100000 22.40800000
O 60.90400000 39.92400000 24.62400000
C 59.50300000 39.98300000 24.23400000
H 59.20900000 39.03800000 23.82700000
H 59.37700000 40.75200000 23.50100000
C 58.66900000 40.28900000 25.39500000
H 58.97500000 41.10300000 25.95100000
C 57.53800000 39.65700000 25.86000000
C 56.91300000 38.43700000 25.14700000
H 56.24400000 38.77400000 24.38300000
H 56.37400000 37.84500000 25.85800000
H 57.68900000 37.84600000 24.70600000
C 56.79200000 40.10500000 27.13300000
H 56.00600000 40.77100000 26.84500000
H 57.51600000 40.57100000 27.76800000
C 56.16900000 38.93700000 27.94500000
H 56.56600000 38.00600000 27.59700000
H 55.10700000 38.93400000 27.81800000
C 56.50700000 39.11800000 29.39900000
H 56.07100000 40.04200000 29.71800000
H 57.57600000 39.08100000 29.43900000
C 56.03500000 38.01900000 30.37900000
C 57.23000000 37.35100000 31.07000000
H 57.88800000 38.10400000 31.45100000
H 57.75500000 36.74200000 30.36400000
H 56.88000000 36.74200000 31.87700000
H 55.56700000 37.19900000 29.87500000
C 54.96600000 38.61100000 31.27800000
H 54.13200000 37.94600000 31.20000000
H 54.81800000 39.60600000 30.91300000
C 55.11300000 38.89400000 32.75900000
H 54.54600000 38.16400000 33.29800000
H 54.76100000 39.89200000 32.91700000
C 56.56800000 38.85100000 33.27100000
H 57.14200000 39.52500000 32.67000000
H 56.85700000 37.82300000 33.19900000
C 56.80400000 39.23200000 34.75500000
C 58.30200000 39.12600000 35.09100000
H 58.71700000 40.10800000 35.18400000
H 58.80700000 38.59800000 34.30900000
H 58.42500000 38.59800000 36.01400000
H 56.50400000 40.24600000 34.91500000
C 55.95800000 38.36000000 35.66200000
H 54.98400000 38.79400000 35.75000000
H 56.44100000 38.30400000 36.61500000
C 55.82000000 36.94600000 35.11700000
H 56.69100000 36.72300000 34.53600000
H 54.92100000 36.92400000 34.53700000
C 55.67800000 35.89600000 36.17700000
H 54.80100000 36.10600000 36.75300000
H 56.56000000 35.92200000 36.78200000
C 55.55500000 34.48700000 35.59100000
C 55.39400000 33.49600000 36.74100000
H 55.26600000 34.03200000 37.65800000
H 56.26700000 32.88100000 36.80700000
H 54.53600000 32.88100000 36.56400000
H 56.44100000 34.24700000 35.04100000
C 54.40800000 34.39700000 34.60700000
H 54.09300000 35.38300000 34.33700000
H 53.59200000 33.87200000 35.05800000
H 54.73000000 33.87200000 33.73100000
Mg 62.78700000 43.64500000 26.98900000
N 52.21900000 43.61000000 26.01700000
C 52.31800000 43.47100000 24.61800000
C 51.62000000 44.27100000 23.71700000
C 51.56200000 44.22700000 22.17300000
C 50.54300000 45.31800000 21.80400000
C 50.05800000 45.92300000 23.03400000
C 49.21500000 46.83100000 23.58300000
C 48.24400000 47.77200000 22.87100000
H 48.51800000 48.78700000 23.07200000
H 47.25000000 47.59500000 23.22600000
H 48.28400000 47.59400000 21.81700000
O 50.21600000 45.50900000 20.63300000
C 50.99300000 42.87300000 21.73500000
O 51.42400000 42.26200000 20.68600000
O 49.95600000 42.32300000 22.55700000
C 49.37300000 41.04500000 22.24700000
H 48.43700000 41.19100000 21.74900000
H 49.21400000 40.49600000 23.15200000
H 50.03400000 40.49700000 21.60900000
H 52.37700000 44.26500000 21.48100000
C 50.74500000 45.27100000 24.10700000
N 50.35200000 45.75600000 25.30300000
C 49.39800000 46.70700000 25.01400000
C 48.70700000 47.41800000 25.99800000
H 48.01400000 48.12100000 25.69700000
C 48.85500000 47.20000000 27.38500000
C 48.08200000 47.85700000 28.40400000
C 48.46800000 47.33600000 29.60900000
C 47.87300000 47.69000000 31.01400000
H 47.82600000 48.75300000 31.12400000
H 48.49700000 47.27900000 31.78000000
H 46.88800000 47.28000000 31.09800000
C 47.00500000 48.93400000 28.13500000
C 45.71800000 48.27400000 27.65500000
H 45.00800000 49.02900000 27.39000000
H 45.31600000 47.66500000 28.43700000
H 45.92600000 47.66500000 26.80000000
H 47.35600000 49.62800000 27.40200000
H 46.84000000 49.47100000 29.04600000
N 49.74900000 46.32400000 27.99100000
C 49.52300000 46.38100000 29.34700000
C 50.16500000 45.62100000 30.31900000
H 49.88400000 45.77300000 31.30000000
C 51.10600000 44.61800000 30.09200000
C 51.72000000 43.77600000 31.11600000
C 52.51400000 42.89500000 30.47500000
C 53.32700000 41.78900000 31.07800000
H 54.11800000 42.20700000 31.66500000
H 53.74200000 41.18500000 30.29800000
H 52.70100000 41.18500000 31.70200000
C 51.61100000 43.69700000 32.54500000
C 50.78300000 44.56800000 33.19200000
H 50.91900000 45.58500000 33.08500000
H 50.02100000 44.20900000 33.78800000
H 52.13000000 43.01100000 33.11500000
N 51.56600000 44.22300000 28.86700000
C 52.42400000 43.17900000 29.05500000
C 53.05900000 42.46400000 28.05300000
H 53.64100000 41.67600000 28.37700000
C 52.96600000 42.63400000 26.65800000
C 53.65000000 41.74900000 25.63000000
C 53.05200000 40.33300000 25.79600000
H 52.02400000 40.41100000 26.08100000
H 53.59300000 39.80300000 26.55200000
H 53.12500000 39.80500000 24.87000000
H 54.72100000 41.71700000 25.77400000
C 53.20700000 42.31700000 24.27700000
H 52.43500000 41.72600000 23.79800000
C 54.35500000 42.62200000 23.31800000
H 54.93900000 43.41600000 23.73500000
H 53.89000000 42.89200000 22.39300000
C 55.29700000 41.43500000 23.01400000
H 55.56400000 40.92600000 23.91600000
H 56.17900000 41.93300000 22.67000000
C 54.75400000 40.44300000 21.97600000
O 54.15400000 40.87400000 20.98700000
O 55.15200000 39.10300000 21.96300000
C 54.20500000 38.08500000 21.49600000
H 54.64900000 37.52800000 20.69800000
H 53.30100000 38.54800000 21.16000000
C 53.89800000 37.18800000 22.59200000
H 53.10200000 37.48900000 23.17600000
C 54.49400000 36.00300000 22.97900000
C 55.71000000 35.38900000 22.24800000
H 56.33400000 36.17300000 21.87300000
H 55.36800000 34.78400000 21.43300000
H 56.26900000 34.78500000 22.93200000
C 54.01500000 35.19500000 24.19600000
H 54.87500000 34.82200000 24.71100000
H 53.37000000 34.41400000 23.85100000
C 53.19300000 36.04900000 25.18100000
H 52.15100000 35.94500000 24.96300000
H 53.47300000 37.07600000 25.07100000
C 53.46300000 35.59500000 26.59500000
H 54.51100000 35.71200000 26.77600000
H 53.09800000 34.59200000 26.66600000
C 52.71300000 36.36800000 27.69900000
C 52.87900000 35.72800000 29.08200000
H 52.96800000 36.49600000 29.82200000
H 53.76000000 35.12100000 29.09000000
H 52.02500000 35.12100000 29.29900000
H 53.18800000 37.31900000 27.82200000
C 51.28500000 36.67500000 27.24400000
H 51.08400000 35.97800000 26.45700000
H 51.32400000 37.70800000 26.96700000
C 50.01500000 36.68100000 28.11500000
H 49.41900000 35.83500000 27.84400000
H 49.51700000 37.61200000 27.94200000
C 50.30000000 36.60700000 29.62100000
H 51.35400000 36.73400000 29.75700000
H 49.91200000 35.66600000 29.95000000
C 49.59100000 37.65600000 30.49100000
C 48.86500000 38.71700000 29.65100000
H 49.15200000 39.69300000 29.98300000
H 47.80700000 38.59900000 29.76400000
H 49.12900000 38.59900000 28.62100000
H 48.85300000 37.12000000 31.04900000
C 50.58300000 38.25100000 31.49500000
H 50.53100000 39.31800000 31.44200000
H 51.56200000 37.90100000 31.24300000
C 50.27600000 37.81200000 32.92000000
H 50.14600000 38.68800000 33.52100000
H 51.09900000 37.20900000 33.24200000
C 49.04400000 36.96700000 33.04400000
H 48.19300000 37.61100000 33.13000000
H 49.15800000 36.35000000 33.91100000
C 48.84200000 36.04600000 31.83800000
C 48.63500000 36.91100000 30.59700000
H 48.68100000 37.94400000 30.87000000
H 47.67800000 36.69700000 30.16900000
H 49.40200000 36.69700000 29.88200000
H 47.97600000 35.43700000 31.99100000
C 50.00700000 35.09300000 31.67100000
H 50.91000000 35.65300000 31.54200000
H 49.84300000 34.47700000 30.81200000
H 50.09200000 34.47700000 32.54300000
Mg 51.17800000 45.11000000 27.01700000
N 43.13100000 58.13600000 37.44200000
C 42.19800000 58.52300000 38.42900000
C 42.41600000 59.62000000 39.29600000
C 41.56200000 60.22800000 40.44900000
C 42.45200000 61.33800000 41.05600000
C 43.64300000 61.45500000 40.24000000
C 44.79700000 62.13100000 40.04400000
C 45.32900000 63.32400000 40.85000000
H 45.02100000 64.23600000 40.38300000
H 46.39800000 63.28400000 40.88300000
H 44.93900000 63.28400000 41.84600000
O 42.12600000 61.95100000 42.06900000
C 41.14100000 59.22100000 41.51700000
O 41.85900000 58.19600000 41.80800000
O 39.90200000 59.47500000 42.17900000
C 39.43400000 58.58500000 43.20500000
H 39.05800000 59.15600000 44.02800000
H 40.24200000 57.96800000 43.53800000
H 38.65300000 57.96800000 42.81300000
H 40.59100000 60.63200000 40.25000000
C 43.57000000 60.41500000 39.24800000
N 44.68500000 60.43100000 38.46000000
C 45.44000000 61.47800000 38.90900000
C 46.66700000 61.82000000 38.32200000
H 47.19500000 62.58800000 38.76600000
C 47.26300000 61.17100000 37.21600000
C 48.47900000 61.57600000 36.57100000
C 48.70200000 60.72200000 35.53900000
C 49.87100000 60.79100000 34.51900000
H 50.10600000 61.81500000 34.31400000
H 49.58200000 60.30300000 33.61200000
H 50.73100000 60.30300000 34.92900000
C 49.33100000 62.79300000 36.97700000
C 49.04600000 63.91900000 35.99100000
H 49.18600000 64.86200000 36.47700000
