******************************************************************************* ** FRANK J. SEILER RES. LAB., U.S. AIR FORCE ACADEMY, COLO. SPGS., CO. 80840 ** ******************************************************************************* AM1 CALCULATION RESULTS ******************************************************************************* * MOPAC: VERSION 6.00 CALC'D. * GEO-OK - OVERRIDE INTERATOMIC DISTANCE CHECK * MMOK - APPLY MM CORRECTION TO CONH BARRIER * * * * CHARGE ON SYSTEM = 5 * * * * T= - A TIME OF 3600.0 SECONDS REQUESTED * DUMP=N - RESTART FILE WRITTEN EVERY 3600.0 SECONDS * AM1 - THE AM1 HAMILTONIAN TO BE USED * PRECISE - CRITERIA TO BE INCREASED BY 100 TIMES ***********************************************************************100BY100 AM1 MMOK GEO-OK PRECISE CHARGE=5 created by wmopcrt() for mopac ATOM CHEMICAL BOND LENGTH BOND ANGLE TWIST ANGLE NUMBER SYMBOL (ANGSTROMS) (DEGREES) (DEGREES) (I) NA:I NB:NA:I NC:NB:NA:I NA NB NC 1 C 2 O 1.44817 * 1 3 C 1.55171 * 107.99188 * 1 2 4 N 1.51186 * 113.95451 * 53.38169 * 3 1 2 5 H 1.03616 * 109.02591 * 179.96958 * 4 3 1 6 H 1.03344 * 111.98588 * 62.35941 * 4 3 1 7 H 1.04938 * 114.12095 * -60.54637 * 4 3 1 8 H 1.09494 * 108.53754 * 173.71217 * 3 1 2 9 C 1.53138 * 111.24313 * -66.15482 * 3 1 2 10 O 1.43222 * 106.12180 * 177.54540 * 9 3 1 11 H 1.00031 * 111.59611 * -178.62627 * 10 9 3 12 H 1.09278 * 110.03460 * 58.28107 * 9 3 1 13 C 1.53509 * 107.64286 * -60.51825 * 9 3 1 14 O 1.42471 * 110.45545 * -176.78336 * 13 9 3 15 H 0.99249 * 105.29278 * -151.97825 * 14 13 9 16 H 1.08686 * 109.40991 * -56.54284 * 13 9 3 17 C 1.55075 * 108.45324 * 61.81397 * 13 9 3 18 C 1.54639 * 111.79663 * -178.73177 * 17 13 9 19 O 1.43937 * 110.76119 * -67.23087 * 18 17 13 20 H 1.00115 * 107.58821 * -135.34540 * 19 18 17 21 H 1.09366 * 109.40170 * 171.62437 * 18 17 13 22 H 1.09051 * 109.09265 * 53.35263 * 18 17 13 23 H 1.08851 * 109.57430 * 60.06169 * 17 13 9 24 O 1.46013 * 110.43774 * -118.99800 * 1 2 3 25 H 1.09926 * 109.64102 * 120.57535 * 1 2 3 26 C 4.25726 * 137.24978 * -134.86138 * 2 1 3 27 N 1.50286 * 162.34577 * -49.22202 * 26 2 1 28 H 1.03734 * 114.91431 * 16.34278 * 27 26 2 29 H 1.03453 * 114.41250 * -109.05664 * 27 26 2 30 H 1.05434 * 111.89127 * 133.61009 * 27 26 2 31 C 1.54553 * 64.41429 * 25.88022 * 26 2 1 32 O 1.43565 * 105.97716 * 132.92346 * 31 26 2 33 H 0.99105 * 110.48409 * 168.50446 * 32 31 26 34 H 1.09498 * 108.85959 * -107.49243 * 31 26 2 35 C 1.55567 * 112.57751 * 12.52513 * 31 26 2 36 O 1.45371 * 106.67922 * -169.58718 * 35 31 26 37 H 1.09160 * 109.08938 * 71.32359 * 35 31 26 38 C 1.45240 * 117.14971 * -151.78387 * 2 1 3 39 H 1.09461 * 110.60631 * -38.14811 * 38 2 1 40 C 1.54590 * 105.35349 * -157.94415 * 38 2 1 41 N 1.50134 * 113.52075 * 57.40041 * 40 38 2 42 H 1.03551 * 109.21460 * -178.50079 * 41 40 38 43 H 1.04012 * 113.04003 * 60.57807 * 41 40 38 44 H 1.05476 * 111.22076 * -62.17131 * 41 40 38 45 H 1.09376 * 108.34409 * -60.38660 * 40 38 2 46 C 1.53082 * 110.08041 * 179.93303 * 40 38 2 47 H 1.08819 * 110.02274 * -172.36057 * 46 40 38 48 H 1.09191 * 111.03200 * -53.66447 * 46 40 38 49 H 1.09784 * 90.32934 * 137.08039 * 26 2 1 50 C 1.44631 * 116.47600 * -105.37011 * 36 35 31 51 C 1.53858 * 109.66814 * 137.21503 * 50 36 35 52 O 1.43239 * 109.26815 * -148.59575 * 51 50 36 53 H 0.99385 * 107.65236 * -163.89581 * 52 51 50 54 H 1.09260 * 111.59069 * -25.23643 * 51 50 36 55 C 1.52746 * 101.38580 * 93.95843 * 51 50 36 56 H 1.09021 * 108.00411 * -74.31388 * 55 51 50 57 C 1.52400 * 102.64558 * 39.97223 * 55 51 50 58 C 1.54371 * 111.89945 * -163.58948 * 57 55 51 59 O 1.43031 * 112.39342 * 144.43116 * 58 57 55 60 H 0.99852 * 112.44307 * 62.45334 * 59 58 57 61 H 1.09088 * 109.70348 * 23.65625 * 58 57 55 62 H 1.09055 * 108.90255 * -93.62415 * 58 57 55 63 H 1.09412 * 110.44136 * 72.75765 * 57 55 51 64 O 1.45046 * 100.41220 * -42.82722 * 57 55 51 65 H 1.10179 * 110.64165 * 12.89884 * 50 36 35 66 C 4.78771 * 102.31481 * -129.56739 * 56 55 51 67 O 1.43886 * 103.21751 * -71.01819 * 66 56 55 68 H 0.99922 * 108.37829 * 169.09404 * 67 66 56 69 C 1.55454 * 83.14388 * 38.85762 * 66 56 55 70 O 1.43440 * 108.90693 * 85.73958 * 69 66 56 71 H 0.99655 * 108.29096 * 138.94765 * 70 69 66 72 H 1.09750 * 109.52196 * -154.86806 * 69 66 56 73 C 1.54879 * 111.33566 * -33.69690 * 69 66 56 74 N 1.51599 * 109.45052 * -67.83023 * 73 69 66 75 H 1.03729 * 109.64984 * 38.46340 * 74 73 69 76 H 1.04111 * 112.40164 * -83.05446 * 74 73 69 77 H 1.05258 * 112.76731 * 156.39658 * 74 73 69 78 H 1.09656 * 110.56467 * 172.89944 * 73 69 66 79 C 1.54473 * 108.91213 * 52.61171 * 73 69 66 80 O 1.44328 * 108.37502 * -177.19144 * 79 73 69 81 H 1.10094 * 110.51305 * 63.84188 * 79 73 69 82 O 1.45709 * 110.43606 * -56.30352 * 79 73 69 83 C 1.45757 * 114.75865 * 62.28593 * 82 79 73 84 C 1.54014 * 109.04322 * -178.79047 * 83 82 79 85 N 1.50067 * 110.91034 * -59.20499 * 84 83 82 86 H 1.04929 * 115.73992 * 32.80302 * 85 84 83 87 H 1.02847 * 110.28981 * -88.80232 * 85 84 83 88 H 1.04404 * 108.91360 * 155.39298 * 85 84 83 89 H 1.09326 * 111.86915 * -179.32321 * 84 83 82 90 H 1.09448 * 109.58867 * 60.79016 * 84 83 82 91 H 1.09475 * 109.78501 * 60.88985 * 83 82 79 92 H 1.09577 * 138.18501 * 148.62531 * 66 56 55 CARTESIAN COORDINATES NO. ATOM X Y Z 1 C 0.0000 0.0000 0.0000 2 O 1.4482 0.0000 0.0000 3 C -0.4793 1.4758 0.0000 4 N 0.1149 2.3142 -1.1089 5 H -0.2548 3.2795 -1.0378 6 H -0.1532 1.9651 -2.0440 7 H 1.1615 2.3847 -1.0795 8 H -1.5682 1.4882 -0.1137 9 C -0.1019 2.1818 1.3055 10 O -0.5399 3.5382 1.1652 11 H -0.3119 4.0840 1.9718 12 H 0.9807 2.1470 1.4505 13 C -0.7874 1.4309 2.4555 14 O -0.5357 2.0838 3.6965 15 H -0.5787 1.3678 4.3825 16 H -1.8594 1.4002 2.2787 17 C -0.2478 -0.0227 2.4833 18 C -0.9137 -0.8612 3.5990 19 O -0.5275 -0.3790 4.8991 20 H -0.3034 -1.1755 5.4628 21 H -0.6197 -1.9090 3.4906 22 H -1.9973 -0.7975 3.4945 23 H 0.8293 -0.0089 2.6404 24 O -0.5099 -0.6633 1.1967 25 H -0.3695 -0.5266 -0.8914 26 C 4.5744 -2.0385 -2.0484 27 N 5.4239 -3.1230 -2.6489 28 H 4.9524 -4.0414 -2.7510 29 H 6.3217 -3.2827 -2.1604 30 H 5.7174 -2.8919 -3.6349 31 C 3.2329 -1.9372 -2.8092 32 O 3.5640 -1.5078 -4.1385 33 H 2.7792 -1.5966 -4.7372 34 H 2.7570 -2.9233 -2.8204 35 C 2.2479 -0.9286 -2.1516 36 O 0.9623 -1.1151 -2.8041 37 H 2.6125 0.0868 -2.3182 38 C 2.1109 -1.1388 -0.6110 39 H 1.5698 -2.0641 -0.3893 40 C 3.5271 -1.1689 0.0081 41 N 3.5241 -1.2647 1.5064 42 H 4.5007 -1.2545 1.8505 43 H 3.0587 -2.1258 1.8583 44 H 3.0585 -0.4244 1.9418 45 H 4.0303 -0.2294 -0.2378 46 C 4.3267 -2.3414 -0.5655 47 H 5.2708 -2.4440 -0.0341 48 H 3.7832 -3.2811 -0.4481 49 H 5.1247 -1.0952 -2.1603 50 C 0.5647 -0.0949 -3.7490 51 C -0.0423 -0.7552 -4.9991 52 O 0.2357 0.0578 -6.1452 53 H -0.3717 -0.2336 -6.8759 54 H 0.3304 -1.7729 -5.1373 55 C -1.5309 -0.7367 -4.6572 56 H -1.7137 -1.5054 -3.9061 57 C -1.7050 0.6267 -3.9988 58 C -3.0270 0.7191 -3.2071 59 O -2.8969 1.5049 -2.0190 60 H -2.6562 2.4541 -2.2143 61 H -3.3576 -0.2815 -2.9252 62 H -3.7957 1.1470 -3.8515 63 H -1.6487 1.4226 -4.7475 64 O -0.5230 0.6652 -3.1591 65 H 1.4163 0.5594 -3.9953 66 C -5.4058 -3.9081 -5.7814 67 O -6.5013 -2.9850 -5.6474 68 H -7.2745 -3.3350 -6.1747 69 C -4.6423 -3.6710 -7.1146 70 O -3.6736 -4.7146 -7.2875 71 H -3.6790 -4.9909 -8.2450 72 H -5.3512 -3.6934 -7.9522 73 C -3.8993 -2.3121 -7.1044 74 N -4.9113 -1.1833 -7.1115 75 H -5.7194 -1.4357 -6.5121 76 H -5.2537 -0.9634 -8.0697 77 H -4.5248 -0.2873 -6.7171 78 H -3.2656 -2.2129 -7.9938 79 C -3.0215 -2.2309 -5.8360 80 O -2.3867 -0.9351 -5.8042 81 H -2.2397 -3.0058 -5.8576 82 O -3.8338 -2.4245 -4.6419 83 C -4.4849 -3.7254 -4.5509 84 C -5.3276 -3.7766 -3.2627 85 N -4.4687 -3.5575 -2.0518 86 H -3.6505 -2.9140 -2.1839 87 H -4.0946 -4.4536 -1.7131 88 H -5.0628 -3.1850 -1.2784 89 H -5.8288 -4.7406 -3.1420 90 H -6.0943 -2.9962 -3.2946 91 H -3.7294 -4.5174 -4.5313 92 H -5.7955 -4.9323 -5.7870 H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS =123 INTERATOMIC DISTANCES 0 C 1 O 2 C 3 N 4 H 5 H 6 ------------------------------------------------------------------------------ C 1 0.000000 O 2 1.448172 0.000000 C 3 1.551713 2.427596 0.000000 N 4 2.568755 2.891858 1.511856 0.000000 H 5 3.449234 3.838298 2.093008 1.036155 0.000000 H 6 2.839545 3.256353 2.126871 1.033442 1.658410 0.000000 H 7 2.863755 2.633274 2.164164 1.049379 1.675888 1.683618 H 8 2.164957 3.365475 1.094939 2.122702 2.405794 2.440464 C 9 2.544587 2.977784 1.531384 2.427760 2.592184 3.356853 O 10 3.763988 4.222371 2.369481 2.664265 2.236322 3.594776 H 11 4.545811 4.864674 3.273931 3.578481 3.115823 4.543287 H 12 2.770448 2.632902 2.164703 2.707043 3.000091 3.678291 C 13 2.949079 3.615935 2.475203 3.781541 3.988057 4.575291 O 14 4.277115 4.684295 3.746633 4.854805 4.891079 5.754471 H 15 4.627300 5.018474 4.384945 5.615382 5.756653 6.468167 H 16 3.257331 4.253565 2.665072 4.026042 4.135835 4.681382 C 17 2.495776 3.007275 2.909668 4.300825 4.827323 4.945394 C 18 3.811766 4.390120 4.313173 5.771156 6.251385 6.356887 O 19 4.941972 5.296044 5.238709 6.615347 6.978982 7.337674 H 20 5.596081 5.855933 6.074764 7.452569 7.880819 8.138660 H 21 4.026455 4.483809 4.864240 6.287335 6.896370 6.771821 H 22 4.103279 4.971824 4.436673 5.944414 6.340361 6.458158 H 23 2.767585 2.711987 3.299762 4.468169 5.051530 5.177375 O 24 1.460127 2.388703 2.451290 3.817292 4.539125 4.187800 H 25 1.099257 2.091825 2.194634 2.890039 3.810687 2.753940 C 26 5.410732 4.257263 6.487350 6.301985 7.254213 6.195037 N 27 6.796221 5.707568 7.938128 7.753719 8.708404 7.573569 H 28 6.958943 6.015001 8.216495 8.154186 9.145802 7.914836 H 29 7.443642 6.260599 8.577011 8.423518 9.358130 8.335340 H 30 7.366392 6.308841 8.407629 8.054287 8.972116 7.783649 C 31 4.700670 3.850961 5.772456 5.539637 6.520500 5.222990 O 32 5.665960 4.886488 6.509837 5.973489 6.864174 5.501456 H 33 5.719627 5.173182 6.519092 5.962950 6.831336 5.342091 H 34 4.909315 4.267710 6.146606 6.110761 7.122090 5.741865 C 35 3.247258 2.476125 4.224706 4.018994 5.021182 3.761676 O 36 3.167388 3.056530 4.080935 3.918124 4.890182 3.363017 H 37 3.493866 2.595668 4.106485 3.558375 4.478299 3.354499 C 38 2.475120 1.452397 3.730805 4.019348 5.029960 4.100463 H 39 2.622218 2.103971 4.108655 4.669448 5.683632 4.684117 C 40 3.715741 2.385001 4.800590 5.002245 5.931698 5.251407 N 41 4.035811 2.859731 5.080033 5.592036 6.434524 6.046404 H 42 5.025362 3.783644 5.973212 6.381917 7.177371 6.869591 1 0 C 1 O 2 C 3 N 4 H 5 H 6 ------------------------------------------------------------------------------ H 43 4.162649 3.250518 5.379787 6.097832 6.970220 6.502233 H 44 3.647565 2.558047 4.460601 5.046887 5.794362 5.648931 H 45 4.043829 2.603188 4.827090 4.749623 5.595965 5.057627 C 46 4.952051 3.753436 6.163550 6.301563 7.266985 6.387637 H 47 5.809967 4.537274 6.959166 7.097812 8.018659 7.273200 H 48 5.027858 4.052044 6.403012 6.723166 7.726312 6.750208 H 49 5.668247 4.402644 6.533141 6.150386 7.024072 6.102054 C 50 3.792504 3.852868 4.196703 3.602229 4.405565 2.768799 C 51 5.056016 5.270955 5.491774 4.957752 5.658266 4.018119 O 52 6.150037 6.263980 6.347142 5.520010 6.058577 4.539798 H 53 6.889916 7.116510 7.086046 6.323470 6.814651 5.313194 H 54 5.444690 5.548422 6.132064 5.742734 6.532673 4.876040 C 55 4.957383 5.577345 5.262166 4.960500 5.554999 4.003341 H 56 4.523279 5.246006 5.066419 5.075124 5.766317 4.236396 C 57 4.392100 5.130901 4.267795 3.809379 4.231803 2.832168 C 58 4.468237 5.552443 4.165184 4.101010 4.352750 3.341321 O 59 3.838363 5.022006 3.149924 3.248717 3.330535 2.782146 H 60 4.240447 5.269914 3.255650 2.986769 2.798613 2.556074 H 61 4.462060 5.633120 4.464328 4.700588 5.086348 4.011587 H 62 5.527844 6.606648 5.093200 4.916988 5.000196 4.147812 H 63 5.223096 5.844070 4.889697 4.140596 4.376414 3.136895 O 64 3.270461 3.782586 3.261718 2.707242 3.377312 1.752142 H 65 4.275706 4.034447 4.516180 3.619969 4.351862 2.871778 C 66 8.827289 9.781373 9.310341 9.540863 10.034779 8.720898 O 67 9.114254 10.197879 9.383815 9.615236 9.975467 8.819667 H 68 10.107788 11.195271 10.365595 10.591445 10.927707 9.791194 C 69 9.254460 10.059224 9.717935 9.722240 10.221892 8.810774 O 70 9.424991 10.078077 10.081308 10.096125 10.707602 9.192770 H 71 10.316150 10.916760 10.956071 10.894054 11.492041 9.963405 H 72 10.271996 11.095492 10.662735 10.620739 11.063613 9.692565 C 73 8.427542 9.187733 8.747451 8.571037 9.019550 7.611608 N 74 8.723206 9.613344 8.791304 8.574749 8.859423 7.631021 H 75 8.785207 9.789917 8.851139 8.791746 9.058812 7.906481 H 76 9.677337 10.533979 9.688458 9.381812 9.614573 8.420360 H 77 8.104053 8.993232 8.037034 7.729553 7.950393 6.783988 H 78 8.914165 9.540328 9.234256 8.906418 9.360428 7.908478 C 79 6.940095 7.682021 7.366223 7.269113 7.812913 6.341401 O 80 6.344984 7.019160 6.568030 6.233875 6.710151 5.247768 H 81 6.954304 7.546299 7.582563 7.509749 8.165486 6.603596 O 82 6.490264 7.438057 6.929122 7.108433 7.637713 6.290107 C 83 7.396217 8.354109 7.988038 8.335627 8.905307 7.578333 C 84 7.300069 8.415383 7.857421 8.447321 8.970587 7.824775 N 85 6.069154 7.202404 6.742352 7.508328 8.095004 7.008768 H 86 5.156207 6.265513 5.839182 6.532033 7.155631 6.004689 H 87 6.287648 7.313753 7.152822 7.992988 8.660281 7.539507 H 88 6.116435 7.360143 6.660813 7.555072 8.060063 7.156453 H 89 8.143768 9.235819 8.782604 9.446279 9.990985 8.853586 1 0 C 1 O 2 C 3 N 4 H 5 H 6 ------------------------------------------------------------------------------ H 90 7.547971 8.759010 7.898197 8.457649 8.864362 7.840657 H 91 7.405978 8.230880 8.186283 8.553518 9.223314 7.810242 H 92 9.560579 10.501788 