%chk=mmp2_partial_TS_01.chk %mem=3000MB %nprocshared=4 #p opt=modredundant oniom(pm3:amber=hardfirst) nosymm geom=connectivity iop(2/15=3) test MMP2 reduced model for TS -2 1 1 1 1 1 N-N3-0.096600 -1 41.50700000 23.20200000 52.27500000 L H-H-0.216500 -1 40.56000000 22.84100000 52.24900000 L H-H-0.216500 -1 41.68700000 23.65300000 51.38400000 L H-H-0.216500 -1 41.55900000 23.90200000 53.00600000 L C-CT--0.001500 -1 42.49000000 22.11500000 52.51100000 L H-HP-0.118000 -1 42.37700000 21.79300000 53.54600000 L C-CT-0.021200 -1 42.20700000 20.89700000 51.60500000 L H-HC-0.028300 -1 42.87500000 20.08700000 51.89700000 L H-HC-0.028300 -1 41.18600000 20.56200000 51.79000000 L C-CT--0.004800 -1 42.38400000 21.15100000 50.09600000 L H-HC-0.012100 -1 41.67600000 21.90600000 49.76200000 L H-HC-0.012100 -1 43.39200000 21.52000000 49.91600000 L C-CT--0.060800 -1 42.18000000 19.88600000 49.24900000 L H-HC-0.063300 -1 42.58400000 20.06500000 48.25000000 L H-HC-0.063300 -1 42.73400000 19.06400000 49.69800000 L C-CT--0.018100 -1 40.69800000 19.51500000 49.12100000 L H-HP-0.117100 -1 40.24800000 19.46200000 50.11600000 L H-HP-0.117100 -1 40.19000000 20.30900000 48.56500000 L N-N3--0.376400 -1 40.51800000 18.22000000 48.42600000 L H-H-0.338200 -1 40.88300000 17.44700000 48.97900000 L H-H-0.338200 -1 39.53400000 18.04300000 48.24600000 L H-H-0.338200 -1 41.00800000 18.20100000 47.53000000 L C-C-0.721400 -1 43.92100000 22.64800000 52.36200000 L O-O--0.601300 -1 44.09000000 23.60700000 51.61200000 L N-N--0.088116 -1 44.93600000 22.07600000 53.04300000 L C-CT--0.011906 -1 44.82600000 20.97300000 53.99100000 L H-H1-0.043951 -1 44.42300000 20.07500000 53.52400000 L H-H1-0.043950 -1 44.19800000 21.27800000 54.83100000 L C-CT-0.013059 -1 46.24700000 20.70700000 54.48900000 L H-HC-0.019574 -1 46.75000000 20.01000000 53.81900000 L H-HC-0.019574 -1 46.25400000 20.33300000 55.51300000 L C-CT--0.003351 -1 46.91000000 22.07600000 54.37900000 L H-HC-0.019352 -1 47.99600000 21.99800000 54.30500000 L H-HC-0.019352 -1 46.63400000 22.68200000 55.24400000 L C-CT--0.034577 -1 46.27500000 22.67000000 53.11800000 L H-H1-0.059977 -1 46.18800000 23.74900000 53.25100000 L C-C-0.333720 -1 47.15500000 22.43200000 51.88300000 L O-O--0.434559 -1 48.16200000 23.11600000 51.73600000 L N-N--0.435875 -1 46.79700000 21.50300000 50.98700000 L H-H-0.251302 -1 45.96900000 20.94900000 51.15000000 L C-CT--0.038773 -1 47.51900000 21.25200000 49.72900000 L H-H1-0.129478 -1 48.07200000 22.15000000 49.45100000 L C-CT--0.108273 -1 48.51800000 20.08200000 49.89200000 L H-HC-0.045214 -1 47.95700000 19.15400000 50.01900000 L H-HC-0.045214 -1 49.10500000 20.00000000 48.97600000 L C-CT-0.033341 -1 49.48000000 20.23400000 51.08300000 L H-HC-0.010208 -1 49.97300000 21.20400000 51.02200000 L H-HC-0.010208 -1 48.89800000 20.19000000 52.00400000 L C-CT--0.047841 -1 50.55700000 19.13800000 51.13100000 L H-HC-0.070715 -1 50.14300000 18.19400000 50.77500000 L H-HC-0.070715 -1 51.38600000 19.41900000 50.48000000 L C-CT--0.069974 -1 51.03900000 18.96200000 52.57900000 L H-HP-0.119522 -1 51.41900000 19.91500000 52.95800000 L H-HP-0.119522 -1 50.18300000 18.67900000 53.19800000 L N-N3--0.250358 -1 52.08300000 17.92100000 52.71200000 L H-H-0.294561 -1 52.33700000 17.79000000 53.69000000 L H-H-0.294561 -1 51.76400000 17.01600000 52.37100000 L H-H-0.294561 -1 52.91600000 18.15500000 52.19600000 L C-C-0.725129 -1 46.52500000 20.94100000 48.59800000 L O-O--0.563157 -1 45.47900000 20.33600000 48.84400000 L N-N--0.427579 0 46.83690300 21.32648400 47.35757800 L H-H-0.241716 0 47.70963900 21.81478900 47.21585500 L C-CT--0.020082 0 46.03751400 20.97098800 46.17321500 L H-H1-0.106629 0 45.00184700 21.27085000 46.34343200 L C-CT--0.098364 0 46.56948600 21.74794300 44.95787600 L H-HC-0.065424 0 47.62432500 21.51226800 44.81096100 L H-HC-0.065424 0 46.03097200 21.41706700 44.06838700 L C-C*--0.099797 0 46.41857200 23.23479700 45.05353700 L C-CW--0.174053 0 47.35941800 24.09111600 45.51267300 L H-H4-0.170633 0 48.34978200 23.81352500 45.85061400 L N-NA--0.298433 0 46.84061200 25.37017400 45.52992000 L H-H-0.322375 0 47.30136000 26.18037700 45.94116100 L C-CN-0.141523 0 45.54356500 25.40587800 45.07535600 L C-CA--0.210701 0 44.60683200 26.44066200 44.94595700 L H-HA-0.125512 0 44.88320200 27.44496900 45.22975900 L C-CA--0.133022 0 43.32963400 26.14746700 44.43926300 L H-HA-0.119467 0 42.59931300 26.93454500 44.31170500 L C-CA--0.164054 0 43.01631300 24.82781400 44.06612500 L H-HA-0.119250 0 42.05052100 24.60603400 43.63391600 L C-CA--0.153992 0 43.96276900 23.79656100 44.21735100 L H-HA-0.123084 0 43.71563200 22.79224200 43.91303500 L C-CB-0.089641 0 45.24922900 24.05446000 44.73679100 L C-C-0.584129 0 46.04560900 19.45108200 45.90985300 L O-O--0.494730 0 47.04898300 18.78739700 46.15803300 L N-N--0.558201 -1 44.95700000 18.90400000 45.36600000 L H-H-0.319676 -1 44.18100000 19.53000000 45.15400000 L C-CT-0.007225 -1 44.81400000 17.48000000 44.99900000 L H-H1-0.082375 -1 45.10900000 16.86100000 45.84700000 L C-CT--0.047555 -1 43.33700000 17.17900000 44.68600000 L H-HC--0.014836 -1 43.03300000 17.76500000 43.81600000 L H-HC--0.014836 -1 43.23900000 16.12400000 44.42800000 L C-C-0.745168 -1 42.39400000 17.47600000 45.85600000 L O-O2--0.730385 -1 42.59500000 16.91800000 46.96000000 L O-O2--0.730385 -1 41.44300000 18.27600000 45.67600000 L C-C-0.443199 -1 45.69000000 17.07100000 43.79300000 L O-O--0.501445 -1 45.92200000 15.88400000 43.55000000 L N-N--0.451047 -1 47.71000000 23.80600000 37.85900000 L H-H-0.328831 -1 48.51400000 24.19100000 37.36200000 L C-CT--0.101874 -1 46.75000000 24.78500000 38.40300000 L H-H1-0.174193 -1 45.87300000 24.27800000 38.80900000 L C-CT-0.062238 -1 47.44500000 25.57500000 39.54500000 L H-HC-0.061662 -1 48.31300000 26.06300000 39.10400000 L C-CT--0.129989 -1 46.55000000 26.68200000 40.13100000 L H-HC-0.030227 -1 47.05000000 27.15800000 40.97500000 L H-HC-0.030227 -1 46.35100000 27.45100000 39.38500000 L H-HC-0.030227 -1 45.60700000 26.26000000 40.47500000 L C-CT-0.022230 -1 47.98500000 24.68600000 40.69500000 L H-HC-0.011551 -1 48.70300000 23.97000000 40.29600000 L H-HC-0.011551 -1 48.53600000 25.31800000 41.39200000 L C-CT--0.101251 -1 46.92500000 23.91500000 41.49500000 L H-HC-0.023792 -1 46.33200000 23.28000000 40.84100000 L H-HC-0.023792 -1 47.42400000 23.28600000 42.23300000 L H-HC-0.023792 -1 46.26700000 24.60900000 42.01800000 L C-C-0.569383 -1 46.26100000 25.71200000 37.27600000 L O-O--0.619535 -1 47.01900000 26.01200000 36.34700000 L N-N--0.487560 -1 44.08400000 29.48400000 36.22900000 L H-H-0.263521 -1 44.42300000 29.38200000 35.27700000 L C-CT-0.009614 -1 43.67900000 30.82000000 36.67900000 L H-H1-0.095501 -1 43.03400000 30.68900000 37.54200000 L C-CT--0.051853 -1 44.90300000 31.61600000 37.15800000 L H-HC-0.019145 -1 44.54900000 32.46500000 37.74400000 L H-HC-0.019145 -1 45.48300000 30.99200000 37.83900000 L C-CA-0.112601 -1 45.83100000 32.14600000 36.08000000 L C-CA--0.183461 -1 46.87700000 31.34100000 35.58700000 L H-HA-0.132715 -1 46.98100000 30.32300000 35.93300000 L C-CA--0.181823 -1 47.80900000 31.87300000 34.67500000 L H-HA-0.137303 -1 48.63400000 31.27300000 34.32000000 L C-C-0.206277 -1 47.69800000 33.21600000 34.25600000 L O-OH--0.421233 -1 48.64200000 33.75000000 33.43700000 L H-HO-0.329691 -1 48.54800000 34.71100000 33.34800000 L C-CA--0.181823 -1 46.63100000 34.01500000 34.72600000 L H-HA-0.137303 -1 46.54700000 35.04300000 34.40700000 L C-CA--0.183461 -1 45.70000000 33.47700000 35.63500000 L H-HA-0.132715 -1 44.90500000 34.10000000 36.01700000 L C-C-0.622290 -1 42.84800000 31.58500000 35.64000000 L O-O--0.526607 -1 42.88100000 31.27600000 34.44700000 L N-N--0.451047 -1 40.97100000 35.82900000 34.97700000 L H-H-0.328831 -1 41.07200000 35.63900000 33.98100000 L C-CT--0.101874 -1 40.83900000 37.23300000 35.42500000 L H-H1-0.174193 -1 40.86200000 37.26300000 36.51400000 L C-CT-0.062238 -1 42.01700000 38.10800000 34.91500000 L H-HC-0.061662 -1 41.88600000 38.26900000 33.84300000 L C-CT--0.129989 -1 41.95700000 39.47600000 35.62800000 L H-HC-0.030227 -1 42.75900000 40.12500000 35.28300000 L H-HC-0.030227 -1 41.01900000 39.98300000 35.40700000 L H-HC-0.030227 -1 42.05000000 39.34600000 36.70700000 L C-CT-0.022230 -1 43.40100000 37.44100000 35.13100000 L H-HC-0.011551 -1 43.56400000 37.27600000 36.19500000 L H-HC-0.011551 -1 43.41600000 36.47100000 34.63400000 L C-CT--0.101251 -1 44.59200000 38.23300000 34.57000000 L H-HC-0.023792 -1 45.49300000 37.62100000 34.63300000 L H-HC-0.023792 -1 44.41200000 38.48900000 33.52600000 L H-HC-0.023792 -1 44.75600000 39.14300000 35.14700000 L C-C-0.569383 -1 39.48000000 37.80300000 34.99300000 L O-O--0.619535 -1 39.09200000 37.65700000 33.83500000 L N-N--0.450087 -1 49.08100000 44.48700000 34.36000000 L H-H-0.440048 -1 48.47500000 45.11000000 33.83000000 L C-CT--0.051858 -1 48.49000000 43.72100000 35.47600000 L H-H1--0.026204 -1 49.08100000 43.91600000 36.37300000 L C-CT-0.395217 -1 47.03600000 44.18500000 35.74300000 L H-HC--0.115672 -1 46.51600000 44.23800000 34.79000000 L C-CT--0.090132 -1 46.23100000 43.23600000 36.64600000 L H-HC--0.008985 -1 46.77700000 43.03900000 37.56700000 L H-HC--0.008985 -1 45.26500000 43.67900000 36.89000000 L H-HC--0.008985 -1 46.04600000 42.29700000 36.12500000 L C-CT--0.090132 -1 47.01300000 45.59300000 36.36300000 L H-HC--0.008985 -1 47.49000000 45.58100000 37.34100000 L H-HC--0.008985 -1 47.54100000 46.29700000 35.72400000 L H-HC--0.008985 -1 45.98300000 45.93400000 36.47200000 L C-C-0.447359 -1 48.54100000 42.20900000 35.19100000 L O-O--0.404629 -1 48.95500000 41.43100000 36.04800000 L N-N--0.404773 -1 52.16500000 41.01000000 35.60900000 L H-H-0.294276 -1 51.39700000 41.63000000 35.36700000 L C-CT--0.027733 -1 52.52800000 40.87700000 37.02100000 L H-H1-0.120802 -1 53.60900000 40.98700000 37.12000000 L C-CT--0.229951 -1 51.84200000 42.00200000 37.81300000 L H-HC-0.077428 -1 50.76000000 41.94700000 37.69900000 L H-HC-0.077428 -1 52.07000000 41.90300000 38.87300000 L H-HC-0.077428 -1 52.18400000 42.97500000 37.46100000 L C-C-0.570224 -1 52.15700000 39.49700000 37.59000000 L O-O--0.555129 -1 52.97500000 38.86800000 38.26600000 L N-N--0.371290 0 50.93790600 39.00915800 37.33432600 L H-H-0.234053 0 50.27094300 39.60955500 36.86575400 L C-CT--0.030057 0 50.51427300 37.67398500 37.77249900 L H-H1-0.102448 0 50.67913200 37.61106200 38.84940300 L C-CT--0.098720 0 49.01072500 37.47313800 37.52649800 L H-HC-0.060989 0 48.80625900 37.56046400 36.45880500 L H-HC-0.060989 0 48.74275300 36.45985500 37.83182200 L C-CA-0.021313 0 48.12010500 38.43666800 38.29836500 L C-CA--0.083109 0 48.25870500 38.57086000 39.69577900 L H-HA-0.098466 0 48.98248800 37.98326800 40.24101700 L C-CA--0.156974 0 47.45073600 39.47493900 40.40636300 L H-HA-0.123731 0 47.56251700 39.57775200 41.47632700 L C-CA--0.099824 0 46.48673500 40.24035000 39.73045300 L H-HA-0.114679 0 45.85929300 40.92779800 40.28336800 L C-CA--0.156974 0 46.32951400 40.09541400 38.34144800 L H-HA-0.123731 0 45.57051800 40.66892800 37.82987100 L C-CA--0.083109 0 47.14473700 39.19948400 37.62606400 L H-HA-0.098466 0 47.01246500 39.10336900 36.55893800 L C-C-0.547987 0 51.37894100 36.55892600 37.16139000 L O-O--0.506795 0 51.75765700 35.63621800 37.87525700 L N-N--0.404773 -1 51.77700000 36.66400000 35.88200000 L H-H-0.294276 -1 51.46300000 37.46100000 35.34100000 L C-CT--0.027733 -1 52.70200000 35.71200000 35.25800000 L H-H1-0.120802 -1 52.24300000 34.72100000 35.26500000 L C-CT--0.229951 -1 52.91800000 36.12800000 33.79600000 L H-HC-0.077428 -1 53.57600000 35.40900000 33.30600000 L H-HC-0.077428 -1 51.96300000 36.14400000 33.26900000 L H-HC-0.077428 -1 53.37400000 37.11700000 33.74300000 L C-C-0.570224 -1 54.03000000 35.59100000 36.03500000 L O-O--0.555129 -1 54.48400000 34.48000000 36.31300000 L N-N--0.300879 -1 54.61000000 36.72000000 36.46900000 L H-H-0.233693 -1 54.17900000 37.60200000 36.22600000 L C-CT--0.131381 -1 55.81500000 36.73600000 37.31500000 L H-H1-0.053266 -1 56.61100000 36.20100000 36.79400000 L C-CT-0.036707 -1 56.28600000 38.17900000 