H 48.03700000 63.84300000 35.64500000
H 49.71500000 63.84300000 35.16000000
H 50.36900000 62.53800000 36.95200000
H 49.08800000 63.09100000 37.97500000
N 46.78400000 60.04300000 36.58600000
C 47.64500000 59.75400000 35.54500000
C 47.49700000 58.72500000 34.61500000
H 48.22100000 58.63900000 33.88500000
C 46.43200000 57.80400000 34.57300000
C 46.22000000 56.78900000 33.55100000
C 45.04000000 56.14800000 33.87400000
C 44.30000000 55.04100000 33.16200000
H 43.59200000 55.46600000 32.48100000
H 43.78600000 54.43600000 33.88000000
H 44.99700000 54.43600000 32.62100000
C 46.97800000 56.43800000 32.37100000
C 46.59700000 55.48900000 31.47500000
H 46.20800000 55.76900000 30.56100000
H 46.69700000 54.48900000 31.70900000
H 47.86400000 56.93800000 32.19700000
N 45.38000000 57.75300000 35.45700000
C 44.53500000 56.75700000 35.08000000
C 43.35400000 56.40100000 35.70600000
H 42.89100000 55.57000000 35.30500000
C 42.70100000 57.01000000 36.78300000
C 41.37200000 56.56000000 37.37600000
C 41.55900000 55.17500000 38.02700000
H 41.85200000 55.29700000 39.04900000
H 42.31600000 54.63300000 37.50000000
H 40.63800000 54.63400000 37.98400000
H 40.66700000 56.49200000 36.55900000
C 41.01100000 57.60400000 38.44500000
H 40.90300000 57.17000000 39.43200000
C 39.68400000 58.18800000 37.93800000
H 39.07400000 58.42200000 38.78600000
H 39.34700000 57.31900000 37.41300000
C 39.60600000 59.37000000 36.94300000
H 38.59200000 59.68100000 36.80400000
H 39.88100000 58.82000000 36.06800000
C 40.50900000 60.57700000 37.16700000
O 40.04300000 61.57500000 37.75600000
O 41.70700000 60.74400000 36.46700000
C 42.11500000 62.11800000 36.19800000
H 42.42500000 62.58000000 37.11200000
H 41.28400000 62.64900000 35.78200000
C 43.21000000 62.14300000 35.25600000
H 43.20400000 61.42900000 34.51100000
C 44.27700000 63.01000000 35.22400000
C 44.47300000 64.10100000 36.28100000
H 44.38800000 65.06300000 35.82100000
H 45.44400000 64.00100000 36.72100000
H 43.72500000 64.00100000 37.03900000
C 45.38200000 62.97000000 34.16300000
H 46.32300000 62.86100000 34.66100000
H 45.32700000 63.86200000 33.57500000
C 45.20900000 61.79100000 33.19600000
H 44.57400000 61.05300000 33.64000000
H 46.16500000 61.35500000 32.99300000
C 44.59500000 62.28100000 31.92300000
H 45.22800000 63.05200000 31.53600000
H 43.59500000 62.58500000 32.15100000
C 44.44300000 61.21200000 30.82300000
C 44.00000000 59.86500000 31.36700000
H 43.33100000 60.01400000 32.18900000
H 44.85600000 59.31600000 31.69900000
H 43.50100000 59.31600000 30.59600000
H 45.35000000 60.97100000 30.31000000
C 43.48800000 61.69100000 29.75800000
H 44.06400000 61.72500000 28.85700000
H 42.97000000 62.58800000 30.02700000
C 42.31400000 60.79600000 29.44500000
H 41.67100000 60.77500000 30.30000000
H 42.54600000 59.81900000 29.07700000
C 41.59100000 61.52600000 28.32100000
H 42.19400000 61.44300000 27.44100000
H 41.45700000 62.52300000 28.68500000
C 40.19400000 61.04600000 27.96500000
C 39.48300000 62.07200000 27.05300000
H 39.73100000 63.06300000 27.37100000
H 38.42400000 61.93200000 27.11600000
H 39.80200000 61.93200000 26.04100000
H 40.27700000 60.12900000 27.42200000
C 39.41600000 60.74800000 29.25700000
H 38.39100000 61.02000000 29.11500000
H 39.89000000 61.39600000 29.96400000
C 39.47900000 59.32100000 29.80200000
H 39.74500000 59.36800000 30.83700000
H 40.21500000 58.81900000 29.21000000
C 38.17800000 58.51400000 29.67300000
H 37.92000000 58.44300000 28.63700000
H 37.45400000 59.08200000 30.22000000
C 38.21300000 57.08500000 30.27700000
C 36.90200000 56.33400000 30.10400000
H 36.10100000 57.03500000 29.99800000
H 36.72700000 55.72000000 30.96200000
H 36.95600000 55.72000000 29.23000000
H 38.41700000 57.20100000 31.32100000
C 39.36400000 56.28100000 29.70700000
H 40.11400000 56.94700000 29.33500000
H 39.00700000 55.66400000 28.90900000
H 39.78400000 55.66400000 30.47500000
Mg 45.05700000 58.96300000 37.12900000
N 61.85300000 60.34100000 24.62700000
C 61.92200000 60.60700000 23.24100000
C 60.78600000 60.58300000 22.40600000
C 60.62900000 60.85900000 20.89600000
C 59.14900000 60.63700000 20.60400000
C 58.48500000 60.34300000 21.86400000
C 57.29700000 60.07900000 22.48200000
C 55.88900000 60.03000000 21.85200000
H 55.53400000 61.02700000 21.69300000
H 55.22100000 59.51500000 22.51000000
H 55.93500000 59.51500000 20.91500000
O 58.69000000 60.73100000 19.46100000
C 61.56900000 60.02100000 20.00800000
O 62.01500000 60.47100000 18.89600000
O 62.01700000 58.77800000 20.50400000
C 62.92400000 57.99400000 19.73800000
H 63.57600000 58.63900000 19.18700000
H 62.37600000 57.37600000 19.05800000
H 63.50300000 57.37600000 20.39300000
H 60.91500000 61.82200000 20.52800000
C 59.49900000 60.28900000 22.86000000
N 58.97500000 59.96700000 24.07900000
C 57.63700000 59.85200000 23.88500000
C 56.74600000 59.55700000 24.92800000
H 55.75500000 59.43200000 24.66700000
C 57.09300000 59.37200000 26.28900000
C 56.16700000 59.12600000 27.37800000
C 56.88100000 59.02400000 28.52600000
C 56.28900000 58.78100000 29.94700000
H 56.09300000 59.72200000 30.41800000
H 56.99000000 58.22700000 30.53500000
H 55.37700000 58.22800000 29.86300000
C 54.63300000 59.01400000 27.23500000
C 53.98700000 60.10900000 28.06900000
H 54.28000000 61.06600000 27.69000000
H 54.30400000 60.01600000 29.08700000
H 52.92200000 60.01700000 28.01600000
H 54.30300000 58.05400000 27.57100000
H 54.36500000 59.11300000 26.20400000
N 58.37800000 59.39400000 26.79700000
C 58.27900000 59.21400000 28.17100000
C 59.35700000 59.25100000 29.07600000
H 59.14400000 59.09100000 30.07300000
C 60.71100000 59.50000000 28.74600000
C 61.83900000 59.55500000 29.69100000
C 62.96600000 59.77900000 28.93200000
C 64.40500000 59.90400000 29.37600000
H 64.66500000 60.93900000 29.45600000
H 65.04200000 59.43000000 28.65900000
H 64.52700000 59.43100000 30.32800000
C 61.93300000 59.42800000 31.14600000
C 63.08300000 59.54300000 31.87800000
H 63.45300000 60.47700000 32.11400000
H 63.58000000 58.69600000 32.19400000
H 61.05500000 59.23600000 31.65400000
N 61.20100000 59.74300000 27.46600000
C 62.54500000 59.91200000 27.54600000
C 63.39300000 60.16300000 26.49800000
H 64.39300000 60.18600000 26.75100000
C 63.09900000 60.35700000 25.16200000
C 64.12000000 60.62400000 24.06700000
C 64.95200000 59.35500000 23.86000000
H 65.95700000 59.62400000 23.61000000
H 64.52900000 58.77700000 23.06500000
H 64.95100000 58.77800000 24.76000000
H 64.76400000 61.44600000 24.34800000
C 63.33400000 60.84700000 22.78000000
H 63.59700000 60.13900000 22.00300000
C 63.75600000 62.25000000 22.41700000
H 63.58600000 62.39200000 21.37000000
H 64.79500000 62.26400000 22.67200000
C 63.10600000 63.39600000 23.16400000
H 62.15700000 63.09800000 23.55700000
H 62.92000000 64.20900000 22.49300000
C 64.06400000 63.79600000 24.30600000
O 65.31300000 63.75300000 24.11400000
O 63.60700000 64.09000000 25.58600000
C 64.50200000 63.76100000 26.67500000
H 65.14000000 64.59700000 26.87400000
H 65.09100000 62.89900000 26.44000000
C 63.70700000 63.48300000 27.84000000
H 62.76300000 63.08500000 27.71900000
C 64.08100000 63.69700000 29.12800000
C 65.43800000 64.31300000 29.45400000
H 65.35900000 65.38000000 29.43500000
H 66.15800000 63.99600000 28.72800000
H 65.74900000 63.99500000 30.42700000
C 63.20100000 63.40400000 30.34200000
H 63.65700000 62.61800000 30.90600000
H 62.19900000 63.17200000 30.04600000
C 63.12300000 64.64500000 31.22600000
H 63.27600000 65.52000000 30.63000000
H 63.90900000 64.57200000 31.94900000
C 61.80200000 64.73600000 31.92200000
H 61.72200000 63.89000000 32.57200000
H 61.01500000 64.83400000 31.20300000
C 61.70000000 65.99600000 32.79100000
C 62.34600000 67.15300000 32.04000000
H 61.99800000 68.08000000 32.44500000
H 62.08500000 67.09600000 31.00400000
H 63.40900000 67.09600000 32.14400000
H 62.17900000 66.04000000 33.74700000
C 60.25300000 66.31100000 33.04700000
H 59.79300000 66.32700000 32.08100000
H 60.09400000 67.17000000 33.66500000
C 59.49100000 65.28400000 33.83000000
H 59.91300000 65.23000000 34.81200000
H 59.39600000 64.32500000 33.36600000
C 58.08200000 65.85600000 33.94600000
H 58.16200000 66.92200000 33.90700000
H 57.67000000 65.46600000 34.85300000
C 57.11300000 65.43100000 32.85900000
C 57.51100000 65.99400000 31.50100000
H 57.49900000 67.06300000 31.54100000
H 56.81800000 65.65700000 30.75800000
H 58.49500000 65.65700000 31.24900000
H 57.16200000 64.36500000 32.79800000
C 55.69600000 65.79800000 33.25900000
H 55.47300000 66.77600000 32.88700000
H 55.67100000 65.77900000 34.32900000
C 54.65800000 64.83400000 32.74800000
H 54.87000000 64.62500000 31.72000000
H 53.70200000 65.29400000 32.88600000
C 54.62700000 63.52500000 33.50400000
H 54.39000000 63.72500000 34.52800000
H 55.58500000 63.05800000 33.40700000
C 53.58400000 62.56800000 32.93900000
C 54.25500000 61.27600000 32.51600000
H 55.14000000 61.50000000 31.95800000
H 53.58300000 60.70800000 31.90600000
H 54.51500000 60.70900000 33.38500000
H 52.81600000 62.34900000 33.65100000