10.139793 10.456044 10.985781 9.665424 1 0 H 7 H 8 C 9 O 10 H 11 H 12 ------------------------------------------------------------------------------ H 7 0.000000 H 8 3.031187 0.000000 C 9 2.706587 2.155326 0.000000 O 10 3.043650 2.625915 1.432217 0.000000 H 11 3.790718 3.558927 2.026443 1.000308 0.000000 H 12 2.547551 3.062316 1.092785 2.080549 2.386307 0.000000 C 13 4.147868 2.685870 1.535092 2.483367 2.738464 2.156239 O 14 5.077599 3.992338 2.432071 2.919435 2.650554 2.710797 H 15 5.822004 4.605376 3.218355 3.881136 3.641439 3.411082 H 16 4.623016 2.411606 2.155622 2.748049 3.113086 3.051165 C 17 4.524972 3.281929 2.503667 3.808222 4.138902 2.698816 C 18 6.060607 4.442120 3.896043 5.041609 5.240676 4.153849 O 19 6.799609 5.449577 4.433176 5.411746 5.341722 4.533070 H 20 7.590952 6.308137 5.347446 6.383115 6.312600 5.365328 H 21 6.518744 5.042939 4.666618 5.923299 6.190090 4.814021 H 22 6.405169 4.292747 4.154603 5.133040 5.384056 4.660146 H 23 4.435897 3.946436 2.729104 4.078264 4.301247 2.467138 O 24 4.155068 2.732424 2.876239 4.201667 4.814208 3.191243 H 25 3.294691 2.470072 3.497612 4.558589 5.427608 3.802051 C 26 5.670126 7.342480 7.136270 8.220759 8.804687 6.532605 N 27 7.139005 8.751036 8.620470 9.720325 10.304945 8.020003 H 28 7.645805 8.947074 8.984908 10.146443 10.772171 8.468953 H 29 7.740499 9.444697 9.117896 10.230594 10.740072 8.428956 H 30 7.424820 9.201315 9.165882 10.175415 10.791243 8.584166 C 31 5.095228 6.484634 6.709554 7.746575 8.466379 6.316549 O 32 5.502819 7.177422 7.529241 8.392427 9.144834 7.160209 H 33 5.643197 7.056402 7.687056 8.498198 9.318530 7.452286 H 34 5.809555 6.745025 7.159484 8.276747 9.026964 6.863232 C 35 3.647884 4.955476 5.210309 6.222870 6.977191 4.903070 O 36 3.906676 4.518736 5.374998 6.297948 7.173813 5.361258 H 37 2.986680 4.929805 4.988856 5.829565 6.552492 4.594657 C 38 3.679075 4.548044 4.426724 5.661748 6.310222 4.040287 H 39 4.520431 4.747791 4.867639 6.184791 6.849389 4.633038 C 40 4.405265 5.747807 5.106811 6.327309 6.796077 4.422637 N 41 5.058306 6.011226 5.006620 6.300752 6.598489 4.255809 H 42 5.742694 6.943509 5.769634 6.989010 7.188554 4.911292 H 43 5.707357 6.193377 5.371213 6.746119 7.066481 4.768788 H 44 4.540623 5.411953 4.145438 5.408570 5.629003 3.342249 H 45 3.971346 5.857408 5.026964 6.086780 6.507108 4.218729 C 46 5.711285 7.044221 6.600980 7.826149 8.321145 5.950347 H 47 6.426125 7.889305 7.215147 8.425460 8.820743 6.456532 H 48 6.274811 7.176102 6.929112 8.233728 8.767625 6.397164 H 49 5.383700 7.460436 7.075840 8.038269 8.570608 6.381420 C 50 3.691950 4.502368 5.583524 6.210333 7.138607 5.677491 C 51 5.164395 5.588255 6.955393 7.528518 8.490256 7.146086 O 52 5.650944 6.456001 7.754934 8.133673 9.077304 7.912963 1 0 H 7 H 8 C 9 O 10 H 11 H 12 ------------------------------------------------------------------------------ H 53 6.542510 7.079826 8.534783 8.883326 9.845209 8.765001 H 54 5.868746 6.283035 7.572099 8.287719 9.233434 7.693388 C 55 5.458150 5.059121 6.790658 7.290815 8.286651 7.206054 H 56 5.602540 4.833699 6.584329 7.247924 8.231381 7.020831 C 57 4.453083 3.981842 5.755365 6.041598 7.038634 6.262539 C 58 4.984416 3.505480 5.573065 5.766227 6.746496 6.308194 O 59 4.257607 2.322897 4.395762 4.452960 5.409330 5.242646 H 60 3.983456 2.555243 4.357515 4.132199 5.067167 5.172251 H 61 5.562204 3.773410 5.879377 6.265888 7.232950 6.623133 H 62 5.812868 4.364535 6.427260 6.440877 7.394168 7.205885 H 63 4.719862 4.634967 6.293477 6.376895 7.349806 6.771518 O 64 3.180988 3.323272 4.733896 5.191631 6.169181 5.069998 H 65 3.449412 4.983704 5.747682 6.271377 7.142590 5.689217 C 66 10.238991 8.716094 10.744452 11.286265 12.244783 11.390902 O 67 10.412334 8.658271 10.769880 11.157978 12.096726 11.519413 H 68 11.394804 9.620806 11.740293 12.102428 13.033968 12.503751 C 69 10.333332 9.223874 11.214672 11.719921 12.706514 11.782542 O 70 10.597973 9.714454 11.582619 12.221944 13.208007 12.045607 H 71 11.365394 10.608996 12.468113 13.082378 14.073838 12.909820 H 72 11.251316 10.129253 12.156405 12.592490 13.578244 12.752008 C 73 9.163577 8.291345 10.263646 10.672277 11.668670 10.811322 N 74 9.273320 8.202561 10.261585 10.483549 11.463231 10.913936 H 75 9.563197 8.168244 10.283820 10.512205 11.475368 11.005868 H 76 10.061249 9.104508 11.150307 11.303476 12.277276 11.797363 H 77 8.441302 7.449714 9.487905 9.625146 10.599698 10.146195 H 78 9.409816 8.869919 10.761032 11.153085 12.152753 11.235425 C 79 7.837408 6.977677 8.888002 9.405127 10.401034 9.395536 O 80 6.777377 6.238877 8.092130 8.484831 9.484840 8.571372 H 81 7.965888 7.323853 9.098955 9.748415 10.736902 9.504225 O 82 7.795644 6.398962 8.397435 8.951292 9.925015 9.010851 C 83 9.014757 7.441602 9.402319 10.049695 10.997580 10.018739 C 84 9.210625 7.194913 9.147613 9.799687 10.693268 9.853816 N 85 8.243385 6.134132 7.954856 8.725403 9.584383 8.631517 H 86 7.242257 5.291535 7.122856 7.907084 8.797006 7.763371 H 87 8.648093 6.651696 8.311534 9.208052 10.038781 8.906988 H 88 8.354833 5.950404 7.751770 8.463393 9.272170 8.508901 H 89 10.192570 8.131512 10.024882 10.726760 11.595760 10.719158 H 90 9.300916 7.121294 9.158673 9.666376 10.549876 9.951066 H 91 9.136456 7.762306 9.597235 10.368968 11.311698 10.118395 H 92 11.139930 9.553984 11.546905 12.153303 13.098184 12.182552 1 0 C 13 O 14 H 15 H 16 C 17 C 18 ------------------------------------------------------------------------------ C 13 0.000000 O 14 1.424710 0.000000 H 15 1.939258 0.992486 0.000000 H 16 1.086864 2.056624 2.463218 0.000000 C 17 1.550746 2.447874 2.376903 2.159608 0.000000 C 18 2.564569 2.970749 2.386300 2.784197 1.546394 0.000000 O 19 3.051939 2.740774 1.822350 3.436059 2.457867 1.439368 H 20 4.008870 3.714379 2.776889 4.381138 3.195195 1.986195 H 21 3.500581 3.999004 3.396273 3.735833 2.170495 1.093662 H 22 2.740231 3.237124 2.736724 2.515428 2.164200 1.090514 H 23 2.172725 2.712553 2.629119 3.057002 1.088512 2.164111 O 24 2.459096 3.714353 3.778797 2.692570 1.461005 2.444078 H 25 3.899753 5.281173 5.607670 3.997685 3.414285 4.535602 C 26 7.814757 8.724133 8.916961 8.481800 6.917568 7.962288 N 27 9.239796 10.143621 10.278055 9.888718 8.253467 9.182467 H 28 9.486783 10.450279 10.523225 10.065225 8.401778 9.211280 H 29 9.698706 10.494199 10.585449 10.419486 8.680452 9.559608 H 30 9.904138 10.844761 11.048209 10.526128 9.013750 10.021183 C 31 7.431349 8.526226 8.784754 7.934517 6.617537 7.708305 O 32 8.429277 9.544437 9.901446 8.891016 7.783602 8.963142 H 33 8.580314 9.780705 10.160290 8.928580 7.985989 9.147204 H 34 7.704358 8.853455 9.023379 8.124293 6.750675 7.676919 C 35 6.000492 7.143101 7.480442 6.474583 5.341505 6.562781 O 36 6.099760 7.398329 7.757969 6.334271 5.533036 6.677108 H 37 6.012936 7.076547 7.531565 6.546349 5.590033 