37.55500000 L H-HC-0.028012 -1 55.46100000 38.77700000 37.93600000 L H-HC-0.028012 -1 57.07100000 38.17300000 38.31100000 L C-CT-0.012454 -1 56.83400000 38.82200000 36.27400000 L H-HC-0.002964 -1 57.77000000 38.34200000 35.99300000 L H-HC-0.002964 -1 56.12100000 38.67400000 35.46600000 L C-CT-0.126329 -1 57.05500000 40.32900000 36.42600000 L H-H1-0.068148 -1 57.35600000 40.72900000 35.45800000 L H-H1-0.068148 -1 56.11000000 40.79500000 36.71200000 L N-N2--0.464890 -1 58.09500000 40.66000000 37.41100000 L H-H-0.326274 -1 58.68900000 39.89700000 37.73200000 L C-CA-0.565543 -1 58.41800000 41.88700000 37.79800000 L N-N2--0.685774 -1 57.76400000 42.93900000 37.35300000 L H-H-0.391052 -1 57.04500000 42.82100000 36.64800000 L H-H-0.391052 -1 58.06200000 43.87800000 37.59100000 L N-N2--0.685774 -1 59.41500000 42.07000000 38.63300000 L H-H-0.391052 -1 59.97900000 41.28800000 38.95200000 L H-H-0.391052 -1 59.68700000 43.00600000 38.91800000 L C-C-0.730308 -1 55.58300000 36.02400000 38.65400000 L O-O--0.578332 -1 56.37500000 35.16500000 39.04500000 L N-N--0.404773 -1 54.47200000 36.31300000 39.33700000 L H-H-0.294276 -1 53.85000000 37.02400000 38.97000000 L C-CT--0.027733 -1 54.12200000 35.65300000 40.59800000 L H-H1-0.120802 -1 54.94200000 35.80800000 41.30400000 L C-CT--0.229951 -1 52.87600000 36.33800000 41.17000000 L H-HC-0.077428 -1 52.02800000 36.20000000 40.49900000 L H-HC-0.077428 -1 52.63800000 35.91200000 42.14500000 L H-HC-0.077428 -1 53.06200000 37.40600000 41.29500000 L C-C-0.570224 -1 53.96600000 34.12100000 40.45400000 L O-O--0.555129 -1 54.45600000 33.38100000 41.30700000 L N-N--0.371290 -1 53.37800000 33.63000000 39.35400000 L H-H-0.234053 -1 52.94400000 34.27600000 38.70300000 L C-CT--0.030057 -1 53.33200000 32.19500000 39.04400000 L H-H1-0.102448 -1 52.98700000 31.66500000 39.93300000 L C-CT--0.098720 -1 52.33600000 31.93200000 37.90200000 L H-HC-0.060989 -1 52.60800000 32.54700000 37.04200000 L H-HC-0.060989 -1 52.43200000 30.89100000 37.59200000 L C-CA-0.021313 -1 50.87600000 32.16600000 38.25400000 L C-CA--0.083109 -1 50.31000000 31.54100000 39.38300000 L H-HA-0.098466 -1 50.90900000 30.89000000 40.00400000 L C-CA--0.156974 -1 48.96100000 31.75500000 39.71200000 L H-HA-0.123731 -1 48.54400000 31.28900000 40.59100000 L C-CA--0.099824 -1 48.16500000 32.59300000 38.91300000 L H-HA-0.114679 -1 47.13000000 32.76700000 39.17300000 L C-CA--0.156974 -1 48.72400000 33.21500000 37.78400000 L H-HA-0.123731 -1 48.11700000 33.86300000 37.16900000 L C-CA--0.083109 -1 50.07100000 32.99200000 37.44700000 L H-HA-0.098466 -1 50.48600000 33.46700000 36.57000000 L C-C-0.547987 -1 54.71100000 31.60400000 38.70900000 L O-O--0.506795 -1 55.00400000 30.48000000 39.11900000 L N-N--0.387353 -1 55.57900000 32.33900000 38.00400000 L H-H-0.300605 -1 55.25900000 33.22400000 37.62200000 L C-CT-0.037470 -1 56.96600000 31.92600000 37.75100000 L 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49.31300000 50.76700000 50.78900000 L O-OH--0.421233 -1 48.89100000 51.38800000 51.92600000 L H-HO-0.329691 -1 49.52100000 51.29100000 52.65400000 L C-CA--0.181823 -1 50.57500000 50.13300000 50.75200000 L H-HA-0.137303 -1 51.20600000 50.13700000 51.62600000 L C-CA--0.183461 -1 51.00700000 49.48800000 49.57700000 L H-HA-0.132715 -1 51.96800000 48.99600000 49.55900000 L C-C-0.622290 -1 52.03000000 48.78500000 45.05100000 L O-O--0.526607 -1 51.26700000 48.73300000 44.08500000 L N-N--0.541430 -1 53.23000000 48.20100000 45.05000000 L H-H-0.345415 -1 53.79800000 48.28000000 45.88300000 L C-CT-0.118140 -1 53.78000000 47.43600000 43.92700000 L H-H1-0.142177 -1 53.67100000 48.02300000 43.02100000 L C-CT-0.146998 -1 55.28400000 47.21400000 44.13300000 L H-H1-0.040081 -1 55.77200000 48.17100000 44.32100000 L H-H1-0.040081 -1 55.44500000 46.56900000 44.99600000 L O-OH--0.640312 -1 55.85100000 46.62400000 42.98100000 L H-HO-0.446255 -1 56.40300000 47.28400000 42.52200000 L C-C-0.483424 -1 53.03400000 46.10600000 43.73000000 L O-O--0.580829 -1 53.19900000 45.16200000 44.51200000 L N-N--0.355153 -1 52.17400000 46.03500000 42.70500000 L H-H-0.262417 -1 52.05000000 46.86400000 42.12800000 L C-CT--0.101497 -1 51.23900000 44.92000000 42.51800000 L H-H1-0.136951 -1 50.59100000 44.89100000 43.39500000 L C-CT--0.144399 -1 50.36900000 45.19700000 41.27800000 L H-HC-0.052533 -1 49.86500000 46.15700000 41.40800000 L H-HC-0.052533 -1 51.02000000 45.27800000 40.40500000 L C-CT-0.191982 -1 49.30500000 44.11000000 41.00100000 L H-HC-0.000825 -1 49.79900000 43.14700000 40.86300000 L C-CT--0.123036 -1 48.28500000 43.97300000 42.14300000 L H-HC-0.022376 -1 47.52400000 43.23900000 41.87300000 L H-HC-0.022376 -1 48.77400000 43.63000000 43.05400000 L H-HC-0.022376 -1 47.80200000 44.93200000 42.33300000 L C-CT--0.123036 -1 48.58000000 44.44600000 39.69500000 L H-HC-0.022376 -1 47.82800000 43.68400000 39.49100000 L H-HC-0.022376 -1 48.09500000 45.42000000 39.77400000 L H-HC-0.022376 -1 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46.42261900 39.37786000 L C-CA--0.083109 0 55.76006000 44.53183000 39.78548900 L H-HA-0.098466 0 54.87134600 44.78243200 39.22377600 L C-C-0.547987 0 54.48039700 41.77529200 42.79690500 L O-O--0.506795 0 54.81366200 40.60373200 42.95585800 L N-N--0.355153 0 54.75420600 42.73553600 43.68942600 L H-H-0.262417 0 54.42532600 43.67028800 43.48578100 L C-CT--0.101497 0 55.29704300 42.50355000 45.02798600 L H-H1-0.136951 0 56.05270300 41.71933200 44.96386200 L C-CT--0.144399 0 55.95510800 43.81458500 45.52612800 L H-HC-0.052533 0 56.37596400 44.33574700 44.66463800 L H-HC-0.052533 0 55.18612700 44.46150700 45.94344800 L C-CT-0.191982 0 57.08885300 43.70616500 46.56675700 L H-HC-0.000825 0 57.39833900 44.72574800 46.80328000 L C-CT--0.123036 0 56.63425900 43.05828400 47.87443300 L H-HC-0.022376 0 55.74748200 43.56946600 48.24956900 L H-HC-0.022376 0 56.41255000 42.00436000 47.71161400 L H-HC-0.022376 0 57.42606900 43.13939000 48.62030500 L C-CT--0.123036 0 58.31859500 42.97725500 46.00776900 L H-HC-0.022376 0 59.13157900 43.03686900 