C 52.89200000 63.20700000 31.75300000
H 52.94400000 64.27200000 31.84200000
H 51.86700000 62.90000000 31.73000000
H 53.37700000 62.90000000 30.84900000
Mg 60.15700000 59.67300000 25.66100000
N 65.20400000 60.82500000 35.58700000
C 66.53900000 61.03900000 35.19200000
C 67.58900000 60.23100000 35.63000000
C 69.10900000 60.29100000 35.35500000
C 69.68500000 59.08800000 36.11000000
C 68.60200000 58.47100000 36.86000000
C 68.26100000 57.51700000 37.76400000
C 69.18500000 56.54200000 38.49700000
H 69.90400000 57.09200000 39.06700000
H 69.69200000 55.92600000 37.78400000
H 68.60600000 55.92600000 39.15300000
O 70.88800000 58.80700000 36.02600000
C 69.75500000 61.55500000 35.94100000
O 70.74000000 62.09800000 35.35700000
O 69.25500000 62.09200000 37.17200000
C 69.83500000 63.27500000 37.73900000
H 69.38400000 64.14000000 37.29800000
H 70.88800000 63.28400000 37.54700000
H 69.66600000 63.28400000 38.79600000
H 69.56100000 60.34200000 34.38600000
C 67.40900000 59.16000000 36.49600000
N 66.32300000 58.60500000 37.10300000
C 66.81700000 57.60300000 37.89400000
C 65.99300000 56.78500000 38.68000000
H 66.46100000 56.07200000 39.26100000
C 64.58800000 56.88700000 38.77800000
C 63.75100000 56.06900000 39.60300000
C 62.47000000 56.50700000 39.47100000
C 61.21800000 55.93200000 40.20600000
H 60.61100000 56.73800000 40.56200000
H 61.53500000 55.33200000 41.03300000
H 60.65000000 55.33200000 39.52600000
C 64.23700000 54.90600000 40.46800000
C 63.75600000 53.61800000 39.81500000
H 63.13700000 53.85400000 38.97500000
H 63.19300000 53.04700000 40.52400000
H 64.60000000 53.04800000 39.48700000
H 63.83300000 54.99000000 41.45400000
H 65.30400000 54.91700000 40.54600000
N 63.78500000 57.79100000 38.10100000
C 62.48300000 57.60300000 38.53600000
C 61.36100000 58.37100000 38.16700000
H 60.45700000 58.12700000 38.60000000
C 61.38300000 59.48700000 37.31200000
C 60.25800000 60.33900000 36.94800000
C 60.72800000 61.27800000 36.09600000
C 59.97000000 62.38800000 35.43400000
H 60.35300000 63.33000000 35.76800000
H 58.93300000 62.31300000 35.68800000
H 60.08300000 62.31400000 34.37300000
C 58.87100000 60.40100000 37.28700000
C 58.34100000 59.51000000 38.16000000
H 57.83400000 59.84400000 38.99500000
H 58.44400000 58.49700000 37.99000000
H 58.24300000 61.11400000 36.88400000
N 62.50200000 59.98200000 36.68600000
C 62.14000000 61.06500000 35.94300000
C 62.98200000 61.86100000 35.19100000
H 62.51300000 62.65100000 34.72000000
C 64.36600000 61.77300000 35.01500000
C 65.17600000 62.72200000 34.16800000
C 65.09700000 64.10300000 34.85300000
H 65.18200000 64.87300000 34.11500000
H 65.89400000 64.19700000 35.56000000
H 64.16000000 64.19700000 35.35800000
H 64.78900000 62.78700000 33.16100000
C 66.61000000 62.21200000 34.26300000
H 67.27100000 62.91500000 34.75700000
C 67.11100000 61.85600000 32.88000000
H 66.50200000 61.06400000 32.49600000
H 68.13800000 61.57500000 32.98200000
C 67.06700000 63.02200000 31.88700000
H 66.15500000 63.57200000 31.99300000
H 67.02100000 62.53100000 30.93800000
C 68.26800000 63.95300000 31.99100000
O 69.07000000 64.01000000 31.02900000
O 68.47800000 64.77100000 33.10100000
C 68.66200000 66.21200000 32.87400000
H 67.98700000 66.53900000 32.11100000
H 69.67000000 66.42000000 32.58300000
C 68.37000000 66.91500000 34.10400000
H 69.07900000 66.81900000 34.84700000
C 67.28100000 67.69700000 34.43200000
C 66.13600000 67.99400000 33.44200000
H 66.01800000 69.05300000 33.34000000
H 65.22500000 67.56800000 33.81100000
H 66.37000000 67.56800000 32.48900000
C 67.12000000 68.38800000 35.79100000
H 67.28500000 69.43700000 35.65600000
H 67.82400000 67.94200000 36.46200000
C 65.72300000 68.19300000 36.41600000
H 65.21200000 67.40000000 35.91200000
H 65.14500000 69.09000000 36.33500000
C 65.90600000 67.83500000 37.86300000
H 66.43100000 68.64200000 38.33000000
H 66.41600000 66.89500000 37.87000000
C 64.62500000 67.59300000 38.66800000
C 64.53200000 66.11800000 39.07500000
H 64.29400000 66.04900000 40.11600000
H 65.47000000 65.63800000 38.89100000
H 63.76600000 65.63800000 38.50200000
H 63.71600000 67.74400000 38.12400000
C 64.59800000 68.61700000 39.81300000
H 63.68500000 69.15900000 39.68500000
H 65.50400000 69.16600000 39.66100000
C 64.70100000 68.34800000 41.32600000
H 63.76200000 68.59500000 41.77500000
H 65.50500000 68.95600000 41.68500000
C 65.04600000 66.89500000 41.69600000
H 65.85700000 66.58600000 41.07000000
H 64.15000000 66.31900000 41.59300000
C 65.48500000 66.69200000 43.15700000
C 66.59300000 67.68100000 43.56700000
H 66.24200000 68.68300000 43.43700000
H 67.45600000 67.52400000 42.95500000
H 66.85000000 67.52300000 44.59400000
H 64.60100000 66.94900000 43.70000000
C 65.81100000 65.21300000 43.47500000
H 66.86100000 65.05400000 43.34400000
H 65.24500000 64.65000000 42.76300000
C 65.41100000 64.74800000 44.87600000
H 64.37400000 64.48400000 44.85900000
H 65.60700000 65.61000000 45.47900000
C 66.19600000 63.58400000 45.49600000
H 65.50400000 62.82600000 45.79800000
H 66.67500000 64.03600000 46.33900000
C 67.29100000 62.93600000 44.62400000
C 68.00700000 61.83300000 45.38100000
H 68.67900000 62.26600000 46.09200000
H 68.55800000 61.22800000 44.69200000
H 67.28800000 61.22800000 45.89300000
H 68.00800000 63.65600000 44.29000000
C 66.67400000 62.33600000 43.37000000
H 66.35400000 63.12300000 42.71900000
H 65.83300000 61.73200000 43.64100000
H 67.40200000 61.73200000 42.86800000
Mg 64.44000000 59.19600000 36.67800000
N 57.75600000 43.30700000 46.36600000
C 57.28900000 42.81100000 47.59700000
C 56.29900000 41.80100000 47.69800000
C 55.65300000 41.09600000 48.92500000
C 54.60300000 40.14100000 48.31800000
C 54.67200000 40.25700000 46.88200000
C 54.16100000 39.82700000 45.71300000
C 53.05400000 38.78400000 45.51700000
H 52.12100000 39.28100000 45.35200000
H 52.98200000 38.17200000 46.39200000
H 53.28700000 38.17200000 44.67100000
O 53.87700000 39.43700000 49.01900000
C 54.99400000 42.09700000 49.86500000
O 55.40200000 42.24100000 51.05000000
O 53.93900000 42.89200000 49.35500000
C 53.30400000 43.86000000 50.20000000
H 53.55500000 44.84500000 49.86500000
H 53.63900000 43.72900000 51.20800000
H 52.24300000 43.72900000 50.15800000
H 56.21900000 40.56600000 49.66300000
C 55.67500000 41.23700000 46.58900000
N 55.80100000 41.42200000 45.25500000
C 54.90100000 40.56300000 44.68500000
C 54.75600000 40.45500000 43.29700000
H 54.01200000 39.82800000 42.95400000
C 55.50400000 41.16600000 42.33500000
C 55.41500000 40.99800000 40.90900000
C 56.32500000 41.86000000 40.34100000
C 56.65800000 42.06300000 38.82900000
H 56.70600000 43.11000000 38.61100000
H 55.89500000 41.60900000 38.23200000
H 57.60200000 41.61000000 38.60800000
C 54.47200000 40.00000000 40.18900000
C 55.31600000 39.03400000 39.37100000
H 55.97400000 39.58700000 38.73300000
H 54.67600000 38.41800000 38.77500000
H 55.89300000 38.41800000 40.02900000
H 53.79800000 40.52900000 39.55000000
H 53.89200000 39.47400000 40.91800000
N 56.43800000 42.14300000 42.60300000
C 56.95700000 42.56300000 41.39500000
C 57.97600000 43.49600000 41.19600000
H 58.25000000 43.69700000 40.22200000
C 58.67300000 44.17200000 42.19700000
C 59.76300000 45.13500000 41.99700000
C 60.14300000 45.53100000 43.24400000
C 61.21700000 46.49300000 43.67000000
H 60.87200000 47.49600000 43.53300000
H 62.09400000 46.33300000 43.07900000
H 61.45000000 46.33400000 44.70200000
C 60.42200000 45.65600000 40.80900000
C 61.43400000 46.56700000 40.80600000
H 61.22000000 47.57600000 40.80700000
H 62.41500000 46.24800000 40.80300000
H 60.09000000 45.30100000 39.89900000
N 58.44900000 44.02400000 43.54000000
C 59.31800000 44.83400000 44.19600000
C 59.40100000 44.98100000 45.56600000
H 60.06600000 45.70100000 45.88900000
C 58.69600000 44.30500000 46.56200000
C 58.86800000 44.55800000 48.02800000
C 58.28100000 45.95300000 48.31300000
H 58.96700000 46.70400000 47.98000000
H 58.11500000 46.06200000 49.36400000
H 57.35400000 46.06200000 47.79300000
H 59.90800000 44.52900000 48.32000000
C 57.98700000 43.52700000 48.72200000
H 57.23700000 43.98100000 49.35900000
C 58.92900000 42.62500000 49.52000000
H 58.59300000 42.60400000 50.53600000
H 59.91800000 43.02100000 49.42000000
C 58.97400000 41.18500000 48.99800000
H 58.50800000 41.11800000 48.03700000
H 58.34000000 40.66300000 49.68400000
C 60.38300000 40.59100000 48.95300000
O 60.67600000 39.68200000 49.74800000
O 61.25300000 40.82100000 47.89800000
C 62.25700000 39.78500000 47.66000000
H 62.70400000 39.50500000 48.59100000
H 63.01200000 40.11100000 46.97500000
C 61.57700000 38.65300000 47.10200000
H 60.61600000 38.85300000 46.78400000
C 61.99100000 37.35700000 46.92300000
C 63.37000000 36.84800000 47.38200000
H 64.00600000 37.68200000 47.59400000
H 63.80800000 36.25400000 46.60600000
H 63.25500000 36.25400000 48.26500000
C 61.08200000 36.26900000 46.31900000
H 61.61300000 35.79200000 45.52200000
H 60.15300000 36.69300000 46.00000000
C 60.74200000 35.19900000 47.38700000