6.953205 C 38 4.940393 5.995434 6.200972 5.528134 4.047748 5.191347 H 39 5.085643 6.191270 6.258031 5.556807 3.965159 4.849844 C 40 5.600327 6.378951 6.513595 6.385118 4.657258 5.719273 N 41 5.172630 5.700124 5.659887 6.056388 4.089470 4.922984 H 42 5.961662 6.318042 6.251951 6.905160 4.946261 5.703287 H 43 5.272484 5.832648 5.639764 6.066039 3.968160 4.517659 H 44 4.300784 4.721061 4.732594 5.256211 3.374269 4.326117 H 45 5.763772 6.455894 6.718658 6.608821 5.074362 6.289962 C 46 7.036464 7.835285 7.893288 7.769007 5.966424 6.855424 H 47 7.610215 8.254394 8.261504 8.424172 6.531081 7.345288 H 48 7.178077 8.038279 7.998301 7.822351 5.954790 6.655546 H 49 7.914568 8.743531 9.022342 8.643434 7.181724 8.347883 C 50 6.530910 7.835444 8.340755 6.666677 6.285518 7.534386 C 51 7.804222 9.160672 9.633757 7.804717 7.521041 8.642855 O 52 8.769588 10.077740 10.640139 8.783718 8.642499 9.854780 H 53 9.487849 10.824708 11.373610 9.417472 9.362455 10.507720 H 54 8.316575 9.677912 10.065661 8.358279 7.840432 8.871485 C 55 7.472729 8.873005 9.330126 7.264996 7.289948 8.280197 H 56 7.067475 8.489363 8.845525 6.834798 6.720984 7.575042 C 57 6.568668 7.918907 8.489074 6.326838 6.675620 7.782517 C 58 6.130843 7.465158 8.001031 5.649808 6.376139 7.299747 1 0 C 13 O 14 H 15 H 16 C 17 C 18 ------------------------------------------------------------------------------ O 59 4.947423 6.211119 6.809738 4.422390 5.442675 6.410467 H 60 5.132918 6.290611 7.001010 4.683194 5.831223 6.915385 H 61 6.204102 7.576669 7.990362 5.670413 6.244281 6.991060 H 62 6.993498 8.275146 8.842906 6.433697 7.354354 8.237092 H 63 7.254349 8.542707 9.192646 7.029349 7.505769 8.684500 O 64 5.672747 7.000869 7.574432 5.647574 5.690872 6.939370 H 65 6.872390 8.080805 8.649937 7.127420 6.714267 8.069802 C 66 10.848111 12.225082 12.427464 10.282056 10.488490 10.837703 O 67 10.853792 12.189717 12.434733 10.178378 10.676633 11.010360 H 68 11.801520 13.123082 13.356815 11.099761 11.632198 11.920793 C 69 11.509849 12.917537 13.194171 11.031567 11.168846 11.686745 O 70 11.875321 13.293369 13.518980 11.497558 11.367488 11.873601 H 71 12.810156 14.231320 14.474016 12.446026 12.310671 12.844508 H 72 12.466224 13.865709 14.161120 11.950239 12.182760 12.694237 C 73 10.727833 12.136665 12.510707 10.294900 10.511935 11.206400 N 74 10.740945 12.109212 12.545570 10.206054 10.731091 11.436767 H 75 10.628222 11.978012 12.368432 10.010937 10.623226 11.209788 H 76 11.681695 13.038051 13.503675 11.144414 11.718045 12.450177 H 77 10.052704 11.400805 11.895882 9.532866 10.149440 10.944955 H 78 11.340516 12.750627 13.161086 10.979796 11.120947 11.906007 C 79 9.335335 10.754741 11.105627 8.965640 9.043273 9.764129 O 80 8.739442 10.139188 10.599058 8.429929 8.607558 9.518142 H 81 9.534185 10.958497 11.258162 9.260441 9.079522 9.786984 O 82 8.632369 10.036524 10.315871 8.149915 8.330518 8.881663 C 83 9.452443 10.833442 11.000241 8.933563 9.008023 9.347678 C 84 8.968208 10.282864 10.366595 8.338747 8.538948 8.664047 N 85 7.664935 8.963022 8.988382 7.080984 7.132925 7.200006 H 86 6.971273 8.322183 8.419434 6.460232 6.459178 6.719080 H 87 7.933534 9.201445 9.132684 7.429473 7.213921 7.158327 H 88 7.316225 8.544275 8.537049 6.628640 6.880096 6.812093 H 89 9.738347 11.016152 11.022498 9.102220 9.222362 9.200564 H 90 8.990281 10.275191 10.411721 8.265825 8.741168 8.883615 H 91 9.636047 11.021504 11.136391 9.213654 9.029407 9.348752 H 92 11.554644 12.916208 13.050877 10.984025 11.103172 11.335955 1 0 O 19 H 20 H 21 H 22 H 23 O 24 ------------------------------------------------------------------------------ O 19 0.000000 H 20 1.001154 0.000000 H 21 2.081656 2.127911 0.000000 H 22 2.075665 2.624237 1.770075 0.000000 H 23 2.660736 3.257270 2.536325 3.056317 0.000000 O 24 3.713343 4.301722 2.612604 2.740533 2.075056 0.000000 H 25 5.794484 6.387553 4.601595 4.686042 3.765426 2.097213 C 26 8.777808 8.997489 7.594417 8.686228 6.334801 6.186350 N 27 9.996030 10.119004 8.700132 9.910801 7.667160 7.486546 H 28 10.097815 10.163819 8.634398 9.890789 7.894848 7.538702 H 29 10.255698 10.317234 9.055615 10.361499 7.995802 8.049970 H 30 10.869275 11.043682 9.586267 10.711248 8.460763 8.190791 C 31 8.717035 9.028400 7.384499 8.269900 6.260556 5.628373 O 32 9.984650 10.356294 8.710199 9.470805 7.461886 6.765663 H 33 10.260362 10.663962 8.907671 9.550649 7.794377 6.848368 H 34 8.766484 9.001763 7.229027 8.185368 6.483075 5.649505 C 35 7.597179 8.034254 6.404573 7.065243 5.081509 4.345882 O 36 7.880369 8.363440 6.538774 6.966526 5.557330 4.286909 H 37 7.884583 8.404786 6.940657 7.471327 5.270421 4.760949 C 38 6.156295 6.536184 4.987260 5.818043 3.673043 3.219082 H 39 5.933338 6.208461 4.457680 5.423272 3.735119 2.966858 C 40 6.401969 6.665298 5.465486 6.543095 3.943709 4.238559 N 41 5.358168 5.505490 4.639311 5.886989 3.181994 4.090259 H 42 5.944974 6.011129 5.416347 6.718298 3.956610 5.087485 H 43 5.015806 5.019870 4.030153 5.477658 3.172281 3.912937 H 44 4.648306 4.925808 4.258164 5.301984 2.372757 3.653093 H 45 6.869024 7.223061 6.192310 7.112323 4.310367 4.781125 C 46 7.568125 7.690126 6.411428 7.672111 5.286884 5.414267 H 47 7.888026 7.930750 6.885357 8.245476 5.728027 6.172680 H 48 7.456312 7.488160 6.064784 7.424757 5.382595 5.290457 H 49 9.071677 9.358539 8.098968 9.098839 6.532817 6.573004 C 50 8.721449 9.315536 7.556816 7.715347 6.395480 5.092928 C 51 9.917240 10.473633 8.587163 8.715832 7.725220 6.214111 O 52 11.079297 11.685829 9.871606 9.931908 8.805935 7.414839 H 53 11.776940 12.374813 10.503904 10.512195 9.594438 8.085211 H 54 10.169016 10.635877 8.681115 8.993241 7.990881 6.485155 C 55 9.615471 10.203619 8.281919 8.165258 7.704212 5.942706 H 56 8.955796 9.480161 7.487940 7.439748 7.180682 5.310013 C 57 9.031678 9.733204 7.981133 7.633077 7.134853 5.485064 C 58 8.553554 9.283018 7.586818 6.947756 7.042281 5.257378 O 59 7.551413 8.359955 6.869902 6.042304 6.155161 4.554084 H 60 7.947253 8.811815 7.465213 6.602853 6.463996 5.095088 H 61 8.321022 8.971462 7.162888 6.582535 6.970001 5.024521 H 62 9.464853 10.215057 8.563415 7.808944 8.054279 6.289541 H 63 9.877240 10.621226 8.945598 8.542894 7.922790 6.401656 O 64 8.125570 8.818939 7.131184 6.970188 5.993099 4.553893 1 0 O 19 H 20 H 21 H 22 H 23 O 24 ------------------------------------------------------------------------------ H 65 9.152606 9.768518 8.141088 8.342183 6.685865 5.671187 C 66 12.260744 12.646550 10.624135 10.360338 11.180681 9.121038 O 67 12.397804 12.850114 10.920268 10.423295 11.457827 9.387694 H 68 13.299948 13.736524 11.821009 11.304020 12.427401 10.355468 C 69 13.118617 13.536844 11.478474 11.305154 11.769027 9.757119 O 70 13.311953 13.654831 11.548318 11.593324 11.873632 9.919873 H 71 14.281707 14.623795 12.513158 12.578853 12.792026 