46.73226100 L H-HC-0.022376 0 58.09162400 41.92745000 45.82227100 L H-HC-0.022376 0 58.64048500 43.44844500 45.07885300 L C-C-0.573471 0 54.17916400 41.96455400 45.93553700 L O-O--0.557847 0 54.28751700 40.83983800 46.41380400 L N-N--0.450087 0 53.09085300 42.72301900 46.11216100 L H-H-0.440048 0 53.08511500 43.62124600 45.62861000 L C-CT--0.051858 0 51.92517300 42.35695400 46.94820000 L H-H1--0.026204 0 52.27479400 42.32057800 47.97858700 L C-CT-0.395217 0 50.80608300 43.42707900 46.87765300 L H-HC--0.115672 0 50.54623200 43.58140100 45.82826100 L C-CT--0.090132 0 49.53313900 43.00803800 47.63571400 L H-HC--0.008985 0 48.80651500 43.82073200 47.62271000 L H-HC--0.008985 0 49.07541800 42.14010400 47.16210300 L H-HC--0.008985 0 49.77456400 42.76307400 48.66965000 L C-CT--0.090132 0 51.30063500 44.76771200 47.44998500 L H-HC--0.008985 0 51.58026000 44.65035000 48.49624400 L H-HC--0.008985 0 52.16424500 45.13059300 46.89569200 L H-HC--0.008985 0 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46.67744700 L H-HC-0.077428 0 55.51945700 36.72048100 46.12796200 L H-HC-0.077428 0 55.19149500 38.00117800 44.94024400 L C-C-0.570224 0 52.94656900 36.49610500 47.15315500 L O-O--0.555129 0 52.90156700 35.27308500 47.26393600 L N-N--0.506799 0 52.59780400 37.32698400 48.13970400 L H-H-0.351021 0 52.62643600 38.31425500 47.91702000 L C-CT-0.119066 0 52.06953100 36.92584000 49.45055000 L H-H1-0.137761 0 52.77226400 36.24429800 49.93468500 L C-CT--0.122638 0 51.93250600 38.19455700 50.30749400 L H-H4 1024 H-HC-0.086329 0 52.90634600 38.68141900 50.38374800 L H-HC-0.086329 0 51.24572800 38.88748800 49.81820300 L C-CC--0.001547 0 51.40790100 37.94350600 51.70735900 H N-NA--0.205785 0 52.20265700 37.78907800 52.84627600 H H-H-0.318273 0 53.20023000 37.79518500 52.90241900 H C-CR-0.147273 0 51.38496200 37.59406100 53.94504000 H H-H5-0.122182 0 51.71644800 37.44653600 54.98054400 H N-NB--0.601482 0 50.08738500 37.66831200 53.50538700 H C-CV-0.043744 0 50.08317100 37.86965600 52.12567700 H H-H4-0.110157 0 49.14640800 38.06408700 51.49919000 H C-C-0.515947 0 50.73097800 36.17118800 49.33597900 L O-O--0.599831 0 50.57024300 35.08411100 49.89142600 L N-N--0.423392 0 49.77589700 36.74512200 48.60273000 L H-H-0.306811 0 49.96997500 37.65675400 48.21714300 L C-CT-0.031633 0 48.46083000 36.15879900 48.33390500 L H-H1-0.065100 0 47.96850300 35.96399300 49.28738100 L C-CT-0.074772 0 47.59381700 37.15505900 47.54454000 L H-HC 1041 H-HC--0.003535 0 48.00255300 37.28662100 46.54156600 L H-HC--0.003535 0 46.59103600 36.74548200 47.44736400 L C-CT--0.033909 0 47.49219000 38.53644000 48.22043500 H H-HC--0.004135 0 48.42510800 39.07844500 48.01451400 H H-HC--0.004135 0 46.68983700 39.07957600 47.70743700 H C-C-0.765188 0 47.21955700 38.48021700 49.71302300 H O-O2--0.824035 0 48.05385300 39.01284400 50.52707600 H O-O2--0.824035 0 46.21258800 37.89809300 50.18687800 H C-C-0.469735 0 48.58885500 34.80964900 47.61217000 L O-O--0.592528 0 48.02507000 33.80559000 48.04709200 L N-N--0.371290 0 49.39260000 34.74345600 46.54712900 L H-H-0.234053 0 49.82925400 35.59352300 46.20792600 L C-CT--0.030057 0 49.71211700 33.47660400 45.88904400 L H-H1-0.102448 0 48.77261700 33.01462300 45.58672900 L C-CT--0.098720 0 50.53325500 33.72572000 44.61430500 L H-HC-0.060989 0 51.36210700 34.39426900 44.84982700 L H-HC-0.060989 0 50.95816400 32.76659700 44.31584300 L C-CA-0.021313 0 49.78873900 34.27609900 43.39846000 L C-CA--0.083109 0 48.50405800 34.86037300 43.48455700 L H-HA-0.098466 0 47.97530000 34.94405600 44.42159300 L C-CA--0.156974 0 47.85634200 35.33626500 42.33095700 L H-HA-0.123731 0 46.86556400 35.76095700 42.41538200 L C-CA--0.099824 0 48.48246600 35.23796500 41.07847100 L H-HA-0.114679 0 47.97171000 35.58459300 40.19214900 L C-CA--0.156974 0 49.75937600 34.66113200 40.98267200 L H-HA-0.123731 0 50.23413700 34.56078800 40.01765300 L C-CA--0.083109 0 50.40267300 34.17406700 42.13468100 L H-HA-0.098466 0 51.37290700 33.70817000 42.04428500 L C-C-0.547987 0 50.38131700 32.47624700 46.85504700 L O-O--0.506795 0 50.16649400 31.27768400 46.71393500 L N-N--0.374282 0 51.13266400 32.94330700 47.86160900 L H-H-0.253981 0 51.25997600 33.94710900 47.90617100 L C-CT--0.128844 0 51.64948600 32.15389500 48.99007700 L H-HC-0.088859 0 52.32590200 31.34722100 48.70621900 L H-HC-0.088859 0 52.21287500 32.72512400 49.72807700 L C-C-0.580584 0 50.51348400 31.48681900 49.77437900 L O-O--0.509157 0 50.54087400 30.27229600 49.97912100 L N-N--0.506799 0 49.49672200 32.24842400 50.19073700 L H-H-0.351021 0 49.55145000 33.24121900 49.97275700 L C-CT-0.119066 0 48.26593700 31.67871900 50.76589100 L H-H1-0.137761 0 48.52693700 31.16955200 51.69294000 L C-CT--0.122638 0 47.22833100 32.76059700 51.09800600 L H-H4 1083 H-HC-0.086329 0 47.06681500 33.41745800 50.24714400 L H-HC-0.086329 0 46.27359100 32.27451800 51.30665800 L C-CC--0.001547 0 47.57859800 33.59604800 52.30484400 H N-NA--0.205785 0 47.36336600 33.19526200 53.62551000 H H-H-0.318273 0 46.95189300 32.36477700 53.99589000 H 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57.03371800 L O-O--0.592528 0 52.19107800 31.69788300 56.76647000 L N-N--0.506799 0 50.55503600 32.78787400 57.84997300 L H-H-0.351021 0 49.55650500 32.82852200 58.03135800 L C-CT-0.119066 0 51.39900600 33.87832200 58.35427300 L H-H1-0.137761 0 51.79748700 34.37857200 57.47749900 L C-CT--0.122638 0 50.56453900 34.89893100 59.15242800 L H-H4 1168 H-HC-0.086329 0 49.95651300 34.37980300 59.89358000 L H-HC-0.086329 0 51.23981700 35.56759700 59.69053400 L C-CC--0.001547 0 49.68735400 35.76586100 58.27153000 H N-NA--0.205785 0 48.50565800 36.40844800 58.65713600 H H-H-0.318273 0 48.03685700 36.39020300 59.53541900 H C-CR-0.147273 0 47.96631900 37.06443600 57.56109000 H H-H5-0.122182 0 47.02286200 37.63760700 57.55015500 H N-NB--0.601482 0 48.82346300 36.88482900 56.51061700 H C-CV-0.043744 0 49.87992800 36.08039300 56.93333000 H H-H4-0.110157 0 50.68755500 35.79618600 56.25402300 H C-C-0.515947 0 52.63800500 33.45755400 59.15980600 L O-O--0.599831 