H 59.68000000 35.09500000 47.46500000
H 61.13200000 35.52500000 48.32800000
C 61.35800000 33.86600000 47.01100000
H 62.41300000 34.01600000 46.91100000
H 60.85600000 33.55200000 46.12000000
C 61.14700000 32.70800000 48.01400000
C 62.21200000 32.71600000 49.10900000
H 62.45700000 33.72700000 49.36100000
H 63.08900000 32.21300000 48.75700000
H 61.83600000 32.21400000 49.97600000
H 61.23000000 31.71900000 47.61400000
C 59.76500000 32.78800000 48.62100000
H 59.71600000 33.75100000 49.08600000
H 59.50000000 31.95000000 49.23100000
C 58.61800000 32.76500000 47.63100000
H 58.62300000 31.81800000 47.13400000
H 58.59900000 33.59000000 46.95000000
C 57.34300000 32.85900000 48.47200000
H 57.12600000 33.89700000 48.61500000
H 57.56100000 32.31500000 49.36700000
C 56.06900000 32.19100000 47.89600000
C 55.06900000 33.27100000 47.44400000
H 55.48300000 34.24000000 47.63100000
H 54.15600000 33.16200000 47.99000000
H 54.87500000 33.16200000 46.39800000
H 55.59700000 31.60700000 48.65700000
C 56.43400000 31.25100000 46.76400000
H 56.71100000 31.83000000 45.90800000
H 55.58400000 30.63600000 46.55400000
C 57.59500000 30.34000000 47.14000000
H 58.42900000 30.95300000 47.41000000
H 57.79400000 29.72500000 46.28800000
C 57.29900000 29.41600000 48.28200000
H 57.07500000 30.00200000 49.14900000
H 58.16200000 28.80200000 48.43700000
C 56.11300000 28.49200000 47.99400000
C 54.88800000 29.35300000 47.69600000
H 55.15500000 30.38700000 47.76100000
H 54.11900000 29.13800000 48.40800000
H 54.53200000 29.13800000 46.71000000
H 55.91500000 27.88200000 48.85100000
C 56.42000000 27.53900000 46.85800000
H 56.65800000 28.09900000 45.97800000
H 55.56600000 26.92200000 46.66900000
H 57.25400000 26.92200000 47.12500000
Mg 56.98500000 42.87000000 44.50700000
N 48.09800000 49.88900000 18.63900000
C 49.17500000 48.99100000 18.59500000
C 50.08900000 48.82300000 19.67600000
C 51.29600000 47.87100000 19.81800000
C 51.82500000 48.12000000 21.23600000
C 50.97800000 49.11800000 21.86600000
C 50.71300000 49.80800000 23.01200000
C 51.44700000 49.71200000 24.35300000
H 51.64800000 50.69600000 24.72100000
H 52.36900000 49.18700000 24.21800000
H 50.83600000 49.18600000 25.05700000
O 52.75600000 47.45900000 21.68700000
C 52.35100000 48.16700000 18.74600000
O 52.56300000 49.35100000 18.35000000
O 53.01100000 47.08000000 18.11500000
C 53.95200000 47.36100000 17.08000000
H 54.05300000 48.42000000 16.96800000
H 53.60800000 46.93600000 16.16000000
H 54.90000000 46.93700000 17.33500000
H 51.22500000 46.81600000 19.65400000
C 50.01000000 49.50900000 20.89300000
N 49.16300000 50.44800000 21.40100000
C 49.55300000 50.64000000 22.70700000
C 48.86700000 51.52800000 23.58000000
H 49.26700000 51.66000000 24.52200000
C 47.69200000 52.27300000 23.25100000
C 46.95800000 53.13000000 24.14200000
C 45.87000000 53.61300000 23.46700000
C 44.77400000 54.55700000 24.03800000
H 45.06500000 55.57500000 23.88600000
H 44.65500000 54.37200000 25.08500000
H 43.84800000 54.37300000 23.53500000
C 47.34400000 53.41500000 25.59100000
C 47.12400000 52.14900000 26.38200000
H 46.84500000 52.39900000 27.38400000
H 48.02700000 51.57500000 26.39500000
H 46.34300000 51.57500000 25.92800000
H 46.73700000 54.20200000 25.98400000
H 48.36600000 53.72600000 25.64800000
N 47.05300000 52.28800000 22.02300000
C 45.91200000 53.06900000 22.13600000
C 44.92700000 53.25400000 21.13400000
H 44.13800000 53.88200000 21.35600000
C 44.90500000 52.63200000 19.85400000
C 43.85800000 52.75000000 18.82500000
C 44.25200000 51.99500000 17.76700000
C 43.52800000 51.76200000 16.45900000
H 43.28200000 52.70400000 16.01500000
H 42.63100000 51.20800000 16.64100000
H 44.15900000 51.20900000 15.79500000
C 42.59400000 53.44300000 18.71500000
C 42.13000000 54.21400000 19.73800000
H 42.16300000 55.24300000 19.66500000
H 41.74500000 53.76900000 20.58600000
H 42.01500000 53.37100000 17.86400000
N 45.87700000 51.79000000 19.36300000
C 45.51700000 51.40200000 18.10100000
C 46.20700000 50.55700000 17.25400000
H 45.77000000 50.43300000 16.32700000
C 47.37500000 49.84500000 17.47900000
C 48.00300000 48.86200000 16.51200000
C 48.58000000 49.65100000 15.31800000
H 48.48900000 50.70000000 15.50600000
H 48.04000000 49.39900000 14.42900000
H 49.61100000 49.40000000 15.19100000
H 47.25100000 48.16600000 16.16600000
C 49.15000000 48.22000000 17.29500000
H 50.07900000 48.20500000 16.73600000
C 48.63300000 46.79600000 17.57100000
H 49.42400000 46.10600000 17.36600000
H 47.76400000 46.61900000 16.97200000
C 48.20100000 46.61700000 19.05200000
H 47.78900000 47.52700000 19.43700000
H 49.17100000 46.50900000 19.49100000
C 47.27700000 45.42000000 19.38300000
O 47.47000000 44.31600000 18.82000000
O 46.38400000 45.47700000 20.47600000
C 45.78600000 44.23100000 20.94300000
H 46.03400000 43.44300000 20.26300000
H 44.72400000 44.35400000 20.98900000
C 46.28000000 43.89700000 22.26100000
H 47.12300000 43.30200000 22.25700000
C 45.81200000 44.24100000 23.51600000
C 44.59800000 45.17000000 23.73600000
H 44.91400000 46.19100000 23.67900000
H 44.17500000 44.98200000 24.70200000
H 43.86400000 44.98100000 22.98100000
C 46.46700000 43.72700000 24.81000000
H 45.92200000 42.86900000 25.14500000
H 46.49900000 44.50700000 25.54200000
C 47.92400000 43.30300000 24.54700000
H 48.48600000 44.14500000 24.20100000
H 47.85500000 42.58100000 23.76000000
C 48.61800000 42.68600000 25.75300000
H 49.47000000 43.29300000 25.97900000
H 48.84100000 41.69000000 25.43300000
C 47.81400000 42.51200000 27.05800000
C 47.28700000 43.83200000 27.63300000
H 47.75100000 44.65200000 27.12700000
H 47.51500000 43.88200000 28.67700000
H 46.22700000 43.88200000 27.49600000
H 46.91400000 41.97700000 26.83600000
C 48.60500000 41.61200000 28.00400000
H 49.61500000 41.65200000 27.65300000
H 48.11600000 40.66200000 27.94100000
C 48.70100000 41.76000000 29.52300000
H 49.69600000 42.07000000 29.76800000
H 48.43600000 40.82500000 29.97100000
C 47.72600000 42.80200000 30.07100000
H 46.89200000 42.84800000 29.40200000
H 48.29000000 43.70700000 30.15200000
C 47.17400000 42.54900000 31.48100000
C 46.79700000 43.85300000 32.20400000
H 47.10500000 44.69000000 31.61300000
H 47.28700000 43.88800000 33.15500000
H 45.73700000 43.88800000 32.34700000
H 46.27300000 42.00100000 31.30500000
C 48.11900000 41.63600000 32.29000000
H 49.07200000 41.60600000 31.80400000
H 47.64000000 40.68000000 32.25600000
C 48.32300000 42.01400000 33.75400000
H 47.95200000 43.00700000 33.90000000
H 49.37600000 41.93800000 33.92800000
C 47.64300000 41.09500000 34.76000000
H 47.99700000 40.09700000 34.60700000
H 46.59900000 41.17800000 34.54200000
C 47.84600000 41.47100000 36.24400000
C 48.73600000 42.68700000 36.42300000
H 48.15300000 43.57600000 36.30600000
H 49.51300000 42.67100000 35.68800000
H 49.16900000 42.67100000 37.40100000
H 48.26900000 40.64400000 36.77500000
C 46.49200000 41.74000000 36.88300000
H 46.33600000 42.79600000 36.95600000
H 46.46700000 41.30600000 37.86100000
H 45.72000000 41.30700000 36.28000000
Mg 47.69200000 51.28200000 20.29200000
N 35.72100000 59.05300000 33.38300000
C 36.42400000 60.22900000 33.18100000
C 37.83900000 60.30500000 33.14100000
C 38.78700000 61.50800000 32.90700000
C 40.21600000 60.93000000 32.98800000
C 40.10400000 59.48900000 33.19900000
C 40.76300000 58.30600000 33.34700000
C 42.28800000 58.08300000 33.33100000
H 42.78700000 59.02900000 33.32600000
H 42.55900000 57.53300000 32.45400000
H 42.57700000 57.53300000 34.20200000
O 41.20500000 61.63400000 32.80300000
C 38.50700000 62.58000000 33.95900000
O 38.48000000 63.80700000 33.62200000
O 38.20400000 62.14900000 35.30300000
C 37.88700000 63.10500000 36.32300000
H 38.00800000 64.09400000 35.93400000
H 38.54200000 62.96700000 37.15800000
H 36.87400000 62.96700000 36.63900000
H 38.71600000 62.13800000 32.04500000
C 38.70700000 59.20200000 33.29600000
N 38.48700000 57.87100000 33.47600000
C 39.70600000 57.28900000 33.52700000
C 39.84100000 55.88700000 33.69400000
H 40.80300000 55.51600000 33.74200000
C 38.75800000 54.94700000 33.81900000
C 38.90900000 53.54800000 33.98400000
C 37.66800000 52.99900000 34.07100000
C 37.29300000 51.48400000 34.29900000
H 36.38000000 51.42200000 34.85400000
H 38.07600000 51.00100000 34.84500000
H 37.16800000 51.00100000 33.35200000
C 40.26700000 52.87700000 33.99700000
C 40.93900000 53.04300000 32.65600000
H 41.04800000 54.08500000 32.43800000
H 40.34200000 52.58100000 31.89800000
H 41.90400000 52.58200000 32.68100000
H 40.16000000 51.83900000 34.22700000
H 40.84900000 53.32900000 34.77300000
N 37.40700000 55.23800000 33.77500000
C 36.71400000 54.05400000 33.92300000
C 35.30800000 53.89900000 33.90200000
H 34.93700000 52.93900000 33.96900000
C 34.36200000 54.94700000 33.79500000
C 32.90400000 54.82400000 33.78500000
C 32.42000000 56.06300000 33.67400000
C 30.98100000 56.50400000 33.58400000
H 30.93500000 57.57300000 33.58100000
H 30.43800000 56.12600000 34.42500000
H 30.54800000 56.12600000 32.68200000
C 31.97600000 53.72600000 33.77500000