10.858918 H 72 14.121216 14.552768 12.510274 12.274431 12.805357 10.785277 C 73 12.617081 13.120928 11.098283 10.874245 11.073682 9.116783 N 74 12.810876 13.392013 11.460671 11.005770 11.376856 9.416411 H 75 12.581225 13.145313 11.237575 10.695456 11.344112 9.336005 H 76 13.815566 14.411160 12.490335 12.015147 12.354015 10.414479 H 77 12.285067 12.921293 11.048783 10.532112 10.784546 8.881956 H 78 13.307431 13.817828 11.789140 11.644469 11.606580 9.719106 C 79 11.175467 11.668965 9.636180 9.495331 9.571565 7.630469 O 80 10.877744 11.460475 9.511147 9.307825 9.083546 7.253143 H 81 11.204349 11.629736 9.550636 9.612315 9.519246 7.631672 O 82 10.302728 10.776332 8.759711 8.498288 8.978395 6.945475 C 83 10.777854 11.147309 9.105169 8.915692 9.683415 7.629726 C 84 10.059800 10.399222 8.441467 8.100976 9.324673 7.265635 N 85 8.599462 8.915926 6.946199 6.669850 7.916940 5.882297 H 86 8.145400 8.526292 6.511106 6.281443 7.195938 5.133937 H 87 8.546730 8.752860 6.754766 6.699566 7.934260 5.973543 H 88 8.161124 8.493208 6.641681 6.154506 7.756395 5.763212 H 89 10.572945 10.829792 8.896267 8.618133 10.007810 7.983765 H 90 10.245729 10.655599 8.785813 8.228668 9.596037 7.536567 H 91 10.784780 11.081044 8.990245 9.013991 9.619903 7.617751 H 92 12.754493 13.070433 11.045452 10.847553 11.796149 9.743434 1 0 H 25 C 26 N 27 H 28 H 29 H 30 ------------------------------------------------------------------------------ H 25 0.000000 C 26 5.297742 0.000000 N 27 6.587382 1.502856 0.000000 H 28 6.643354 2.155954 1.037344 0.000000 H 29 7.347035 2.148020 1.034528 1.673148 0.000000 H 30 7.083169 2.133490 1.054342 1.639360 1.640750 0.000000 C 31 4.318019 1.545531 2.496447 2.717967 3.431061 2.786693 O 32 5.194156 2.381437 2.878736 3.204935 3.829945 2.608916 H 33 5.084254 3.263101 3.699414 3.826863 4.693914 3.395004 H 34 4.386369 2.163734 2.679855 2.464658 3.643076 3.070526 C 35 2.932663 2.579728 3.892289 4.166901 4.705129 4.253474 O 36 2.403853 3.804037 4.895065 4.948397 5.816905 5.143725 H 37 3.362249 2.904857 4.279689 4.764821 5.013624 4.499558 C 38 2.570172 2.990636 4.366446 4.591117 4.972705 5.022292 H 39 2.525167 3.432344 4.591491 4.574913 5.215675 5.331220 C 40 4.050298 2.466199 3.804778 4.230313 4.120775 4.586667 N 41 4.631818 3.786577 4.932454 5.279716 5.034333 5.821585 H 42 5.636146 3.977606 4.958670 5.398582 4.849455 5.852421 H 43 4.676544 4.191272 5.186839 5.338641 5.304295 6.150612 H 44 4.448355 4.563399 5.826864 6.220282 5.970501 6.652635 H 45 4.457999 2.616699 4.016069 4.658096 4.274344 4.634173 C 46 5.045223 1.533606 2.480948 2.838589 2.722057 3.414341 H 47 6.018645 2.169482 2.705829 3.167708 2.515719 3.655859 H 48 5.002876 2.175096 2.749625 2.692291 3.062028 3.748058 H 49 5.667432 1.097840 2.107232 3.009761 2.493644 2.398738 C 50 3.037345 4.769366 5.830209 5.985167 6.769716 5.863963 C 51 4.127115 5.627370 6.403866 6.387479 7.412673 6.292898 O 52 5.320826 6.324758 7.018491 7.111313 8.004856 6.712029 H 53 5.991730 7.143268 7.733391 7.736903 8.737011 7.392416 H 54 4.480119 5.255834 5.827456 5.674818 6.858445 5.703455 C 55 3.946448 6.765688 7.622123 7.522448 8.624372 7.630676 H 56 3.442844 6.578321 7.425754 7.225056 8.412706 7.564127 C 57 3.573554 7.094964 8.167294 8.226145 9.115522 8.222258 C 58 3.738551 8.168707 9.300076 9.302738 10.222973 9.470309 O 59 3.433124 8.268949 9.541978 9.638852 10.388631 9.805498 H 60 3.982987 8.514254 9.827610 10.018506 10.654490 10.035707 H 61 3.622949 8.171432 9.233943 9.122673 10.162783 9.469597 H 62 4.827266 9.135442 10.231331 10.230308 11.173383 10.337213 H 63 4.506183 7.615171 8.665355 8.798585 9.610460 8.608832 O 64 2.566464 5.875976 7.069446 7.231788 7.964574 7.198766 H 65 3.742104 4.529152 5.606625 5.934609 6.495578 5.526395 C 66 7.791778 10.818266 11.300948 10.793204 12.289745 11.373874 O 67 8.140156 11.684113 12.297145 11.861346 13.291999 12.383614 H 68 9.136730 12.613623 13.180520 12.716845 14.176581 13.245228 C 69 8.177598 10.643272 11.025960 10.546890 12.037675 10.956217 O 70 8.328685 10.131090 10.335097 9.769376 11.324491 10.239824 1 0 H 25 C 26 N 27 H 28 H 29 H 30 ------------------------------------------------------------------------------ H 71 9.217249 10.734603 10.847437 10.275476 11.830200 10.674708 H 72 9.203333 11.666635 12.023005 11.547163 13.037274 11.907743 C 73 7.365460 9.871275 10.364942 10.014774 11.395429 10.239868 N 74 7.729770 10.786306 11.423383 11.156823 12.453998 11.312603 H 75 7.812844 11.236103 11.914065 11.611328 12.935925 11.882724 H 76 8.693452 11.576031 12.168058 11.913350 13.201947 11.989689 H 77 7.159831 10.375861 11.116132 10.938021 12.140166 11.008468 H 78 7.853415 9.840938 10.242276 9.917964 11.273451 10.007772 C 79 5.864040 8.490004 9.070733 8.739440 10.095163 9.036021 O 80 5.326488 7.986186 8.703298 8.534171 9.727505 8.614531 H 81 5.857254 7.866246 8.309083 7.902535 9.329780 8.262507 O 82 5.447020 8.807524 9.495514 9.131629 10.489470 9.615462 C 83 6.368784 9.548786 10.107698 9.612633 11.076758 10.277191 C 84 6.385000 10.126399 10.788793 10.296101 11.711755 11.086548 N 85 5.228386 9.169719 9.920086 9.459356 10.794436 10.329765 H 86 4.258502 8.272399 9.088672 8.694930 9.979032 9.479550 H 87 5.474711 9.005304 9.656467 9.115634 10.491430 10.119580 H 88 5.407795 9.735661 10.576101 10.159086 11.419101 11.038643 H 89 7.254486 10.803869 11.379066 10.810926 12.276989 11.703607 H 90 6.681893 10.783815 11.536983 11.109338 12.471017 11.817025 H 91 6.361205 9.014596 9.448337 8.875249 10.400544 9.627429 H 92 8.533393 11.396722 11.789646 11.203928 12.755402 11.888662 1 0 C 31 O 32 H 33 H 34 C 35 O 36 ------------------------------------------------------------------------------ C 31 0.000000 O 32 1.435649 0.000000 H 33 2.009747 0.991052 0.000000 H 34 1.094984 2.095822 2.331355 0.000000 C 35 1.555674 2.452664 2.722844 2.164609 0.000000 O 36 2.414861 2.950217 2.696276 2.547730 1.453710 0.000000 H 37 2.173125 2.600285 2.951736 3.055100 1.091603 2.098512 C 38 2.593915 3.832871 4.204942 2.912580 1.560872 2.475753 H 39 2.939106 4.282922 4.537181 2.838681 2.203426 2.664744 C 40 2.935024 4.160650 4.822910 3.416362 2.521602 3.806509 N 41 4.377397 5.650306 6.296635 4.696828 3.888770 5.016492 H 42 4.877144 6.067151 6.817529 5.257609 4.604148 5.848483 H 43 4.674547 6.049704 6.622586 4.755696 4.262602 5.210929 H 44 4.989110 6.196752 6.786824 5.386430 4.203211 5.233939 H 45 3.188260 4.131325 4.866146 3.943158 2.707134 4.096713 C 46 2.528649 3.747419 4.511410 2.808380 2.972111 4.223090 H 47 3.480086 4.542667 5.389373 3.783124 3.989764 5.291672 H 48 2.771982 4.100260 4.716204 2.609373 3.285387 4.266145 H 49 2.170061 2.553355 3.520423 3.063327 2.881652 4.211952 C 50 3.375885 3.338212 2.852254 3.697107 2.465724 1.446312 C 51 4.113372 3.783165 2.955890 4.157403 3.658331 2.440689 O 52 