0 52.60404500 32.54602900 59.98795200 L 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57.47454000 L H-H1-0.120802 0 54.18811600 37.99037400 58.25206700 L C-CT--0.229951 0 56.17797200 38.74018900 58.17546800 L H-HC-0.077428 0 56.58479500 37.91879500 58.76746800 L H-HC-0.077428 0 56.92797400 39.06182100 57.45266600 L H-HC-0.077428 0 55.96004900 39.57293100 58.84435600 L C-C-0.570224 0 54.27241800 39.42338200 56.60689300 L O-O--0.555129 0 54.93355800 39.87299000 55.66570900 L N-N--0.088116 0 53.01555800 39.85743500 56.83862300 L C-CT--0.011906 0 52.18833200 39.50056800 57.98379000 L H-H1-0.043951 0 52.66812900 39.80113200 58.91596100 L H-H1-0.043950 0 51.99774200 38.42630000 57.98405400 L C-CT-0.013059 0 50.86947700 40.24920900 57.80648300 L H-HC-0.019574 0 50.94430800 41.24583700 58.24511500 L H-HC-0.019574 0 50.03035000 39.69845800 58.23311700 L C-CT--0.003351 0 50.77176700 40.35420300 56.28707200 L H-HC-0.019352 0 50.06834100 41.12558300 55.97539500 L H-HC-0.019352 0 50.45400300 39.39328500 55.88458400 L C-CT--0.034577 0 52.22747000 40.63403500 55.87125000 L 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43.28273700 60.82935100 L H-HC-0.023792 0 55.87694500 43.36059300 60.05861500 L C-C-0.569383 0 55.07287300 44.35859100 54.94089300 L O-O--0.619535 0 56.22174000 43.96876200 54.73887500 L N-N--0.487560 -1 54.43200000 45.14400000 54.07600000 L H-H-0.263521 -1 53.47200000 45.38100000 54.27200000 L C-CT-0.009614 -1 54.99300000 45.60600000 52.80100000 L H-H1-0.095501 -1 55.30800000 44.73100000 52.23000000 L C-CT--0.051853 -1 53.86100000 46.30200000 52.02800000 L H-HC-0.019145 -1 53.08300000 45.56700000 51.81900000 L H-HC-0.019145 -1 53.41700000 47.06600000 52.66900000 L C-CA-0.112601 -1 54.26500000 46.95900000 50.72000000 L C-CA--0.183461 -1 54.55200000 48.33800000 50.69000000 L H-HA-0.132715 -1 54.50200000 48.92200000 51.59900000 L C-CA--0.181823 -1 54.88700000 48.96900000 49.47800000 L H-HA-0.137303 -1 55.09400000 50.03000000 49.46400000 L C-C-0.206277 -1 54.94000000 48.21800000 48.28500000 L O-OH--0.421233 -1 55.22600000 48.83500000 47.10600000 L H-HO-0.329691 -1 55.35500000 49.79200000 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1.5 282 283 284 1.0 285 1.0 284 285 286 1.0 287 1.0 297 1.0 286 287 288 1.0 289 1.0 293 1.0 288 289 290 1.0 291 1.0 292 1.0 290 291 292 293 294 1.0 295 1.0 296 1.0 294 295 296 297 298 2.0 299 1.5 298 299 300 1.0 301 1.0 300 301 302 1.0 303 1.0 321 1.0 302 303 304 1.0 305 1.0 306 1.0 304 305 306 307 2.0 320 1.0 307 308 1.0 309 1.0 308 309 310 1.0 311 1.5 310 311 312 1.5 320 1.5 312 313 1.0 314 1.5 313 314 315 1.0 316 1.5 315 316 317 1.0 318 1.5 317 318 319 1.0 320 1.5 319 320 321 322 2.0 323 1.5 322 323 324 1.0 325 1.0 324 325 326 1.0 327 1.0 332 1.0 326 327 328 1.0 329 1.0 330 1.0 328 329 330 331 1.0 331 332 333 2.0 333 334 335 1.0 336 1.0 335 336 337 1.0 338 1.0 348 1.0 337 338 339 1.0 340 1.0 344 1.0 339 340 341 1.0 342 1.0 343 1.0 341 342 343 344 345 1.0 346 1.0 347 1.0 345 346 347 348 349 2.0 350 1.5 349 350 351 1.0 352 1.0 351 352 353 1.0 354 1.0 362 1.0 353 354 355 1.0 356 1.0 360 1.0 355 356 357 1.0 358 1.0 359 1.0 357 358 359 360 361 1.0 361 362 363 2.0 363 364 365 1.0 366 1.0 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781 782 783 1.0 784 1.0 789 1.0 783 784 785 1.0 786 1.0 787 1.0 785 786 787 788 1.0 788 789 790 2.0 791 1.5 790 791 792 1.0 793 1.0 792 793 794 1.0 795 1.0 806 1.0 794 795 796 1.0 797 1.0 798 1.0 796 797 798 799 1.0 804 2.0 799 800 1.5 800 801 1.0 802 1.5 801 802 803 1.0 804 1.5 803 804 805 1.0 805 806 807 2.0 808 1.5 807 808 809 1.0 810 1.0 809 810 811 1.0 812 1.0 826 1.0 811 812 813 1.0 814 1.0 815 1.0 813 814 815 816 1.5 824 1.5 816 817 1.0 818 1.5 817 818 819 1.0 820 1.5 819 820 821 1.0 822 1.5 821 822 823 1.0 824 1.5 823 824 825 1.0 825 826 827 2.0 828 1.5 827 828 829 1.0 830 1.0 829 830 831 1.0 832 1.0 838 1.0 831 832 833 1.0 834 1.0 835 1.0 833 834 835 836 2.0 837 2.0 836 837 838 839 2.0 840 1.5 839 840 841 1.0 842 1.0 841 842 843 1.0 844 1.0 850 1.0 843 844 845 1.0 846 1.0 847 1.0 845 846 847 848 2.0 849 2.0 848 849 850 851 2.0 851 852 853 1.0 854 1.0 853 854 855 1.0 856 1.0 865 1.0 855 856 857 1.0 858 1.0 859 1.0 857 858 859 860 1.0 861 1.0 862 1.0 860 861 862 863 2.0 864 2.0 863 864 865 866 2.0 866 867 868 1.0 869 1.0 868 869 870 1.0 871 1.0 889 1.0 870 871 872 1.0 873 1.0 874 1.0 872 873 874 875 2.0 888 1.0 875 876 1.0 877 1.0 876 877 878 1.0 879 1.5 878 879 880 1.5 888 1.5 880 881 1.0 882 1.5 881 882 883 1.0 884 1.5 883 884 885 1.0 886 1.5 885 886 887 1.0 888 1.5 887 888 889 890 2.0 890 891 892 1.0 893 1.0 892 893 894 1.0 895 1.0 910 1.0 894 895 896 1.0 897 1.0 898 1.0 896 897 898 899 1.5 908 1.5 899 900 1.0 901 1.5 900 901 902 1.0 903 1.5 902 903 904 1.0 906 1.5 904 905 1.0 905 906 907 1.0 908 1.5 907 908 909 1.0 909 910 911 2.0 912 1.5 911 912 913 1.0 914 1.0 913 914 915 1.0 916 1.0 921 1.0 915 916 917 1.0 918 1.0 919 1.0 917 918 919 920 1.0 920 921 922 2.0 923 1.5 922 923 924 1.0 925 1.0 924 925 926 1.0 927 1.0 940 1.0 926 927 928 1.0 929 1.0 930 1.0 928 929 930 931 1.0 932 1.0 936 1.0 931 932 933 1.0 934 1.0 935 1.0 933 934 935 936 937 1.0 938 1.0 939 1.0 937 938 939 940 941 2.0 942 1.5 941 942 943 1.0 944 1.0 943 944 945 1.0 946 1.0 960 1.0 945 946 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1.5 1030 2.0 1025 1026 1.0 1027 1.5 1026 1027 1028 1.0 1029 1.5 1028 1029 1030 1.0 1030 1031 1.0 1031 1032 1033 2.0 1034 1.5 1033 1034 1035 1.0 1036 1.0 1035 1036 1037 1.0 1038 1.0 1047 1.0 1037 1038 1039 1.0 1040 1.0 1041 1.0 1039 1040 1041 1042 1.0 1043 1.0 1044 1.0 1042 1043 1044 1045 2.0 1046 2.0 1045 1046 1047 1048 2.0 1049 1.5 1048 1049 1050 1.0 1051 1.0 1050 1051 1052 1.0 1053 1.0 1067 1.0 1052 1053 1054 1.0 1055 1.0 1056 1.0 1054 1055 1056 1057 1.5 1065 1.5 1057 1058 1.0 1059 1.5 1058 1059 1060 1.0 1061 1.5 1060 1061 1062 1.0 1063 1.5 1062 1063 1064 1.0 1065 1.5 1064 1065 1066 1.0 1066 1067 1068 2.0 1069 1.5 1068 1069 1070 1.0 1071 1.0 1070 1071 1072 1.0 1073 1.0 1074 1.0 1072 1073 1074 1075 2.0 1076 