C 32.40300000 52.41400000 33.80800000
H 33.41000000 52.20100000 33.88600000
H 31.71500000 51.64600000 33.75500000
H 30.96000000 53.90200000 33.74300000
N 34.68100000 56.28900000 33.70700000
C 33.51300000 56.96600000 33.62600000
C 33.36000000 58.32200000 33.51600000
H 32.39000000 58.67300000 33.54000000
C 34.36200000 59.29000000 33.40400000
C 34.05600000 60.75100000 33.28500000
C 33.46500000 61.20300000 34.61000000
H 33.44800000 62.27200000 34.64700000
H 34.06200000 60.82700000 35.41400000
H 32.46800000 60.82800000 34.70200000
H 33.34700000 60.92300000 32.48700000
C 35.43700000 61.36700000 33.05200000
H 35.66900000 62.15100000 33.76400000
C 35.35700000 61.91300000 31.61800000
H 35.68100000 62.93300000 31.62800000
H 34.32700000 61.80900000 31.34900000
C 36.17500000 61.15600000 30.55200000
H 36.35900000 60.14900000 30.86400000
H 37.12300000 61.65200000 30.53900000
C 35.49400000 61.17800000 29.17300000
O 34.81400000 62.15300000 28.87500000
O 35.78600000 60.22900000 28.17800000
C 34.87600000 60.11800000 27.04200000
H 34.86300000 61.04500000 26.50700000
H 33.88200000 59.84900000 27.33200000
C 35.41700000 59.07900000 26.18600000
H 34.95800000 58.16200000 26.30400000
C 36.42900000 59.10900000 25.25300000
C 37.02000000 60.42800000 24.70800000
H 36.52400000 61.25800000 25.16600000
H 36.88100000 60.47000000 23.64700000
H 38.06600000 60.47000000 24.93300000
C 37.06500000 57.83300000 24.66600000
H 37.82200000 58.12500000 23.96900000
H 36.27500000 57.27500000 24.20900000
C 37.71300000 56.90300000 25.72900000
H 38.17700000 57.49600000 26.48900000
H 38.45400000 56.28600000 25.26600000
C 36.64300000 56.04200000 26.34200000
H 35.90800000 56.69500000 26.76400000
H 37.15900000 55.42300000 27.04500000
C 35.90700000 55.05400000 25.40900000
C 35.07900000 55.80500000 24.35900000
H 35.19200000 56.85900000 24.50200000
H 34.04700000 55.54000000 24.46200000
H 35.41900000 55.54000000 23.38000000
H 35.16600000 54.48200000 25.92700000
C 36.91600000 54.04500000 24.89300000
H 37.71400000 54.62900000 24.48400000
H 36.27800000 53.44000000 24.28300000
C 37.59100000 52.96800000 25.71700000
H 38.19800000 53.44400000 26.45800000
H 38.16000000 52.37200000 25.03500000
C 36.61400000 52.01200000 26.43200000
H 35.89900000 52.61300000 26.95500000
H 37.23100000 51.39900000 27.05500000
C 35.82500000 51.01600000 25.54400000
C 34.94200000 51.78900000 24.54800000
H 35.07300000 52.84100000 24.69700000
H 33.91500000 51.53200000 24.70800000
H 35.22200000 51.53200000 23.54800000
H 35.18300000 50.42200000 26.15800000
C 36.77900000 50.07300000 24.83900000
H 37.50400000 50.64900000 24.30300000
H 36.20900000 49.45900000 24.17300000
C 37.50200000 49.16300000 25.82100000
H 38.02100000 49.77600000 26.52800000
H 38.16200000 48.54700000 25.24600000
C 36.59400000 48.23800000 26.57600000
H 35.90600000 48.82400000 27.14800000
H 37.20400000 47.62400000 27.20500000
C 35.80100000 47.31400000 25.64900000
C 34.98000000 48.17500000 24.69100000
H 35.15900000 49.20900000 24.90000000
H 33.94000000 47.96000000 24.82100000
H 35.26700000 47.96000000 23.68300000
H 35.13900000 46.70400000 26.22900000
C 36.71300000 46.36100000 24.90600000
H 37.42000000 46.92100000 24.33100000
H 36.13000000 45.74500000 24.25400000
H 37.23400000 45.74400000 25.61000000
Mg 36.58900000 57.17400000 33.47600000
N 49.50900000 63.88800000 21.84400000
C 50.47600000 63.67600000 22.84600000
C 51.22600000 62.49100000 22.95100000
C 52.29700000 62.04800000 23.99000000
C 52.70500000 60.63400000 23.51700000
C 51.90200000 60.30000000 22.34900000
C 51.62200000 59.34700000 21.41700000
C 52.26500000 57.95700000 21.28800000
H 53.33300000 58.04300000 21.07400000
H 51.80100000 57.38700000 20.47900000
H 52.13300000 57.41200000 22.22100000
O 53.57000000 59.95900000 24.11200000
C 51.66800000 61.98200000 25.39900000
O 50.79000000 61.12600000 25.69400000
O 52.04500000 62.95100000 26.36300000
C 51.45400000 62.92600000 27.67200000
H 51.33300000 63.97300000 27.93900000
H 52.12000000 62.41500000 28.37100000
H 50.49200000 62.41200000 27.65000000
H 53.17700000 62.69200000 24.01500000
C 51.07600000 61.42600000 22.07100000
N 50.29600000 61.20300000 20.98400000
C 50.59700000 59.92700000 20.57100000
C 49.97600000 59.31900000 19.46900000
H 50.24100000 58.29700000 19.26800000
C 48.98500000 59.92500000 18.64800000
C 48.33200000 59.29800000 17.54600000
C 47.44600000 60.20000000 16.99400000
C 46.51300000 59.94400000 15.78900000
O 45.75600000 60.84000000 15.33500000
H 46.53700000 58.94100000 15.34100000
C 48.58200000 57.84600000 17.05700000
C 50.07600000 57.64700000 16.85600000
H 50.63100000 58.57900000 16.78100000
H 50.28100000 57.06200000 15.95800000
H 50.51100000 57.10600000 17.70300000
H 48.02900000 57.66500000 16.13200000
H 48.20000000 57.15000000 17.80200000
N 48.50100000 61.22400000 18.78100000
C 47.55300000 61.41900000 17.79500000
C 46.80500000 62.59600000 17.56400000
H 46.14400000 62.54400000 16.72100000
C 46.84100000 63.76100000 18.37200000
C 46.08500000 65.00300000 18.15500000
C 46.40200000 65.84400000 19.18700000
C 45.88700000 67.23900000 19.44600000
H 46.59100000 67.99600000 19.09200000
H 45.72400000 67.41500000 20.51300000
H 44.94000000 67.41400000 18.93700000
C 45.14400000 65.47600000 17.15900000
C 44.78400000 64.69500000 16.10000000
H 44.46100000 65.07700000 15.14900000
H 44.81300000 63.61400000 16.18600000
H 44.73300000 66.46900000 17.27900000
N 47.60200000 63.91500000 19.51700000
C 47.36400000 65.16200000 20.02800000
C 47.95900000 65.69300000 21.16100000
H 47.66000000 66.69500000 21.43900000
C 48.94200000 65.13400000 21.99000000
C 49.52500000 65.82400000 23.20600000
C 48.36600000 65.81000000 24.23800000
H 48.05500000 66.81900000 24.51500000
H 48.66300000 65.28000000 25.14700000
H 47.50500000 65.29600000 23.80500000
H 49.86000000 66.84200000 23.00800000
C 50.61800000 64.88100000 23.72300000
H 50.53500000 64.66500000 24.78700000
C 51.99500000 65.47400000 23.39600000
H 52.00400000 65.66900000 22.32000000
H 52.74900000 64.70400000 23.55700000
C 52.49200000 66.75600000 24.10800000
H 52.72800000 67.53400000 23.38100000
H 53.39500000 66.53600000 24.67800000
C 51.54400000 67.31400000 25.16500000
O 51.35500000 66.67400000 26.21700000
O 50.98100000 68.58100000 25.03100000
C 50.81800000 69.40600000 26.23300000
H 51.20100000 70.38200000 25.92700000
H 51.44200000 68.99800000 27.02600000
C 49.41400000 69.43000000 26.54800000
H 48.79700000 69.96400000 25.82500000
C 48.76100000 68.88000000 27.61700000
C 49.50400000 68.07700000 28.70400000
H 50.00300000 68.70700000 29.43400000
H 50.26500000 67.45400000 28.22400000
H 48.81100000 67.40300000 29.22100000
C 47.23000000 68.90900000 27.76900000
H 46.95100000 68.08100000 28.42400000
H 46.78700000 68.68800000 26.79300000
C 46.64900000 70.22100000 28.32500000
H 46.06700000 70.74000000 27.55800000
H 47.45300000 70.90200000 28.62000000
C 45.79700000 69.87900000 29.52700000
H 46.46100000 69.40600000 30.26000000
H 45.07300000 69.10600000 29.24600000
C 45.05200000 71.05100000 30.19100000
C 43.58600000 70.99100000 29.77500000
H 43.15800000 71.98400000 29.65400000
H 42.99500000 70.50100000 30.55900000
H 43.41300000 70.41700000 28.86600000
H 45.48800000 71.99600000 29.85300000
C 45.10800000 70.94900000 31.70300000
H 45.61000000 71.83700000 32.07600000
H 45.70400000 70.08900000 32.01700000
C 43.74100000 70.86300000 32.36600000
H 43.16800000 69.99900000 32.03200000
H 43.14800000 71.76000000 32.18300000
C 43.97000000 70.72400000 33.87100000
H 44.47900000 69.76900000 34.06500000
H 42.98200000 70.61400000 34.33200000
C 44.70800000 71.83500000 34.57800000
C 46.22900000 71.67900000 34.45300000
H 46.72100000 72.65300000 34.41300000
H 46.50800000 71.12400000 33.55800000
H 46.67000000 71.16300000 35.29300000
H 44.43700000 72.76900000 34.06900000
C 44.18300000 71.93800000 36.02600000
H 43.31400000 71.28700000 36.14200000
H 43.81000000 72.95500000 36.19900000
C 45.15500000 71.61600000 37.16500000
H 45.54900000 70.59800000 37.04200000
H 44.55900000 71.58200000 38.08100000
C 46.31100000 72.58200000 37.36900000
H 45.90400000 73.58500000 37.56300000
H 46.92400000 72.67500000 36.47900000
C 47.23400000 72.20700000 38.54900000
C 48.38500000 73.18000000 38.72500000
H 48.03000000 74.21500000 38.67100000
H 49.15000000 73.05400000 37.95200000
H 48.86600000 73.04500000 39.69700000
H 47.64500000 71.20700000 38.35400000
C 46.43200000 72.16900000 39.83400000
H 46.21700000 73.18700000 40.17800000
H 46.98300000 71.66400000 40.63300000
H 45.48100000 71.64800000 39.72500000
Mg 49.11800000 62.66000000 20.24200000
N 59.09100000 54.28000000 50.03200000
C 58.39600000 54.46300000 51.25000000
C 58.73900000 53.77900000 52.41200000
C 58.14200000 53.81900000 53.84300000
C 59.00500000 52.82600000 54.65100000
C 59.99800000 52.27700000 53.75900000
C 61.02700000 51.42700000 53.64600000
C 61.63900000 50.53900000 54.74200000
H 62.08100000 51.15000000 55.53400000
H 62.42300000 49.89800000 54.33100000
H 60.86100000 49.91000000 55.17200000
O 58.80200000 52.61000000 55.84800000