4.908390 4.189921 3.344942 5.128235 4.579405 3.614823 H 53 5.695040 4.960497 4.044721 5.785404 5.446502 4.374517 H 54 3.724494 3.394729 2.487563 3.546894 3.647532 2.505229 C 55 5.248799 5.178928 4.395734 5.151827 4.538049 3.129400 H 56 5.085069 5.282760 4.569993 4.814150 4.370894 2.920175 C 57 5.689671 5.686701 5.059304 5.822501 4.632160 3.402365 C 58 6.811828 7.019136 6.435505 6.846293 5.626147 4.409235 O 59 7.074365 7.437162 7.016054 7.226163 5.692789 4.730093 H 60 7.370203 7.621743 7.233041 7.654239 5.957937 5.116730 H 61 6.796320 7.133356 6.532473 6.661744 5.695539 4.401292 H 62 7.745964 7.829128 7.179173 7.782592 6.612304 5.371471 H 63 6.235016 6.010854 5.359249 6.481599 5.239285 4.127235 O 64 4.582822 4.731303 4.302419 4.873516 3.351601 2.345597 H 65 3.307614 2.984405 2.656333 3.912512 2.510992 2.104583 C 66 9.345881 9.429609 8.569008 8.738934 8.979560 7.564282 O 67 10.193480 10.284353 9.427784 9.680473 9.643511 8.202791 H 68 11.121418 11.178442 10.303671 10.585483 10.613786 9.172464 C 69 9.141194 8.993316 8.064378 8.587762 8.923424 7.518317 O 70 8.687257 8.519505 7.606890 8.032221 8.704921 7.385736 H 71 9.308368 9.025211 8.095268 8.667332 9.421198 8.134255 H 72 10.159763 9.939868 8.990883 9.626596 9.951749 8.544643 C 73 8.334149 8.071208 7.121682 7.939375 8.014552 6.600096 N 74 9.241538 8.987461 8.059270 8.957922 8.713185 7.284072 H 75 9.700863 9.582304 8.683461 9.364383 9.096647 7.648358 H 76 10.032181 9.669709 8.719794 9.775961 9.555122 8.147978 1 0 C 31 O 32 H 33 H 34 C 35 O 36 ------------------------------------------------------------------------------ H 77 8.841709 8.577133 7.680004 8.669377 8.192949 6.790088 H 78 8.317858 7.874247 6.893843 7.971284 8.135100 6.783352 C 79 6.954498 6.839067 5.937829 6.554733 6.560279 5.129143 O 80 6.446188 6.205846 5.316195 6.270029 5.900876 4.499823 H 81 6.354850 6.235567 5.332070 5.847989 6.179647 4.811617 O 82 7.316714 7.471335 6.665302 6.856045 6.739915 5.300447 C 83 8.111473 8.358994 7.571941 7.488910 7.675286 6.287885 C 84 8.767582 9.218134 8.523277 8.141499 8.169059 6.845171 N 85 7.906512 8.548618 7.974209 7.294040 7.213416 6.002210 H 86 6.980380 7.605663 7.042410 6.439002 6.223626 4.989807 H 87 7.824661 8.556507 8.034723 7.107159 7.269454 6.156930 H 88 8.527585 9.242053 8.716895 7.974716 7.700708 6.550924 H 89 9.491272 9.983411 9.302017 8.781916 8.985875 7.705704 H 90 9.399664 9.808675 9.098310 8.864297 8.670283 7.319483 H 91 7.622124 7.899715 7.136931 6.895078 7.366899 6.047425 H 92 9.967407 10.101676 9.260354 9.272643 9.692365 8.314834 1 0 H 37 C 38 H 39 C 40 N 41 H 42 ------------------------------------------------------------------------------ H 37 0.000000 C 38 2.160586 0.000000 H 39 3.071541 1.094615 0.000000 C 40 2.797298 1.545899 2.188734 0.000000 N 41 4.157538 2.548787 2.837581 1.501344 0.000000 H 42 4.768911 3.432711 3.776553 2.085574 1.035512 0.000000 H 43 4.747375 2.823089 2.696690 2.134999 1.040125 1.684802 H 44 4.313679 2.815146 3.215371 2.124368 1.054763 1.666569 H 45 2.537379 2.156484 3.073020 1.093765 2.090544 2.373424 C 46 3.450594 2.521557 2.776509 1.530825 2.469094 2.654974 H 47 4.322994 3.467164 3.737416 2.160626 2.610561 2.357944 H 48 4.026245 2.722633 2.526686 2.176111 2.820124 3.147307 H 49 2.780816 3.388965 4.088169 2.694404 4.004426 4.062194 C 50 2.504714 3.650674 4.021902 4.903575 6.143735 6.941980 C 51 3.865756 4.902942 5.055953 6.163124 7.436414 8.234402 O 52 4.505125 5.964540 6.277990 7.085317 8.432664 9.156647 H 53 5.457176 6.799378 7.014011 7.966505 9.300712 10.046534 H 54 4.076029 4.905097 4.915797 6.087670 7.388992 8.154163 C 55 4.828721 5.458550 5.439760 6.894557 7.988803 8.888077 H 56 4.875654 5.061515 4.843616 6.549768 7.535661 8.474602 C 57 4.664490 5.399611 5.567181 6.830446 7.824867 8.732968 C 58 5.744079 6.048930 6.067636 7.540434 8.310765 9.281179 O 59 5.696852 5.835194 5.945102 7.247453 7.831203 8.792684 H 60 5.777130 6.181044 6.450089 7.503247 8.115998 9.027625 H 61 6.012242 5.999630 5.821309 7.536010 8.244015 9.247025 H 62 6.673848 7.114329 7.147459 8.595529 9.386287 10.349395 H 63 5.083695 6.148646 6.442777 7.491354 8.549287 9.408266 O 64 3.297482 4.084702 4.415961 5.458803 6.470727 7.349763 H 65 2.113553 3.849684 4.462074 4.844599 6.167601 6.854036 C 66 9.604503 9.534321 9.007449 10.991774 11.825499 12.783834 O 67 10.177435 10.146095 9.676641 11.655529 12.435572 13.425948 H 68 11.150526 11.129421 10.644596 12.633058 13.412476 14.400955 C 69 9.474110 9.711588 9.295288 11.123555 12.116185 13.031018 O 70 9.341419 9.530074 9.061103 10.846585 11.876054 12.739478 H 71 10.024528 10.326575 9.890760 11.603812 12.682937 13.519824 H 72 10.461931 10.775054 10.380361 12.188677 13.195966 14.110297 C 73 8.430091 8.925470 8.664053 10.346361 11.417099 12.323541 N 74 9.010917 9.569199 9.379122 11.040635 12.059432 12.996455 H 75 9.451320 9.809417 9.540209 11.317338 12.237933 13.206664 H 76 9.801082 10.483395 10.332534 11.933036 12.993969 13.915641 H 77 8.392339 9.057701 8.963370 10.527997 11.548394 12.481934 H 78 8.488421 9.196002 9.012888 10.548080 11.715499 12.575561 C 79 7.034799 7.405031 7.125587 8.841126 9.883740 10.799008 O 80 6.179634 6.873011 6.800638 8.295161 9.406882 10.302008 H 81 6.755396 7.066836 6.730634 8.428354 9.512143 10.388209 O 82 7.298021 7.296619 6.885713 8.796709 9.658403 10.629380 1 0 H 37 C 38 H 39 C 40 N 41 H 42 ------------------------------------------------------------------------------ C 83 8.360109 8.106697 7.532497 9.566264 10.338766 11.305964 C 84 8.880467 8.325902 7.665673 9.793056 10.363668 11.362247 N 85 7.968363 7.156601 6.438700 8.595419 9.044422 10.048937 H 86 6.946043 6.230465 5.585124 7.705047 8.234813 9.245070 H 87 8.121956 7.121126 6.288616 8.475952 8.864391 9.839279 H 88 8.408153 7.489672 6.785149 8.916670 9.229163 10.245859 H 89 9.759023 9.078463 8.335484 10.498287 11.007548 11.990696 H 90 9.287995 8.830461 8.249079 10.335294 10.888540 11.906255 H 91 8.143490 7.803421 7.159383 9.191109 9.982347 10.913707 H 92 10.388352 10.182961 9.571264 11.604207 12.389475 13.336754 1 0 H 43 H 44 H 45 C 46 H 47 H 48 ------------------------------------------------------------------------------ H 43 0.000000 H 44 1.703459 0.000000 H 45 2.988968 2.394376 0.000000 C 46 2.743945 3.401501 2.157804 0.000000 H 47 2.928469 3.588542 2.546557 1.088186 0.000000 H 48 2.679373 3.794444 3.068974 1.091905 1.756433 0.000000 H 49 4.634606 4.641816 2.375584 2.175606 2.522163 3.083792 C 50 6.464209 6.221925 4.935283 5.416118 6.439398 5.604196 C 51 7.649733 7.609213 6.287516 6.423511 7.465406 6.459642 O 52 8.763181 8.579063 7.027058 7.322983 8.304025 7.496051 H 53 9.572553 9.463302 7.965082 8.144897 9.139679 8.238187 H 54 7.517100 7.705515 6.330702 6.098836 7.134499 6.015486 C 55 8.089796 8.043991 7.121462 7.323159 8.399432 