1.5 1075 1076 1077 1.0 1078 1.0 1077 1078 1079 1.0 1080 1.0 1091 1.0 1079 1080 1081 1.0 1082 1.0 1083 1.0 1081 1082 1083 1084 1.5 1089 2.0 1084 1085 1.0 1086 1.5 1085 1086 1087 1.0 1088 1.5 1087 1088 1089 1.0 1089 1090 1.0 1090 1091 1092 2.0 1093 1.5 1092 1093 1094 1.0 1095 1.0 1094 1095 1096 1.0 1097 1.0 1101 1.0 1096 1097 1098 1.0 1099 1.0 1100 1.0 1098 1099 1100 1101 1102 2.0 1103 1.5 1102 1103 1104 1.0 1105 1.0 1104 1105 1106 1.0 1107 1.0 1118 1.0 1106 1107 1108 1.0 1109 1.0 1110 1.0 1108 1109 1110 1111 1.0 1112 1.0 1113 1.0 1111 1112 1113 1114 1.0 1114 1115 1.0 1116 1.0 1117 1.0 1115 1116 1117 1118 1119 2.0 1120 1.5 1119 1120 1121 1.0 1122 1.0 1121 1122 1123 1.0 1124 1.0 1125 1.0 1123 1124 1125 1126 2.0 1127 1.5 1126 1127 1128 1.0 1129 1.0 1128 1129 1130 1.0 1131 1.0 1144 1.0 1130 1131 1132 1.0 1133 1.0 1134 1.0 1132 1133 1134 1135 1.0 1136 1.0 1140 1.0 1135 1136 1137 1.0 1138 1.0 1139 1.0 1137 1138 1139 1140 1141 1.0 1142 1.0 1143 1.0 1141 1142 1143 1144 1145 2.0 1146 1.5 1145 1146 1147 1.0 1148 1.0 1147 1148 1149 1.0 1150 1.0 1159 1.0 1149 1150 1151 1.0 1152 1.0 1153 1.0 1151 1152 1153 1154 1.0 1155 1.0 1156 1.0 1154 1155 1156 1157 2.0 1158 2.0 1157 1158 1159 1160 2.0 1161 1.5 1160 1161 1162 1.0 1163 1.0 1162 1163 1164 1.0 1165 1.0 1176 1.0 1164 1165 1166 1.0 1167 1.0 1168 1.0 1166 1167 1168 1169 1.5 1174 2.0 1169 1170 1.0 1171 1.5 1170 1171 1172 1.0 1173 1.5 1172 1173 1174 1.0 1174 1175 1.0 1175 1176 1177 2.0 1178 1.5 1177 1178 1179 1.0 1180 1.0 1179 1180 1181 1.0 1182 1.0 1187 1.0 1181 1182 1183 1.0 1184 1.0 1185 1.0 1183 1184 1185 1186 1.0 1186 1187 1188 2.0 1189 1.5 1188 1189 1190 1.0 1191 1.0 1190 1191 1192 1.0 1193 1.0 1204 1.0 1192 1193 1194 1.0 1195 1.0 1196 1.0 1194 1195 1196 1197 1.0 1198 1.0 1199 1.0 1197 1198 1199 1200 2.0 1201 2.0 1200 1201 1202 1.0 1203 1.0 1202 1203 1204 1205 2.0 1206 1.5 1205 1206 1207 1.0 1208 1.0 1207 1208 1209 1.0 1210 1.0 1216 1.0 1209 1210 1211 1.0 1212 1.0 1213 1.0 1211 1212 1213 1214 2.0 1215 2.0 1214 1215 1216 1217 2.0 1218 1.5 1217 1218 1219 1.0 1228 1.0 1219 1220 1.0 1221 1.0 1222 1.0 1220 1221 1222 1223 1.0 1224 1.0 1225 1.0 1223 1224 1225 1226 1.0 1227 1.0 1228 1.0 1226 1227 1228 1229 1.0 1230 1.0 1229 1230 1231 2.0 1232 1.5 1231 1232 1233 1.0 1234 1.0 1233 1234 1235 1.0 1236 1.0 1237 1.0 1235 1236 1237 1238 2.0 1239 1.5 1238 1239 1240 1.0 1241 1.0 1240 1241 1242 1.0 1243 1.0 1247 1.0 1242 1243 1244 1.0 1245 1.0 1246 1.0 1244 1245 1246 1247 1248 2.0 1249 1.5 1248 1249 1250 1.0 1251 1.0 1250 1251 1252 1.0 1253 1.0 1266 1.0 1252 1253 1254 1.0 1255 1.0 1256 1.0 1254 1255 1256 1257 1.0 1258 1.0 1262 1.0 1257 1258 1259 1.0 1260 1.0 1261 1.0 1259 1260 1261 1262 1263 1.0 1264 1.0 1265 1.0 1263 1264 1265 1266 1267 2.0 1268 1.5 1267 1268 1269 1.0 1270 1.0 1269 1270 1271 1.0 1272 1.0 1283 1.0 1271 1272 1273 1.0 1274 1.0 1275 1.0 1273 1274 1275 1276 1.0 1277 1.0 1278 1.0 1276 1277 1278 1279 1.0 1279 1280 1.0 1281 1.0 1282 1.0 1280 1281 1282 1283 1284 2.0 1285 1.5 1284 1285 1286 1.0 1287 1.0 1286 1287 1288 1.0 1289 1.0 1293 1.0 1288 1289 1290 1.0 1291 1.0 1292 1.0 1290 1291 1292 1293 1294 2.0 1295 1.5 1294 1295 1296 1.0 1305 1.0 1296 1297 1.0 1298 1.0 1299 1.0 1297 1298 1299 1300 1.0 1301 1.0 1302 1.0 1300 1301 1302 1303 1.0 1304 1.0 1305 1.0 1303 1304 1305 1306 1.0 1307 1.0 1306 1307 1308 2.0 1309 1.5 1308 1309 1310 1.0 1311 1.0 1310 1311 1312 1.0 1313 1.0 1326 1.0 1312 1313 1314 1.0 1315 1.0 1319 1.0 1314 1315 1316 1.0 1317 1.0 1318 1.0 1316 1317 1318 1319 1320 1.0 1321 1.0 1322 1.0 1320 1321 1322 1323 1.0 1324 1.0 1325 1.0 1323 1324 1325 1326 1327 2.0 1328 1.5 1327 1328 1329 1.0 1330 1.0 1329 1330 1331 1.0 1332 1.0 1347 1.0 1331 1332 1333 1.0 1334 1.0 1335 1.0 1333 1334 1335 1336 1.5 1345 1.5 1336 1337 1.0 1338 1.5 1337 1338 1339 1.0 1340 1.5 1339 1340 1341 1.0 1343 1.5 1341 1342 1.0 1342 1343 1344 1.0 1345 1.5 1344 1345 1346 1.0 1346 1347 1348 2.0 1349 1.5 1348 1349 1350 1.0 1351 1.0 1350 1351 1352 1.0 1353 1.0 1361 1.0 1352 1353 1354 1.0 1355 1.0 1359 1.0 1354 1355 1356 1.0 1357 1.0 1358 1.0 1356 1357 1358 1359 1360 1.0 1360 1361 1362 2.0 1363 1.5 1362 1363 1364 1.0 1365 1.0 1364 1365 1366 1.0 1367 1.0 1382 1.0 1366 1367 1368 1.0 1369 1.0 1370 1.0 1368 1369 1370 1371 1.5 1380 1.5 1371 1372 1.0 1373 1.5 1372 1373 1374 1.0 1375 1.5 1374 1375 1376 1.0 1378 1.5 1376 1377 1.0 1377 1378 1379 1.0 1380 1.5 1379 1380 1381 1.0 1381 1382 1383 2.0 1383 1384 1385 1.0 1386 1.0 1385 1386 1387 1.0 1388 1.0 1402 1.0 1387 1388 1389 1.0 1390 1.0 1391 1.0 1389 1390 1391 1392 1.5 1400 1.5 1392 1393 1.0 1394 1.5 1393 1394 1395 1.0 1396 1.5 1395 1396 1397 1.0 1398 1.5 1397 1398 1399 1.0 1400 1.5 1399 1400 1401 1.0 1401 1402 1403 2.0 1404 1.5 1403 1404 1405 1.0 1406 1.0 1405 1406 1407 1.0 1408 1.0 1426 1.0 1407 1408 1409 1.0 1410 1.0 1411 1.0 1409 1410 1411 1412 1.0 1413 1.0 1414 1.0 1412 1413 1414 1415 1.0 1416 1.0 1417 1.0 1415 1416 1417 1418 1.0 1419 1.5 1418 1419 1420 2.0 1423 2.0 1420 1421 1.0 1422 1.0 1421 1422 1423 1424 1.0 1425 1.0 1424 1425 1426 1427 2.0 1428 1.5 1427 1428 1429 1.0 1430 1.0 1429 1430 1431 1.0 1432 1.0 1445 1.0 1431 1432 1433 1.0 1434 1.0 1435 1.0 1433 1434 1435 1436 1.0 1437 1.0 1441 1.0 1436 1437 1438 1.0 1439 1.0 1440 1.0 1438 1439 1440 1441 1442 1.0 1443 1.0 1444 1.0 1442 1443 1444 1445 1446 2.0 1447 1.5 1446 1447 1448 1.0 1449 1.0 1448 1449 1450 1.0 1451 1.0 1456 1.0 1450 1451 1452 1.0 1453 1.0 1454 1.0 1452 1453 1454 1455 1.0 1455 1456 1457 2.0 1457 1458 1459 1.0 1460 1.0 1459 1460 1461 1.0 1462 1.0 1468 1.0 1461 1462 1463 1.0 1464 1.0 1465 1.0 1463 1464 1465 1466 2.0 1467 2.0 1466 1467 1468 1469 2.0 1470 1.5 1469 1470 1471 1.0 1472 1.0 1471 1472 1473 1.0 1474 1.0 1480 1.0 1473 1474 1475 1.0 1476 1.0 1477 1.0 1475 1476 1477 1478 2.0 1479 2.0 1478 1479 1480 1481 2.0 1482 1.5 1481 1482 1483 1.0 1484 1.0 1483 1484 1485 1.0 1486 1.0 1499 1.0 1485 1486 1487 1.0 1488 1.0 1492 1.0 1487 1488 1489 1.0 1490 1.0 1491 1.0 1489 1490 1491 1492 1493 1.0 1494 1.0 1495 1.0 1493 1494 1495 1496 1.0 1497 1.0 1498 1.0 1496 1497 1498 1499 1500 2.0 1501 1.5 1500 1501 1502 