C 56.66600000 53.40600000 53.86100000
O 56.17900000 52.64500000 52.95100000
O 55.83500000 53.96600000 54.89000000
C 54.43200000 53.65800000 54.98500000
H 53.94000000 54.62700000 55.01800000
H 54.23800000 53.08600000 55.89500000
H 54.10500000 53.08000000 54.11900000
H 58.24400000 54.81900000 54.26600000
C 59.79000000 52.86800000 52.47900000
N 60.67600000 52.39500000 51.57900000
C 61.44900000 51.52200000 52.26700000
C 62.49400000 50.81000000 51.67600000
H 62.97700000 50.07000000 52.28800000
C 62.89900000 50.92300000 50.33600000
C 64.00000000 50.20800000 49.75500000
C 64.11000000 50.62800000 48.45400000
C 65.20700000 50.16300000 47.44300000
O 65.24900000 50.64100000 46.30700000
H 65.93400000 49.40500000 47.76700000
C 64.88200000 49.15100000 50.49600000
C 65.98700000 49.82900000 51.29000000
H 65.94100000 50.91500000 51.25700000
H 66.97300000 49.52500000 50.93600000
H 65.92300000 49.55800000 52.34900000
H 65.29000000 48.43800000 49.77600000
H 64.22000000 48.59700000 51.15900000
N 62.29700000 51.72400000 49.37200000
C 63.03000000 51.57700000 48.19800000
C 62.75600000 52.23200000 46.97600000
H 63.37200000 51.91800000 46.15600000
C 61.72400000 53.17100000 46.75300000
C 61.39400000 53.85900000 45.49900000
C 60.37600000 54.68600000 45.75500000
C 59.67200000 55.60900000 44.79700000
H 59.85500000 56.65700000 45.04600000
H 58.58900000 55.45200000 44.81100000
H 60.01200000 55.45500000 43.77400000
C 61.88100000 53.84300000 44.15700000
C 62.91500000 53.02100000 43.83900000
H 63.88900000 53.36300000 43.53900000
H 62.78600000 51.94400000 43.87900000
H 61.42900000 54.47800000 43.40800000
N 60.84800000 53.62200000 47.70400000
C 60.02800000 54.53200000 47.13400000
C 59.00200000 55.20500000 47.74800000
H 58.49200000 55.95700000 47.16100000
C 58.56100000 55.11000000 49.06000000
C 57.41800000 55.92700000 49.62600000
C 56.14700000 55.64300000 48.79000000
H 55.65800000 56.56400000 48.46800000
H 55.42800000 55.05400000 49.36500000
H 56.42200000 55.07500000 47.89900000
H 57.74400000 56.96000000 49.50500000
C 57.28000000 55.46700000 51.08300000
H 56.41800000 54.82500000 51.25500000
C 57.27200000 56.65700000 52.05200000
H 58.19000000 57.22100000 51.86200000
H 57.31000000 56.38900000 53.10800000
C 56.08300000 57.62500000 51.87100000
H 55.74200000 58.00200000 52.83600000
H 55.23500000 57.16100000 51.36700000
C 56.43000000 58.80300000 50.95200000
O 57.61500000 59.16400000 50.85500000
O 55.45500000 59.59200000 50.31400000
C 55.09100000 59.27800000 48.91300000
H 54.13900000 59.79400000 48.77500000
H 54.93400000 58.20200000 48.88100000
C 56.12600000 59.75100000 48.00900000
H 56.88200000 60.36300000 48.50100000
C 56.29000000 59.54400000 46.64600000
C 55.29300000 58.73200000 45.80700000
H 54.61200000 59.35400000 45.23400000
H 54.69400000 58.10900000 46.47800000
H 55.82700000 58.05700000 45.12800000
C 57.44900000 60.15100000 45.83800000
H 58.14600000 60.59700000 46.55100000
H 57.06200000 60.97600000 45.23300000
C 58.20400000 59.14800000 44.94000000
H 57.50500000 58.45200000 44.46700000
H 58.88600000 58.54200000 45.54400000
C 58.99000000 59.93400000 43.90300000
H 59.61200000 60.64900000 44.45400000
H 58.27500000 60.54300000 43.33800000
C 59.87600000 59.13600000 42.90900000
C 59.99800000 59.84900000 41.55900000
H 59.98800000 60.93100000 41.67000000
H 59.13500000 59.60200000 40.92600000
H 60.88000000 59.55900000 40.99000000
H 59.42600000 58.15000000 42.76100000
C 61.26200000 59.00400000 43.50400000
H 61.44000000 57.95000000 43.69600000
H 61.25700000 59.50900000 44.47200000
C 62.42300000 59.53900000 42.68100000
H 62.33800000 60.60600000 42.48200000
H 62.57100000 59.02400000 41.73100000
C 63.65800000 59.31900000 43.55800000
H 63.33300000 58.95500000 44.54300000
H 64.09500000 60.30500000 43.75400000
C 64.74600000 58.40800000 43.02100000
C 64.80100000 58.45300000 41.49200000
H 64.81400000 59.48300000 41.13000000
H 63.94700000 57.94800000 41.04000000
H 65.68900000 57.99000000 41.08800000
H 65.71600000 58.76800000 43.38900000
C 64.54100000 57.00400000 43.59300000
H 63.87400000 56.44100000 42.93700000
H 64.02200000 57.06000000 44.55800000
C 65.79100000 56.16200000 43.80600000
H 65.58600000 55.11700000 43.53800000
H 66.00000000 56.14500000 44.87900000
C 67.04000000 56.63700000 43.07000000
H 67.29000000 57.65100000 43.41500000
H 66.85300000 56.72100000 42.00500000
C 68.29300000 55.74200000 43.26900000
C 68.01700000 54.52600000 44.13500000
H 67.69700000 54.82800000 45.13800000
H 68.90400000 53.89400000 44.24900000
H 67.22200000 53.91100000 43.70500000
H 69.02600000 56.38100000 43.78200000
C 68.86900000 55.30600000 41.92300000
H 69.12800000 56.18300000 41.31900000
H 68.14500000 54.71700000 41.35100000
H 69.76700000 54.69600000 42.02400000
Mg 60.57500000 52.91400000 49.65000000
N 70.19300000 42.60800000 34.83100000
C 69.08000000 43.35900000 34.44000000
C 69.08400000 44.20000000 33.30100000
C 67.99000000 45.10400000 32.71200000
C 68.60200000 45.75200000 31.45600000
C 69.92800000 45.19400000 31.27000000
C 71.03800000 45.14200000 30.46800000
C 71.28900000 45.84700000 29.14400000
H 71.26500000 46.93200000 29.27200000
H 70.52800000 45.57500000 28.40800000
H 72.26600000 45.55700000 28.76200000
O 67.94100000 46.54200000 30.76100000
C 67.52600000 46.18900000 33.66200000
O 68.34600000 46.81400000 34.41000000
O 66.15100000 46.52000000 33.62300000
C 65.65500000 47.54400000 34.48200000
H 65.93700000 48.47300000 33.99300000
H 66.11900000 47.46000000 35.46700000
H 64.57200000 47.46700000 34.58700000
H 67.13900000 44.48400000 32.42500000
C 70.15500000 44.32600000 32.40500000
N 71.38700000 43.76500000 32.33100000
C 71.94900000 44.23800000 31.15500000
C 73.22400000 43.85200000 30.73300000
H 73.62200000 44.34200000 29.86300000
C 74.05300000 42.93200000 31.41300000
C 75.33800000 42.51400000 30.95000000
C 75.81500000 41.59400000 31.85500000
C 77.16100000 40.81400000 31.80900000
O 77.40700000 39.99300000 32.70000000
H 77.87400000 40.99700000 30.99300000
C 75.99300000 43.04700000 29.66200000
C 75.47200000 42.25200000 28.49200000
H 75.10800000 42.87000000 27.67500000
H 74.66200000 41.58600000 28.79400000
H 76.26500000 41.62800000 28.06600000
H 77.08100000 42.97300000 29.74100000
H 75.74900000 44.10200000 29.54600000
N 73.77800000 42.30100000 32.61600000
C 74.83400000 41.45900000 32.89700000
C 74.95000000 40.60300000 34.00400000
H 75.88900000 40.08900000 34.07200000
C 73.98200000 40.43100000 35.01400000
C 74.08100000 39.54900000 36.17800000
C 72.93000000 39.68800000 36.88500000
C 72.52400000 38.99700000 38.16100000
H 72.27500000 39.71800000 38.94300000
H 73.32600000 38.36000000 38.54500000
H 71.64800000 38.36700000 38.01100000
C 75.06800000 38.63200000 36.67800000
C 76.23400000 38.43500000 36.00200000
H 76.86300000 39.22700000 35.63700000
H 76.58200000 37.42700000 35.80000000
H 74.86700000 38.10300000 37.59900000
N 72.76600000 41.06300000 35.06300000
C 72.09900000 40.63400000 36.18600000
C 70.82400000 41.00700000 36.59900000
H 70.42900000 40.51100000 37.47600000
C 69.92300000 41.88400000 35.97800000
C 68.50100000 42.16300000 36.43400000
C 68.51300000 42.88900000 37.79400000
H 68.51200000 43.97400000 37.67600000
H 69.39400000 42.60700000 38.37600000
H 67.62200000 42.60800000 38.36000000
H 68.00000000 41.19800000 36.51000000
C 67.92000000 43.09900000 35.37800000
H 67.47600000 44.00100000 35.79700000
C 66.85700000 42.24300000 34.69300000
H 65.97900000 42.88200000 34.56000000
H 66.50300000 41.37600000 35.25000000
C 67.28300000 41.74600000 33.30600000
H 68.30600000 41.36600000 33.33000000
H 67.23000000 42.53700000 32.55800000
C 66.35200000 40.67500000 32.74400000
O 65.14100000 40.70900000 33.00600000
O 66.79500000 39.77200000 31.80400000
C 65.80800000 38.97300000 31.10400000
H 65.82400000 39.37800000 30.09000000
H 64.80900000 39.07000000 31.52300000
C 66.34000000 37.66200000 31.18200000
H 67.32700000 37.60000000 30.72500000
C 65.84500000 36.51300000 31.71100000
C 64.44100000 36.41900000 32.33700000
H 63.99600000 37.39000000 32.53500000
H 64.51500000 35.88400000 33.28800000
H 63.77300000 35.84000000 31.69000000
C 66.71800000 35.22800000 31.71300000
H 66.17200000 34.46200000 31.15900000
H 66.91000000 34.80800000 32.70500000
C 68.06200000 35.52800000 30.99500000
H 67.95900000 36.38900000 30.32800000
H 68.28900000 34.66700000 30.35900000
C 69.17400000 35.73600000 31.99400000
H 69.53000000 36.76400000 31.86000000
H 70.03400000 35.09600000 31.76700000
C 68.75400000 35.52100000 33.48300000
C 69.85900000 34.93300000 34.36000000
H 70.45600000 35.70900000 34.83400000
H 70.55500000 34.35000000 33.74300000
H 69.49200000 34.25100000 35.12500000
H 67.96100000 34.77900000 33.35000000
C 68.22700000 36.72700000 34.12300000
H 67.16500000 36.57600000 34.28900000
H 68.32600000 37.57100000 33.43800000
C 68.86700000 37.10000000 35.45200000
H 69.90800000 37.40200000 35.34500000
H 68.81200000 36.32300000 36.21600000
C 68.07500000 38.30700000 35.92600000
H 67.34600000 38.57900000 35.15000000