7.240885 H 56 7.509156 7.624874 6.933797 6.953020 8.040858 6.732486 C 57 8.035849 7.686773 6.911773 7.548506 8.591311 7.615779 C 58 8.413475 8.053010 7.715053 8.391801 9.430086 8.366186 O 59 7.980214 7.407830 7.359772 8.311881 9.286788 8.366443 H 60 8.379832 7.629969 7.471121 8.630049 9.569888 8.802224 H 61 8.212929 8.054464 7.861733 8.298255 9.353325 8.131763 H 62 9.502381 9.111020 8.729234 9.430844 10.472299 9.414438 H 63 8.853619 8.385407 7.437587 8.207481 9.222039 8.373513 O 64 6.766997 6.327165 5.483349 6.267923 7.280190 6.439495 H 65 6.646248 6.238109 4.644838 5.352514 6.290397 5.738932 C 66 11.540752 11.976140 11.545796 11.152690 12.213304 10.643098 O 67 12.184660 12.471590 12.156127 11.978544 13.053091 11.527849 H 68 13.144032 13.458042 13.141186 12.924366 13.995910 12.452732 C 69 11.925008 12.323178 11.590949 11.184925 12.243729 10.751020 O 70 11.647770 12.202709 11.365125 10.715520 11.737515 10.219416 H 71 12.477175 13.038994 12.092132 11.405468 12.409779 10.926971 H 72 13.016465 13.390268 12.630288 12.249612 13.307265 11.828729 C 73 11.348068 11.567546 10.694285 10.508402 11.580067 10.211151 N 74 12.035998 12.085304 11.318584 11.381231 12.464094 11.153314 H 75 12.148820 12.228705 11.656715 11.709281 12.797090 11.422690 H 76 13.000498 13.023589 12.168493 12.247371 13.324017 12.046917 H 77 11.594232 11.510889 10.731946 10.973208 12.052694 10.829911 H 78 11.707604 11.912547 10.831483 10.622621 11.673926 10.381009 C 79 9.807189 10.036073 9.223553 9.043594 10.122704 8.742799 O 80 9.475342 9.482068 8.524091 8.630804 9.706012 8.500507 H 81 9.401164 9.775707 8.865899 8.459667 9.520318 8.100276 O 82 9.478794 9.739016 9.276803 9.122393 10.204192 8.737312 C 83 10.027088 10.485918 10.165369 9.769564 10.826714 9.240829 C 84 9.963885 10.423514 10.454807 10.126222 11.159085 9.548516 N 85 8.602300 9.078699 9.305896 9.002616 10.008407 8.410822 H 86 7.872285 8.260070 8.365924 8.159822 9.188651 7.642473 H 87 8.327182 8.986550 9.275458 8.757651 9.724573 8.064380 H 88 8.770380 9.162195 9.617898 9.454313 10.434626 8.885457 1 0 H 43 H 44 H 45 C 46 H 47 H 48 ------------------------------------------------------------------------------ H 89 10.527477 11.111190 11.224453 10.748473 11.753076 10.088527 H 90 10.539752 10.853868 10.931928 10.792339 11.836426 10.283434 H 91 9.624197 10.233733 9.850647 9.239278 10.272673 8.639501 H 92 12.030096 12.587606 12.225288 11.680584 12.718098 11.089729 1 0 H 49 C 50 C 51 O 52 H 53 H 54 ------------------------------------------------------------------------------ H 49 0.000000 C 50 4.931329 0.000000 C 51 5.905293 1.538579 0.000000 O 52 6.411825 2.423523 1.432392 0.000000 H 53 7.293147 3.267056 1.975567 0.993852 0.000000 H 54 5.684009 2.190473 1.092603 2.091943 2.425889 0.000000 C 55 7.117574 2.372396 1.527463 2.442592 2.553322 2.183702 H 56 7.069602 2.684271 2.133334 3.355219 3.498328 2.401179 C 57 7.279475 2.394795 2.382218 2.949130 3.285670 3.346241 C 58 8.416536 3.722503 3.780684 4.440238 4.628054 4.605229 O 59 8.433624 4.187455 4.705030 5.378913 5.743520 5.557224 H 60 8.552406 4.384907 4.988727 5.436738 5.845820 5.944042 H 61 8.555550 4.012296 3.939145 4.836914 4.952366 4.551807 H 62 9.352059 4.534978 4.361560 4.764412 4.772486 5.215705 H 63 7.675413 2.863389 2.717806 2.714299 2.983937 3.778870 O 64 5.999463 1.452249 2.373689 3.140358 3.826966 3.253668 H 65 4.456173 1.101790 2.205267 2.503503 3.481892 2.814822 C 66 11.485516 7.370142 6.270604 6.905607 6.327878 6.154478 O 67 12.283924 7.866697 6.863720 7.408971 6.830119 6.957042 H 68 13.223962 8.822474 7.768042 8.241055 7.599920 7.832649 C 69 11.250564 7.157461 5.842736 6.215976 5.487298 5.678017 O 70 10.807354 7.199048 5.839544 6.273997 5.581318 5.413731 H 71 11.388782 7.886264 6.457704 6.724732 5.953435 6.007260 H 72 12.249141 8.100270 6.748211 6.967774 6.158227 6.625084 C 73 10.361407 6.008552 4.661872 4.861554 4.100762 4.695791 N 74 11.191244 6.517521 5.324736 5.381993 4.643870 5.632055 H 75 11.689706 6.994486 5.914552 6.150484 5.493206 6.213176 H 76 11.943682 7.299172 6.052392 5.905991 5.078603 6.358978 H 77 10.701882 5.894903 4.823200 4.807124 4.156468 5.317463 H 78 10.279932 6.097210 4.634978 4.564251 3.679931 4.613473 C 79 9.008965 4.666813 3.428391 3.992886 3.477363 3.454402 O 80 8.350100 3.693292 2.485270 2.824722 2.387644 2.920404 H 81 8.459060 4.559010 3.260534 3.949185 3.494497 2.940104 O 82 9.390445 5.056842 4.158115 4.998274 4.666578 4.243854 C 83 10.245906 6.270801 5.362860 6.256094 5.875092 5.229074 C 84 10.846920 6.964965 6.330731 7.345824 7.082943 6.288167 N 85 9.904936 6.340760 6.011012 7.208131 7.148760 5.977937 H 86 8.961717 5.307056 5.060124 6.294907 6.320562 5.086438 H 87 9.822128 6.697213 6.395115 7.664718 7.636936 6.204171 H 88 10.437026 6.879140 6.704770 7.891548 7.877161 6.780284 H 89 11.585890 7.926471 7.267497 8.295920 8.002180 7.122078 H 90 11.435337 7.277849 6.674927 7.584337 7.294243 6.794751 H 91 9.784131 6.213740 5.288493 6.265709 5.926379 4.937742 H 92 12.129604 8.246592 7.153194 7.836069 7.258108 6.923120 1 0 C 55 H 56 C 57 C 58 O 59 H 60 ------------------------------------------------------------------------------ C 55 0.000000 H 56 1.090210 0.000000 C 57 1.524004 2.134142 0.000000 C 58 2.541768 2.676167 1.543710 0.000000 O 59 3.721599 3.744670 2.472072 1.430307 0.000000 H 60 4.173147 4.407730 2.725552 2.033045 0.998516 0.000000 H 61 2.558099 2.272110 2.169925 1.090875 2.055437 2.912237 H 62 3.053971 3.372413 2.159425 1.090553 2.072172 2.384780 H 63 2.164344 3.047176 1.094118 2.183486 3.001525 2.914836 O 64 2.285920 2.585968 1.450461 2.505039 2.764026 2.939947 H 65 3.286901 3.750743 3.122073 4.515525 4.837668 4.831927 C 66 5.131977 4.787706 6.118669 5.804933 7.053444 7.795028 O 67 5.544380 5.304966 6.226209 5.634329 6.805539 7.493574 H 68 6.484089 6.278318 7.172741 6.579012 7.736747 8.397988 C 69 4.932568 4.854045 6.066783 6.095156 7.470006 8.091605 O 70 5.228176 5.057135 6.574214 6.825920 8.187917 8.840965 H 71 5.965279 5.902296 7.313217 7.642586 9.031526 9.635467 H 72 5.847585 5.864329 6.898335 6.883923 8.261256 8.830522 C 73 3.752400 3.956966 4.805846 5.013828 6.437026 6.940825 N 74 4.201242 4.539107 4.821310 4.734372 6.100603 6.503732 H 75 4.633908 4.779369 5.165746 4.776509 6.066366 6.556214 H 76 5.055372 5.492025 5.629765 5.606689 6.946831 7.260353 H 77 3.661800 4.157931 4.021853 3.946701 5.285224 5.592995 H 78 4.040012 4.429336 5.143806 5.618417 7.046688 7.453521 C 79 2.417488 2.441601 3.643367 3.951414 5.342332 5.932882 O 80 1.444748 2.093066 2.482575 3.145065 4.532222 4.944350 H 81 2.663143 2.517217 4.115326 4.638939 5.959214 6.577022 O 82 2.855272 2.425134 3.775608 3.548528 4.816380 5.575024 C 83 4.203602 3.608913 5.193594 4.866717 6.023963 6.854924 C 84 5.059689 4.316539 5.749212 5.050413 