1.0 1503 1.0 1502 1503 1504 1.0 1505 1.0 1521 1.0 1504 1505 1506 1.0 1507 1.0 1508 1.0 1506 1507 1508 1509 1.0 1510 1.0 1511 1.0 1509 1510 1511 1512 1.0 1513 1.0 1514 1.0 1512 1513 1514 1515 1.0 1516 1.0 1517 1.0 1515 1516 1517 1518 1.0 1519 1.0 1520 1.0 1518 1519 1520 1521 1522 2.0 1523 1.5 1522 1523 1524 1.0 1525 1.0 1524 1525 1526 1.0 1527 1.0 1528 1.0 1526 1527 1528 1529 2.0 1530 1.5 1529 1530 1531 1.0 1532 1.0 1531 1532 1533 1.0 1534 1.0 1547 1.0 1533 1534 1535 1.0 1536 1.0 1540 1.0 1535 1536 1537 1.0 1538 1.0 1539 1.0 1537 1538 1539 1540 1541 1.0 1542 1.0 1543 1.0 1541 1542 1543 1544 1.0 1545 1.0 1546 1.0 1544 1545 1546 1547 1548 2.0 1548 1549 1550 1.0 1551 1.0 1550 1551 1552 1.0 1553 1.0 1562 1.0 1552 1553 1554 1.0 1555 1.0 1556 1.0 1554 1555 1556 1557 1.0 1558 1.0 1559 1.0 1557 1558 1559 1560 2.0 1561 2.0 1560 1561 1562 1563 2.0 1564 1.5 1563 1564 1565 1.0 1566 1.0 1565 1566 1567 1.0 1568 1.0 1581 1.0 1567 1568 1569 1.0 1570 1.0 1571 1.0 1569 1570 1571 1572 1.0 1573 1.0 1577 1.0 1572 1573 1574 1.0 1575 1.0 1576 1.0 1574 1575 1576 1577 1578 1.0 1579 1.0 1580 1.0 1578 1579 1580 1581 1582 2.0 1583 1.5 1582 1583 1584 1.0 1585 1.0 1584 1585 1586 1.0 1587 1.0 1602 1.0 1586 1587 1588 1.0 1589 1.0 1590 1.0 1588 1589 1590 1591 1.5 1600 1.5 1591 1592 1.0 1593 1.5 1592 1593 1594 1.0 1595 1.5 1594 1595 1596 1.0 1598 1.5 1596 1597 1.0 1597 1598 1599 1.0 1600 1.5 1599 1600 1601 1.0 1601 1602 1603 2.0 1603 1604 1605 1606 1607 1608 1609 1.0 1610 1.0 1611 1.0 1612 1.5 1609 1610 1611 1612 1.0 1612 1613 1.0 1614 1.0 1613 1614 1615 1.0 1616 1.0 1617 1.0 1615 1616 1617 1618 2.0 1619 2.0 1620 1.0 1618 1619 1620 1621 1.5 1625 1.5 1621 1622 1.5 1624 1.0 1622 1623 1.0 1629 1.5 1623 1624 1625 1626 1.0 1627 1.5 1626 1627 1628 1.0 1629 1.5 1628 1629 1630 1.0 1630 1631 1.0 1631 1632 1.5 1640 1.5 1632 1633 1.0 1634 1.5 1633 1634 1635 1.0 1636 1.5 1635 1636 1637 1.0 1638 1.5 1637 1638 1639 1.0 1640 1.5 1639 1640 1641 1.0 1641 1642 1643 1.0 1644 1.0 1643 1644 1645 1646 1.0 1647 1.0 1646 1647 1648 1649 1.0 1650 1.0 1649 1650 1651 1652 1.0 1653 1.0 1652 1653 1654 1655 1.0 1656 1.0 1655 1656 1657 1658 1.0 1659 1.0 1658 1659 1660 1661 1.0 1662 1.0 1661 1662 1663 1664 1.0 1665 1.0 1664 1665 1666 1667 1.0 1668 1.0 1667 1668 1669 1670 1.0 1671 1.0 1670 1671 1672 1673 1.0 1674 1.0 1673 1674 1675 1676 1.0 1677 1.0 1676 1677 1678 1679 1.0 1680 1.0 1679 1680 1681 1682 1.0 1683 1.0 1682 1683 1684 1685 1.0 1686 1.0 1685 1686 1687 1688 1.0 1689 1.0 1688 1689 1690 1691 1.0 1692 1.0 1691 1692 1693 1694 1.0 1695 1.0 1694 1695 1696 1697 1.0 1698 1.0 1697 1698 1699 1700 1.0 1701 1.0 1700 1701 1702 1703 1.0 1704 1.0 1703 1704 1705 1706 1.0 1707 1.0 1706 1707 1708 1709 1.0 1710 1.0 1709 1710 1711 1712 1.0 1713 1.0 1712 1713 1714 1715 1.0 1716 1.0 1715 1716 1717 1718 1.0 1719 1.0 1718 1719 1720 1721 1.0 1722 1.0 1721 1722 1723 1724 1.0 1725 1.0 1724 1725 1726 1727 1.0 1728 1.0 1727 1728 1729 1730 1.0 1731 1.0 1730 1731 1732 1733 1.0 1734 1.0 1733 1734 1735 1736 1.0 1737 1.0 1736 1737 1738 1739 1.0 1740 1.0 1739 1740 1741 1742 1.0 1743 1.0 1742 1743 1744 1745 1.0 1746 1.0 1745 1746 1747 1748 1.0 1749 1.0 1748 1749 1750 1751 1.0 1752 1.0 1751 1752 1753 1754 1.0 1755 1.0 1754 1755 1756 1757 1.0 1758 1.0 1757 1758 1759 1760 1.0 1761 1.0 1760 1761 1762 1763 1.0 1764 1.0 1763 1764 1765 1766 1.0 1767 1.0 1766 1767 1768 1769 1.0 1770 1.0 1769 1770 1771 1772 1.0 1773 1.0 1772 1773 1774 1775 1.0 1776 1.0 1775 1776 1777 1778 1.0 1779 1.0 1778 1779 1780 1781 1.0 1782 1.0 1781 1782 1783 1784 1.0 1785 1.0 1784 1785 1786 1787 1.0 1788 1.0 1787 1788 1789 1790 1.0 1791 1.0 1790 1791 1792 1793 1.0 1794 1.0 1793 1794 1795 1796 1.0 1797 1.0 1796 1797 1798 1799 1.0 1800 1.0 1799 1800 1801 1802 1.0 1803 1.0 1802 1803 1804 1805 1.0 1806 1.0 1805 1806 1807 1808 1.0 1809 1.0 1808 1809 1810 1811 1.0 1812 1.0 1811 1812 1813 1814 1.0 1815 1.0 1814 1815 1816 1817 1.0 1818 1.0 1817 1818 1819 1820 1.0 1821 1.0 1820 1821 1822 1823 1.0 1824 1.0 1823 1824 1825 1826 1.0 1827 1.0 1826 1827 1828 1829 1.0 1830 1.0 1829 1830 1831 1832 1.0 1833 1.0 1832 1833 1834 1835 1.0 1836 1.0 1835 1836 1837 1838 1.0 1839 1.0 1838 1839 1840 1841 1.0 1842 1.0 1841 1842 1843 1844 1.0 1845 1.0 1844 1845 1846 1847 1.0 1848 1.0 1847 1848 1849 1850 1.0 1851 1.0 1850 1851 1852 1853 1.0 1854 1.0 1853 1854 1855 1856 1.0 1857 1.0 1856 1857 1858 1859 1.0 1860 1.0 1859 1860 1861 1862 1.0 1863 1.0 1862 1863 1864 1865 1.0 1866 1.0 1865 1866 1867 1868 1.0 1869 1.0 1868 1869 1870 1871 1.0 1872 1.0 1871 1872 1873 1874 1.0 1875 1.0 1874 1875 1876 1877 1.0 1878 1.0 1877 1878 1879 1880 1.0 1881 1.0 1880 1881 1882 1883 1.0 1884 1.0 1883 1884 1885 1886 1.0 1887 1.0 1886 1887 1888 1889 1.0 1890 1.0 1889 1890 1891 1892 1.0 1893 1.0 1892 1893 1894 1895 1.0 1896 1.0 1895 1896 1897 1898 1.0 1899 1.0 1898 1899 1900 1901 1.0 1902 1.0 1901 1902 1903 1904 1.0 1905 1.0 1904 1905 1906 1907 1.0 1908 1.0 1907 1908 1909 1910 1.0 1911 1.0 1910 1911 1912 1913 1.0 1914 1.0 1913 1914 1915 1916 1.0 1917 1.0 1916 1917 1918 1919 1.0 1920 1.0 1919 1920 1921 1922 1.0 1923 1.0 1922 1923 1924 1925 1.0 1926 1.0 1925 1926 1927 1928 1.0 1929 1.0 1928 1929 1930 1931 1.0 1932 1.0 1931 1932 1933 1934 1.0 1935 1.0 1934 1935 1936 1937 1.0 1938 1.0 1937 1938 1939 1940 1.0 1941 1.0 1940 1941 1942 1943 1.0 1944 1.0 1943 1944 1945 1946 1.0 1947 1.0 1946 1947 1948 1949 1.0 1950 1.0 1949 1950 1951 1952 1.0 1953 1.0 1952 1953 1954 1955 1.0 1956 1.0 1955 1956 1957 1958 1.0 1959 1.0 1958 1959 1960 1961 1.0 1962 1.0 1961 1962 1963 1964 1.0 1965 1.0 1964 1965 1966 1967 1.0 1968 1.0 1967 1968 1969 1970 1.0 1971 1.0 1970 1971 1972 1973 1.0 1974 1.0 1973 1974 1975 1976 1.0 1977 1.0 1976 1977 1978 1979 1.0 1980 1.0 1979 1980 1981 1982 1.0 1983 1.0 1982 1983 1984 1985 1.0 1986 1.0 1985 1986 1987 1988 1.0 1989 1.0 1988 1989 1990 1991 1.0 1992 1.0 1991 1992 1993 1994 1.0 1995 1.0 1994 1995 1996 1997 1.0 1998 1.0 1997 1998 1999 2000 1.0 2001 1.0 2000 2001 2002 2003 1.0 2004 1.0 2003 2004 2005 2006 1.0 2007 1.0 2006 2007 2008 2009 1.0 2010 1.0 2009 2010 2011 2012 1.0 2013 