H 68.75800000 39.16200000 35.98100000
C 67.34200000 38.16900000 37.29600000
C 66.56700000 36.86400000 37.37200000
H 65.49600000 37.04900000 37.47700000
H 66.88600000 36.25100000 38.21400000
H 66.67300000 36.25800000 36.48400000
H 68.10100000 38.14000000 38.08900000
C 66.43500000 39.40700000 37.57400000
H 66.23200000 39.92400000 36.63400000
H 66.87800000 40.16400000 38.23300000
C 65.09200000 39.01600000 38.18200000
H 65.19100000 38.81200000 39.25600000
H 65.07400000 38.03200000 37.70600000
C 63.73000000 39.72800000 37.91500000
H 63.19100000 39.83100000 38.86900000
H 63.20700000 38.95800000 37.35800000
C 63.58700000 41.07000000 37.13600000
C 62.85100000 40.74200000 35.85500000
H 62.55200000 41.65700000 35.33400000
H 61.94300000 40.15900000 36.04200000
H 63.48500000 40.16700000 35.17600000
H 62.99000000 41.79200000 37.71100000
C 64.89200000 41.69900000 36.77200000
H 64.80700000 42.79100000 36.79600000
H 65.20200000 41.41800000 35.76100000
H 65.70200000 41.41400000 37.44400000
Mg 72.05300000 42.58300000 33.80300000
N 72.55200000 53.26900000 37.29600000
C 72.28600000 54.03300000 36.14500000
C 70.96700000 54.26000000 35.64900000
C 70.45100000 55.06600000 34.42300000
C 68.92400000 54.90200000 34.45200000
C 68.57900000 54.19500000 35.67200000
C 67.56400000 53.78100000 36.48000000
C 66.05900000 54.02100000 36.30400000
H 65.83800000 55.09100000 36.27800000
H 65.49500000 53.57800000 37.12900000
H 65.72900000 53.56800000 35.37000000
O 68.20500000 55.38600000 33.59400000
C 71.05200000 54.58500000 33.11200000
O 71.59800000 53.45400000 33.02700000
O 71.07800000 55.47900000 32.01800000
C 71.69200000 55.06300000 30.78000000
H 71.94400000 55.99100000 30.27300000
H 70.98400000 54.47300000 30.19400000
H 72.58400000 54.46600000 30.97400000
H 70.70800000 56.11500000 34.57700000
C 69.81300000 53.80100000 36.28400000
N 69.58000000 53.09900000 37.41800000
C 68.21700000 53.09000000 37.57300000
C 67.60000000 52.48100000 38.66900000
H 66.52500000 52.45600000 38.65300000
C 68.26100000 51.84300000 39.74100000
C 67.60800000 51.25700000 40.86100000
C 68.57900000 50.76700000 41.71300000
C 68.33900000 50.04500000 43.07600000
O 69.29400000 49.65300000 43.75300000
H 68.49600000 50.55400000 42.11500000
C 66.08200000 51.21700000 41.02900000
C 65.72100000 52.10200000 42.20000000
H 65.78900000 53.16400000 41.97800000
H 66.35800000 51.89900000 43.06200000
H 64.68600000 51.92700000 42.51100000
H 65.75300000 50.18700000 41.19200000
H 65.59800000 51.57000000 40.12000000
N 69.62600000 51.68000000 39.89000000
C 69.85400000 51.06400000 41.11500000
C 71.11200000 50.81600000 41.69400000
H 71.07500000 50.28900000 42.62800000
C 72.36300000 51.18500000 41.14400000
C 73.67800000 50.98800000 41.75500000
C 74.60100000 51.44500000 40.87700000
C 76.09200000 51.45500000 41.03800000
H 76.48200000 52.47500000 41.08000000
H 76.58900000 50.94700000 40.20600000
H 76.39600000 50.95400000 41.95600000
C 74.14800000 50.46200000 43.00400000
C 73.26600000 50.02600000 43.93900000
H 72.67700000 50.67300000 44.56300000
H 73.11900000 48.96200000 44.09400000
H 75.21300000 50.41900000 43.18600000
N 72.55300000 51.81100000 39.92600000
C 73.89500000 51.97400000 39.73100000
C 74.49400000 52.57600000 38.64500000
H 75.57300000 52.65400000 38.67100000
C 73.90200000 53.19600000 37.54800000
C 74.64800000 53.92500000 36.47600000
C 75.43100000 52.87800000 35.67500000
H 76.12200000 53.34000000 34.96800000
H 74.75100000 52.22900000 35.11700000
H 76.01100000 52.25900000 36.36300000
H 75.32200000 54.63600000 36.95400000
C 73.57800000 54.56200000 35.58200000
H 73.71100000 54.34100000 34.52400000
C 73.72300000 56.09200000 35.84800000
H 73.69100000 56.58400000 34.87100000
H 74.68200000 56.37300000 36.28300000
C 72.61200000 56.73100000 36.73300000
H 72.18900000 55.99200000 37.41500000
H 71.81500000 57.09100000 36.08200000
C 73.01800000 58.00600000 37.53100000
O 73.82300000 58.82600000 37.02800000
O 72.40600000 58.32300000 38.76800000
C 72.17000000 59.72000000 39.15900000
H 72.29100000 60.27100000 38.22400000
H 72.95600000 60.00200000 39.85600000
C 70.82100000 59.82700000 39.71100000
H 70.05600000 59.78100000 38.93600000
C 70.37100000 59.97200000 41.01400000
C 71.32500000 60.04800000 42.21300000
H 71.56000000 61.06600000 42.50800000
H 72.26300000 59.55200000 41.94900000
H 70.90400000 59.51000000 43.07000000
C 68.87800000 60.08400000 41.39300000
H 68.81700000 60.68000000 42.30600000
H 68.46600000 59.10200000 41.64200000
C 68.02400000 60.75100000 40.28100000
H 68.09800000 60.18600000 39.34700000
H 68.48300000 61.72600000 40.09200000
C 66.57300000 60.93500000 40.70600000
H 66.58200000 61.59100000 41.58400000
H 66.12200000 59.99600000 41.04600000
C 65.68300000 61.55600000 39.61000000
C 66.05700000 63.00000000 39.28200000
H 65.43800000 63.71200000 39.82500000
H 65.88300000 63.19800000 38.21600000
H 67.10600000 63.23100000 39.46300000
H 65.93100000 60.91400000 38.76000000
C 64.21300000 61.46600000 39.93000000
H 64.11800000 61.12400000 40.95600000
H 63.72800000 60.71900000 39.29800000
C 63.46300000 62.77500000 39.79700000
H 63.54900000 63.20700000 38.80100000
H 63.80700000 63.51400000 40.52200000
C 61.98600000 62.48200000 40.05800000
H 61.76800000 62.67600000 41.11800000
H 61.80400000 61.40900000 39.92700000
C 60.98700000 63.25700000 39.18400000
C 61.39600000 64.72100000 38.99900000
H 60.61300000 65.39500000 39.35300000
H 61.59600000 64.95800000 37.95400000
H 62.28300000 64.98500000 39.55600000
H 61.01200000 62.78800000 38.19200000
C 59.55600000 63.09300000 39.72700000
H 59.04300000 62.31200000 39.16200000
H 58.96000000 64.00100000 39.57500000
C 59.45400000 62.73300000 41.20300000
H 60.04600000 63.43900000 41.80000000
H 59.95900000 61.77000000 41.31800000
C 58.05300000 62.62500000 41.79100000
H 57.98200000 63.29300000 42.66200000
H 57.89500000 61.62100000 42.17100000
C 56.89600000 62.96200000 40.84200000
C 55.56900000 62.77300000 41.54800000
H 55.11600000 63.74000000 41.78900000
H 55.67900000 62.21900000 42.48600000
H 54.86400000 62.22600000 40.91700000
H 56.92400000 62.30400000 39.96200000
C 57.01100000 64.40800000 40.38300000
H 56.80200000 65.08900000 41.21600000
H 56.29200000 64.63300000 39.59000000
H 58.00000000 64.65200000 39.99500000
Mg 71.08800000 52.28100000 38.49000000
N 65.67200000 43.30700000 46.51200000
C 66.06300000 42.01400000 46.89400000
C 65.59800000 41.35500000 48.02800000
C 65.86700000 39.92000000 48.55300000
C 65.08100000 39.82600000 49.88300000
C 64.34300000 41.08300000 50.02800000
C 63.45400000 41.79000000 50.78000000
C 62.73500000 41.35000000 52.06800000
H 62.41200000 42.21900000 52.64700000
H 63.39700000 40.75000000 52.69800000
H 61.86300000 40.75300000 51.80700000
O 65.13000000 38.80700000 50.60300000
C 67.34300000 39.63100000 48.77000000
O 68.18700000 40.58200000 48.89500000
O 67.75200000 38.26900000 48.78800000
C 69.12500000 37.94600000 49.02400000
H 69.62300000 38.90800000 49.11000000
H 69.52100000 37.37100000 48.18500000
H 69.23200000 37.36500000 49.94100000
H 65.45800000 39.20600000 47.83700000
C 64.71800000 41.91800000 48.92100000
N 64.10400000 43.11700000 48.96500000
C 63.31400000 43.07600000 50.09000000
C 62.51100000 44.14600000 50.48100000
H 61.99600000 44.05500000 51.42000000
C 62.36200000 45.34700000 49.75900000
C 61.46100000 46.40000000 50.13300000
C 61.53700000 47.36900000 49.17500000
C 60.68800000 48.68600000 49.17500000
O 59.87400000 48.90500000 50.11000000
H 60.81600000 49.40500000 48.35400000
C 60.54900000 46.36700000 51.37800000
C 61.31900000 46.79900000 52.60200000
H 61.38800000 47.87800000 52.71200000
H 62.33300000 46.39800000 52.59500000
H 60.83200000 46.43600000 53.51300000
H 60.13000000 45.36600000 51.50500000
H 59.71700000 47.04400000 51.19100000
N 63.02100000 45.69300000 48.57900000
C 62.51900000 46.92900000 48.18400000
C 62.87500000 47.62500000 47.00800000
H 62.40500000 48.58300000 46.89900000
C 63.79000000 47.17900000 46.02800000
C 64.14600000 47.88400000 44.79500000
C 65.06900000 47.09700000 44.14000000
C 65.79900000 47.32500000 42.83300000
H 65.91700000 48.39100000 42.62300000
H 65.26100000 46.88100000 41.99000000
H 66.79600000 46.88700000 42.85300000
C 63.69000000 49.14300000 44.22700000
C 64.07300000 49.63100000 43.01200000
H 64.14700000 50.67700000 42.77600000
H 64.32700000 48.94900000 42.20700000
H 63.00000000 49.69300000 44.85100000
N 64.47500000 45.98600000 46.05900000
C 65.25400000 45.90700000 44.94100000
C 66.08300000 44.85100000 44.62200000
H 66.60200000 44.90800000 43.67400000
C 66.28600000 43.65000000 45.32000000
C 67.19600000 42.51000000 44.86400000
C 68.67100000 42.97700000 44.93200000
H 68.75300000 44.06500000 44.93600000
H 69.23900000 42.59200000 44.08100000
H 69.12600000 42.59900000 45.85000000
H 66.92500000 42.21500000 43.85000000
C 67.00200000 41.42900000 45.90900000
H 67.92300000 41.15100000 46.42000000
C 66.34800000 40.21500000 45.28900000
H 65.42300000 40.56300000 44.82100000
H 66.03800000 39.47800000 46.02900000
C 67.15300000 39.47400000 44.22500000