1.0 2012 2013 2014 2015 1.0 2016 1.0 2015 2016 2017 2018 1.0 2019 1.0 2018 2019 2020 2021 1.0 2022 1.0 2021 2022 2023 2024 1.0 2025 1.0 2024 2025 2026 2027 1.0 2028 1.0 2027 2028 2029 2030 1.0 2031 1.0 2030 2031 2032 2033 1.0 2034 1.0 2033 2034 2035 2036 1.0 2037 1.0 2036 2037 2038 2039 1.0 2040 1.0 2039 2040 2041 2042 1.0 2043 1.0 2042 2043 2044 2045 1.0 2046 1.0 2045 2046 2047 2048 1.0 2049 1.0 2048 2049 2050 2051 1.0 2052 1.0 2051 2052 2053 2054 1.0 2055 1.0 2054 2055 2056 2057 1.0 2058 1.0 2057 2058 2059 2060 1.0 2061 1.0 2060 2061 2062 2063 1.0 2064 1.0 2063 2064 2065 2066 1.0 2067 1.0 2066 2067 2068 2069 1.0 2070 1.0 2069 2070 2071 2072 1.0 2073 1.0 2072 2073 2074 2075 1.0 2076 1.0 2075 2076 2077 2078 1.0 2079 1.0 2078 2079 2080 2081 1.0 2082 1.0 2081 2082 2083 2084 1.0 2085 1.0 2084 2085 2086 2087 1.0 2088 1.0 2087 2088 2089 2090 1.0 2091 1.0 2090 2091 2092 2093 1.0 2094 1.0 2093 2094 2095 2096 1.0 2097 1.0 2096 2097 2098 2099 1.0 2100 1.0 2099 2100 2101 2102 1.0 2103 1.0 2102 2103 2104 2105 1.0 2106 1.0 2105 2106 2107 2108 1.0 2109 1.0 2108 2109 2110 2111 1.0 2112 1.0 2111 2112 2113 2114 1.0 2115 1.0 2114 2115 2116 2117 1.0 2118 1.0 2117 2118 2119 2120 1.0 2121 1.0 2120 2121 2122 2123 1.0 2124 1.0 2123 2124 2125 2126 1.0 2127 1.0 2126 2127 2128 2129 1.0 2130 1.0 2129 2130 2131 2132 1.0 2133 1.0 2132 2133 2134 2135 1.0 2136 1.0 2135 2136 2137 2138 1.0 2139 1.0 2138 2139 2140 2141 1.0 2142 1.0 2141 2142 2143 2144 1.0 2145 1.0 2144 2145 2146 2147 1.0 2148 1.0 2147 2148 2149 2150 1.0 2151 1.0 2150 2151 2152 2153 1.0 2154 1.0 2153 2154 2155 2156 1.0 2157 1.0 2156 2157 2158 2159 1.0 2160 1.0 2159 2160 2161 2162 1.0 2163 1.0 2162 2163 2164 2165 1.0 2166 1.0 2165 2166 2167 2168 1.0 2169 1.0 2168 2169 2170 2171 1.0 2172 1.0 2171 2172 2173 2174 1.0 2175 1.0 2174 2175 2176 2177 1.0 2178 1.0 2177 2178 2179 2180 1.0 2181 1.0 2180 2181 2182 2183 1.0 2184 1.0 2183 2184 2185 2186 1.0 2187 1.0 2186 2187 2188 2189 1.0 2190 1.0 2189 2190 2191 2192 1.0 2193 1.0 2192 2193 2194 2195 1.0 2196 1.0 2195 2196 2197 2198 1.0 2199 1.0 2198 2199 2200 2201 1.0 2202 1.0 2201 2202 2203 2204 1.0 2205 1.0 2204 2205 2206 2207 1.0 2208 1.0 2207 2208 2209 2210 1.0 2211 1.0 2210 2211 2212 2213 1.0 2214 1.0 2213 2214 2215 2216 1.0 2217 1.0 2216 2217 2218 2219 1.0 2220 1.0 2219 2220 2221 2222 1.0 2223 1.0 2222 2223 2224 2225 1.0 2226 1.0 2225 2226 2227 2228 1.0 2229 1.0 2228 2229 2230 2231 1.0 2232 1.0 2231 2232 2233 2234 1.0 2235 1.0 2234 2235 2236 2237 1.0 2238 1.0 2237 2238 2239 2240 1.0 2241 1.0 2240 2241 2242 2243 1.0 2244 1.0 2243 2244 2245 2246 1.0 2247 1.0 2246 2247 2248 2249 1.0 2250 1.0 2249 2250 2251 2252 1.0 2253 1.0 2252 2253 2254 2255 1.0 2256 1.0 2255 2256 2257 2258 1.0 2259 1.0 2258 2259 2260 2261 1.0 2262 1.0 2261 2262 2263 2264 1.0 2265 1.0 2264 2265 2266 2267 1.0 2268 1.0 2267 2268 2269 2270 1.0 2271 1.0 2270 2271 2272 2273 1.0 2274 1.0 2273 2274 2275 2276 1.0 2277 1.0 2276 2277 2278 2279 1.0 2280 1.0 2279 2280 2281 2282 1.0 2283 1.0 2282 2283 2284 2285 1.0 2286 1.0 2285 2286 2287 2288 1.0 2289 1.0 2288 2289 2290 2291 1.0 2292 1.0 2291 2292 2293 2294 1.0 2295 1.0 2294 2295 2296 2297 1.0 2298 1.0 2297 2298 2299 2300 1.0 2301 1.0 2300 2301 2302 2303 1.0 2304 1.0 2303 2304 2305 2306 1.0 2307 1.0 2306 2307 2308 2309 1.0 2310 1.0 2309 2310 2311 2312 1.0 2313 1.0 2312 2313 2314 2315 1.0 2316 1.0 2315 2316 2317 2318 1.0 2319 1.0 2318 2319 2320 2321 1.0 2322 1.0 2321 2322 2323 2324 1.0 2325 1.0 2324 2325 2326 2327 1.0 2328 1.0 2327 2328 2329 2330 1.0 2331 1.0 2330 2331 2332 2333 1.0 2334 1.0 2333 2334 2335 2336 1.0 2337 1.0 2336 2337 2338 2339 1.0 2340 1.0 2339 2340 2341 2342 1.0 2343 1.0 2342 2343 2344 2345 1.0 2346 1.0 2345 2346 2347 2348 1.0 2349 1.0 2348 2349 2350 2351 1.0 2352 1.0 2351 2352 2353 2354 1.0 2355 1.0 2354 2355 2356 2357 1.0 2358 1.0 2357 2358 2359 2360 1.0 2361 1.0 2360 2361 2362 2363 1.0 2364 1.0 2363 2364 2365 2366 1.0 2367 1.0 2366 2367 2368 2369 1.0 2370 1.0 2369 2370 2371 2372 1.0 2373 1.0 2372 2373 2374 2375 1.0 2376 1.0 2375 2376 2377 2378 1.0 2379 1.0 2378 2379 2380 2381 1.0 2382 1.0 2381 2382 2383 2384 1.0 2385 1.0 2384 2385 2386 2387 1.0 2388 1.0 2387 2388 2389 2390 1.0 2391 1.0 2390 2391 2392 2393 1.0 2394 1.0 2393 2394 2395 2396 1.0 2397 1.0 2396 2397 2398 2399 1.0 2400 1.0 2399 2400 2401 2402 1.0 2403 1.0 2402 2403 2404 2405 1.0 2406 1.0 2405 2406 2407 2408 1.0 2409 1.0 2408 2409 2410 2411 1.0 2412 1.0 2411 2412 2413 2414 1.0 2415 1.0 2414 2415 2416 2417 1.0 2418 1.0 2417 2418 2419 2420 1.0 2421 1.0 2420 2421 2422 2423 1.0 2424 1.0 2423 2424 2425 2426 1.0 2427 1.0 2426 2427 2428 2429 1.0 2430 1.0 2429 2430 2431 2432 1.0 2433 1.0 2432 2433 2434 2435 1.0 2436 1.0 2435 2436 2437 2438 1.0 2439 1.0 2438 2439 2440 2441 1.0 2442 1.0 2441 2442 2443 2444 1.0 2445 1.0 2444 2445 2446 2447 1.0 2448 1.0 2447 2448 2449 2450 1.0 2451 1.0 2450 2451 2452 2453 1.0 2454 1.0 2453 2454 2455 2456 1.0 2457 1.0 2456 2457 2458 2459 1.0 2460 1.0 2459 2460 2461 2462 1.0 2463 1.0 2462 2463 2464 2465 1.0 2466 1.0 2465 2466 2467 2468 1.0 2469 1.0 2468 2469 2470 2471 1.0 2472 1.0 2471 2472 2473 2474 1.0 2475 1.0 2474 2475 2476 2477 1.0 2478 1.0 2477 2478 2479 2480 1.0 2481 1.0 2480 2481 2482 2483 1.0 2484 1.0 2483 2484 2485 2486 1.0 2487 1.0 2486 2487 2488 2489 1.0 2490 1.0 2489 2490 2491 2492 1.0 2493 1.0 2492 2493 B 1608 1609 F B 1609 1046 F A 1611 1608 1612 F VDW Zn 1.10 0.0125 VDW C0 1.7131 0.459789 Hrmstr1 S O 194.8000 1.8020 Hrmstr1 S CA 277.9000 1.7390 Hrmstr1 S HS 286.4000 1.3530 Hrmstr1 CA OS 372.4000 1.3730 Hrmstr1 CT CC 317.0000 1.5040 Hrmstr1 H4 CC 350.1000 1.0830 HrmBnd1 N CT HC 51.5 118.36 HrmBnd1 CT S O 67.3000 107.4900 HrmBnd1 CT S CA 61.5000 103.1700 HrmBnd1 CT S HS 44.9000 100.6200 HrmBnd1 S CA CA 62.2000 122.5500 HrmBnd1 O S O 74.6000 119.8200 HrmBnd1 O S CA 67.3000 107.4900 HrmBnd1 O S HS 51.9000 107.6000 HrmBnd1 CA CA OS 69.8000 119.2000 HrmBnd1 CA OS CA 63.6000 118.9600 HrmBnd1 CT CC NA 70.0000 120.0000 HrmBnd1 H4 CC NA 50.2000 119.6600 HrmBnd1 CT CC CV 70.0000 120.0000 HrmBnd1 H4 CC CV 47.0 117.02