H 67.93600000 38.86900000 44.68500000
H 67.60700000 40.08200000 43.44300000
C 66.19600000 38.56900000 43.44800000
O 66.59900000 37.96100000 42.43700000
O 64.86100000 38.40800000 43.82600000
C 64.04800000 39.60700000 44.05600000
H 64.74200000 40.42800000 43.86000000
H 63.74100000 39.62800000 45.09900000
C 62.95300000 39.56400000 43.12400000
H 62.58600000 40.54200000 42.81300000
C 62.32000000 38.47600000 42.58700000
C 61.15100000 38.62000000 41.59200000
H 60.89800000 39.65400000 41.37700000
H 60.26400000 38.14100000 42.01900000
H 61.38100000 38.10100000 40.65500000
C 62.71100000 37.02500000 42.91900000
H 63.54200000 37.06400000 43.62600000
H 63.10600000 36.56300000 42.00900000
C 61.58200000 36.15700000 43.50200000
H 60.78600000 36.78600000 43.91300000
H 61.95500000 35.54700000 44.32900000
C 61.06400000 35.26400000 42.39600000
H 60.69300000 35.92500000 41.60400000
H 60.18500000 34.71800000 42.75700000
C 62.07000000 34.26400000 41.80000000
C 63.19500000 35.04800000 41.13300000
H 63.04700000 36.12200000 41.22000000
H 63.21400000 34.83100000 40.05600000
H 64.18500000 34.79400000 41.50800000
H 61.56500000 33.64400000 41.05300000
C 62.68700000 33.39800000 42.88100000
H 63.11500000 34.05900000 43.62900000
H 63.50500000 32.79500000 42.48100000
C 61.69500000 32.47600000 43.57300000
H 60.92200000 33.02200000 44.11300000
H 62.19200000 31.80300000 44.27400000
C 61.01200000 31.64000000 42.49000000
H 60.55200000 32.31800000 41.75800000
H 60.16900000 31.12900000 42.96800000
C 61.84500000 30.61200000 41.76200000
C 62.89000000 31.26700000 40.84900000
H 62.83000000 32.35600000 40.90200000
H 62.76000000 30.97300000 39.80800000
H 63.90400000 31.01700000 41.12200000
H 61.16000000 30.04900000 41.11500000
C 62.41800000 29.61500000 42.79300000
H 62.87500000 30.17000000 43.61500000
H 63.23800000 29.05400000 42.32900000
C 61.46000000 28.58900000 43.40500000
H 60.64400000 29.10500000 43.92700000
H 62.01900000 28.07300000 44.19000000
C 60.87600000 27.55200000 42.45900000
H 60.36700000 28.07200000 41.63400000
H 60.11900000 26.94300000 42.94200000
C 61.93100000 26.60600000 41.84600000
C 63.07200000 27.35300000 41.18200000
H 62.92800000 28.43500000 41.26500000
H 63.15400000 27.11400000 40.11600000
H 64.02700000 27.10800000 41.65400000
H 61.43100000 25.98400000 41.09000000
C 62.50300000 25.70900000 42.92400000
H 62.93100000 26.31200000 43.73200000
H 63.30200000 25.07300000 42.53200000
H 61.75700000 25.04600000 43.36400000
Mg 64.50800000 44.53600000 47.59100000
N 64.15500000 33.23600000 56.11600000
C 63.91300000 32.29100000 55.09500000
C 64.25100000 32.51200000 53.73300000
C 64.12500000 31.60500000 52.48500000
C 64.63900000 32.45700000 51.30700000
C 65.07200000 33.73300000 51.84100000
C 65.61400000 34.94300000 51.53700000
C 66.06000000 35.44600000 50.15100000
H 66.07000000 36.53900000 50.12000000
H 65.38100000 35.09100000 49.37100000
H 67.06200000 35.07600000 49.93900000
O 64.66100000 32.02400000 50.14500000
C 62.71100000 31.08900000 52.21000000
O 62.44500000 29.84400000 52.34200000
O 61.72100000 32.00900000 51.75600000
C 60.41800000 31.52100000 51.43000000
H 59.81900000 32.41600000 51.28000000
H 60.02900000 30.92000000 52.25500000
H 60.45000000 30.91200000 50.52500000
H 64.79600000 30.75900000 52.64300000
C 64.82200000 33.69700000 53.25200000
N 65.20700000 34.85300000 53.84200000
C 65.68900000 35.64700000 52.81700000
C 66.18300000 36.93600000 53.04500000
H 66.48900000 37.50700000 52.18700000
C 66.25500000 37.55300000 54.30900000
C 66.73600000 38.88000000 54.51500000
C 66.67800000 39.14800000 55.86000000
C 67.06900000 40.48800000 56.54300000
O 66.95900000 40.60500000 57.76400000
H 67.44000000 41.31700000 55.92500000
C 67.22400000 39.79700000 53.38200000
C 68.68900000 39.50800000 53.12700000
H 69.29600000 40.40400000 53.02100000
H 68.82400000 38.90500000 52.22800000
H 69.12300000 38.94900000 53.96200000
H 67.06700000 40.84300000 53.65700000
H 66.63500000 39.60800000 52.48600000
N 65.90400000 36.99700000 55.54000000
C 66.15100000 37.96200000 56.52400000
C 65.94400000 37.80400000 57.92500000
H 66.22700000 38.65400000 58.51500000
C 65.37200000 36.66400000 58.56700000
C 65.13800000 36.45800000 60.01700000
C 64.54000000 35.24700000 60.14700000
C 64.08400000 34.58300000 61.41800000
H 63.81200000 35.32000000 62.17800000
H 64.86700000 33.94800000 61.84200000
H 63.21000000 33.95600000 61.24800000
C 65.37700000 37.19900000 61.23800000
C 65.98200000 38.42000000 61.23200000
H 65.45400000 39.35700000 61.23700000
H 67.06500000 38.49100000 61.22100000
H 65.05600000 36.74600000 62.16500000
N 64.91800000 35.53400000 57.90200000
C 64.41100000 34.66400000 58.82900000
C 63.85300000 33.42800000 58.56800000
H 63.52400000 32.85400000 59.42400000
C 63.72700000 32.76000000 57.34500000
C 63.11900000 31.38200000 57.17800000
C 61.63300000 31.46200000 57.58600000
H 61.29200000 32.49400000 57.68000000
H 61.46500000 30.95600000 58.54000000
H 61.02400000 30.97100000 56.82400000
H 63.67100000 30.71300000 57.83900000
C 63.26100000 31.06400000 55.68000000
H 62.30600000 30.98100000 55.16300000
C 64.08900000 29.78700000 55.49700000
H 65.11100000 30.10600000 55.27100000
H 63.74000000 29.27600000 54.60000000
C 64.16800000 28.72900000 56.62400000
H 64.23600000 29.21000000 57.60100000
H 65.05300000 28.10800000 56.48700000
C 63.03000000 27.71200000 56.63300000
O 61.85100000 28.11200000 56.64300000
O 63.28200000 26.34200000 56.63100000
C 64.67600000 25.88500000 56.62000000
H 65.24900000 26.81400000 56.61500000
H 64.85800000 25.33600000 55.69900000
C 64.87800000 25.10700000 57.81400000
H 65.03100000 25.69700000 58.71700000
C 64.90300000 23.74700000 57.96300000
C 65.13500000 23.08000000 59.33400000
H 65.27100000 23.79500000 60.13900000
H 66.03700000 22.46400000 59.27700000
H 64.30100000 22.41200000 59.57900000
C 64.70500000 22.76700000 56.79300000
H 64.55200000 23.36300000 55.89100000
H 63.77100000 22.22200000 56.96000000
C 65.85900000 21.77500000 56.56400000
H 66.79500000 22.30900000 56.37800000
H 65.66800000 21.16300000 55.67700000
C 65.96200000 20.89100000 57.78700000
H 66.03400000 21.55900000 58.65400000
H 66.91200000 20.34500000 57.75800000
C 64.81200000 19.89200000 58.00500000
C 63.52700000 20.67700000 58.24900000
H 63.69700000 21.75100000 58.21700000
H 63.14200000 20.46100000 59.25400000
H 62.72400000 20.42400000 57.55900000
H 65.03100000 19.27200000 58.88000000
C 64.59900000 19.02600000 56.77900000
H 64.45200000 19.68700000 55.93000000
H 63.69400000 18.42300000 56.87600000
C 65.76800000 18.10300000 56.46500000
H 66.67800000 18.65000000 56.22100000
H 65.53900000 17.43100000 55.63800000
C 66.04100000 17.26800000 57.71700000
H 66.22500000 17.94600000 58.56200000
H 66.99600000 16.75700000 57.55300000
C 65.01000000 16.24000000 58.11700000
C 63.71700000 16.89500000 58.62000000
H 63.79200000 17.98400000 58.59100000
H 63.48400000 16.60100000 59.64400000
H 62.85600000 16.64500000 58.01800000
H 65.43400000 15.67700000 58.95900000
C 64.82200000 15.24300000 56.95300000
H 64.67300000 15.79700000 56.02400000
H 63.89300000 14.68200000 57.11000000
C 65.93100000 14.21600000 56.70400000
H 66.87600000 14.73300000 56.49100000
H 65.67300000 13.70100000 55.77500000
C 66.15800000 13.18000000 57.79200000
H 66.35700000 13.70000000 58.74000000
H 67.03500000 12.57100000 57.59500000
C 64.95800000 12.23400000 58.01000000
C 63.65900000 12.98100000 58.24500000
H 63.82200000 14.06300000 58.21600000
H 63.21900000 12.74200000 59.22000000
H 62.92100000 12.73600000 57.47700000
H 65.17100000 11.61100000 58.89000000
C 64.78700000 11.33700000 56.80100000
H 64.65900000 11.94000000 55.89500000
H 63.90200000 10.70100000 56.89800000
H 65.63800000 10.67400000 56.64100000
Mg 65.13400000 35.03300000 55.85600000
Hi Colton: we currently have automated fragmentation of .xyz files using a guess.txt parser, in which the number of atoms per molecular fragment (along with its charge and spinmult) are specified. One really interesting potential application of the tccloud client would be to bypass guess.txt entirely by intuiting (based on bond lengths) the individual fragments (that is, molecules that are covalently decoupled from each other). Executing a fragmentation-driver after intuiting a multi-.xyz file would be really useful. --Elliot
Colton Hicks 4:39 PM Got it. So input is an .xyz file, the algorithm determines which groups of atoms belong to "fragments" (bonded atoms), and then returns some molecular representation with all the fragments clearly specified. Is this correct? New
elliot_taffet 4:41 PM Right—the idea is to automate the recognition of how many molecules are in the .xyz file. Then, perhaps an automated fragmentation-engine could set up independent calculations on the molecules using the specified level of theory. Subsequent excitonics that couple those independent calculations would be really interesting. I work on the ab initio exciton model, which is why I asked!
guess.txt
LHCII_14_chromophore_monomer.xyz