5.945496 6.859774 N 85 4.834817 3.903748 5.379199 4.658531 5.300859 6.280946 H 86 3.917969 2.949767 4.428885 3.825528 4.485680 5.459443 H 87 5.390355 4.378333 6.061682 5.488929 6.085354 7.073627 H 88 5.466758 4.576326 5.762350 4.806893 5.218711 6.202174 H 89 6.066274 5.290082 6.822602 6.137009 6.990272 7.917704 H 90 5.271350 4.667602 5.734721 4.818637 5.666593 6.533981 H 91 4.375316 3.677836 5.553699 5.446833 6.578199 7.424432 H 92 6.088225 5.651802 7.129627 6.801364 8.002290 8.785079 1 0 H 61 H 62 H 63 O 64 H 65 C 66 ------------------------------------------------------------------------------ H 61 0.000000 H 62 1.758057 0.000000 H 63 3.024092 2.342671 0.000000 O 64 2.997691 3.379618 2.088970 0.000000 H 65 4.964154 5.246954 3.271853 2.114587 0.000000 C 66 5.050244 5.645522 6.603128 7.185681 8.348068 0.000000 O 67 4.959945 5.255364 6.616909 7.433379 8.830618 1.438855 H 68 5.935001 6.130888 7.504714 8.407033 9.769653 1.993831 C 69 5.539818 5.880293 6.364684 7.170611 8.020788 1.554535 O 70 6.227456 6.795568 6.943835 7.477482 8.034974 2.432930 H 71 7.111994 7.549154 7.581972 8.235144 8.650236 3.197397 H 72 6.394174 6.531863 7.081799 8.079791 8.918644 2.182047 C 73 4.677842 4.749488 4.956616 5.985788 6.794692 2.562670 N 74 4.555405 4.159636 4.798311 6.188358 7.265413 3.072147 H 75 4.446948 4.177272 5.277677 6.531373 7.825135 2.597197 H 76 5.525051 4.936948 5.452219 7.010490 7.963002 3.732404 H 77 3.967432 3.286380 3.882613 5.438832 6.589490 3.842208 H 78 5.424865 5.359917 5.135136 6.259406 6.752324 3.514114 C 79 3.519279 3.993472 4.051821 4.668596 5.555895 2.915637 O 80 3.107752 3.183312 2.686988 3.609814 4.468561 4.237268 H 81 4.155688 4.867348 4.603479 4.868824 5.435564 3.293004 O 82 2.786764 3.658185 4.425611 4.765152 6.073346 2.443523 C 83 3.971615 4.970401 5.880855 6.075496 7.313887 1.547748 C 84 4.026138 5.189937 6.539859 6.544021 8.050927 2.523326 N 85 3.567762 5.081765 6.326114 5.884342 7.440360 3.861474 H 86 2.750450 4.392483 5.420768 4.852076 6.404522 4.124534 H 87 4.406631 6.002459 7.051199 6.406979 7.791586 4.309104 H 88 3.748312 5.195514 6.702298 6.242702 7.961272 4.573614 H 89 5.102663 6.269118 7.618133 7.574640 9.017225 2.799704 H 90 3.872348 4.770786 6.434278 6.668111 8.339228 2.736814 H 91 4.545358 5.705479 6.297575 6.246909 7.248441 2.178106 H 92 5.980151 6.686065 7.659007 8.126320 9.240055 1.095769 1 0 O 67 H 68 C 69 O 70 H 71 H 72 ------------------------------------------------------------------------------ O 67 0.000000 H 68 0.999224 0.000000 C 69 2.465568 2.815115 0.000000 O 70 3.698286 4.013535 1.434399 0.000000 H 71 4.328562 4.467238 1.986922 0.996551 0.000000 H 72 2.671454 2.643344 1.097498 2.073383 2.136670 0.000000 C 73 3.057092 3.647283 1.548788 2.420054 2.919802 2.175941 N 74 2.813752 3.330419 2.502131 3.746040 4.159410 2.683439 H 75 1.938877 2.477799 2.553404 3.941862 4.450386 2.703172 H 76 3.392715 3.646752 2.935442 4.144891 4.327904 2.734260 H 77 3.511168 4.140496 3.409020 4.544388 5.017345 3.716243 H 78 4.070775 4.543086 2.189591 2.631344 2.819749 2.557993 C 79 3.565511 4.407016 2.517100 2.949740 3.721947 3.470558 O 80 4.599594 5.457798 3.780225 4.259218 4.906777 4.583734 H 81 4.266746 5.055477 2.791953 2.649657 3.422207 3.813304 O 82 2.905262 3.875170 2.884736 3.502756 4.426302 3.856244 C 83 2.411669 3.251292 2.569113 3.020874 3.987115 3.509997 C 84 2.773243 3.530597 3.913787 4.451310 5.386565 4.690247 N 85 4.169820 4.992023 5.067038 5.420627 6.405718 5.967538 H 86 4.486431 5.407172 5.086152 5.411984 6.407104 6.064095 H 87 4.840270 5.591926 5.485382 5.596392 6.567137 6.409653 H 88 4.604074 5.374745 5.871522 6.354462 7.328695 6.699359 H 89 3.132340 3.641853 4.281753 4.672301 5.542966 4.945945 H 90 2.387809 3.130944 4.142034 4.975566 5.858256 4.767795 H 91 3.358152 4.082474 2.867614 2.763762 3.744035 3.874438 H 92 2.075975 2.211170 2.164051 2.607890 3.244156 2.533768 1 0 C 73 N 74 H 75 H 76 H 77 H 78 ------------------------------------------------------------------------------ C 73 0.000000 N 74 1.515987 0.000000 H 75 2.105179 1.037292 0.000000 H 76 2.141285 1.041109 1.692983 0.000000 H 77 2.154337 1.052576 1.669734 1.678767 0.000000 H 78 1.096556 2.132342 2.970000 2.349383 2.631288 0.000000 C 79 1.544726 2.509120 2.892798 3.402814 2.610377 2.171697 O 80 2.423807 2.853868 3.443680 3.654297 2.413468 2.683258 H 81 2.188634 3.468554 3.873219 4.260179 3.653861 2.498935 O 82 2.465981 2.966551 2.833908 3.987635 3.058098 3.406325 C 83 2.976727 3.633218 3.257759 4.538902 4.063841 3.953232 C 84 4.352390 4.659489 4.023877 5.570140 4.975185 5.392582 N 85 5.234881 5.606455 5.095113 6.600045 5.697563 6.209869 H 86 4.963463 5.372691 5.019869 6.404554 5.311691 5.864717 H 87 5.804409 6.364308 5.897335 7.343860 6.525635 6.719812 H 88 6.004891 6.168831 5.557225 7.148031 6.185958 7.019417 H 89 5.032044 5.408562 4.721443 6.235403 5.857835 6.041466 H 90 4.449844 4.388013 3.595575 5.257469 4.638483 5.540589 H 91 3.393109 4.378348 4.169005 5.241619 4.827463 4.185055 H 92 3.492326 4.073116 3.571801 4.610400 4.904676 4.320313 0 C 79 O 80 H 81 O 82 C 83 C 84 ------------------------------------------------------------------------------ C 79 0.000000 O 80 1.443278 0.000000 H 81 1.100936 2.076546 0.000000 O 82 1.457086 2.379775 2.087266 0.000000 C 83 2.454888 3.709297 2.695556 1.457565 0.000000 C 84 3.785302 4.814714 4.106320 2.441608 1.540144 0.000000 N 85 4.263061 5.029042 4.444773 2.897417 2.504767 1.500671 H 86 3.768259 4.314999 3.936293 2.512951 2.637716 2.172717 H 87 4.805218 5.659811 4.765855 3.572552 2.955684 2.092883 H 88 5.084182 5.718949 5.382463 3.660886 3.366823 2.087521 H 89 4.630003 5.780746 4.823391 3.404993 2.195823 1.093261 H 90 4.060353 4.928751 4.628894 2.692956 2.167997 1.094479 H 91 2.726034 4.031831 2.502589 2.098383 1.094748 2.170776 H 92 3.872294 5.253317 4.044685 3.383531 2.168426 2.815432 1 0 N 85 H 86 H 87 H 88 H 89 H 90 ------------------------------------------------------------------------------ N 85 0.000000 H 86 1.049286 0.000000 H 87 1.028468 1.670136 0.000000 H 88 1.044043 1.699479 1.654046 0.000000 H 89 2.106745 2.999987 2.265377 2.545574 0.000000 H 90 2.121815 2.685649 2.936683 2.272565 1.771112 0.000000 H 91 2.759692 2.843896 2.842551 3.759669 2.527336 3.071870 H 92 4.195503 4.653741 4.440670 4.890580 2.652150 3.170192 0 H 91 H 92 ------------------------------ H 91 0.000000 H 92 2.453062 0.000000 CYCLE: 1 TIME: 1.19 TIME LEFT: 3594.2 GRAD.: 589.495 HEAT: 557.9808 CYCLE: 2 TIME: 0.94 TIME LEFT: 3593.2 GRAD.: 627.983 HEAT: 550.9504 CYCLE: 3 TIME: 1.00 TIME LEFT: 3592.2 GRAD.: 464.987 HEAT: 538.2003 CYCLE: 4 TIME: 1.55 TIME LEFT: 3590.7 GRAD.: 506.022 HEAT: 526.2556 CYCLE: 5 TIME: 0.96 TIME LEFT: 3589.7 GRAD.: 218.703 HEAT: 518.5996 CYCLE: 6 TIME: 0.98 TIME LEFT: 3588.8 GRAD.: 133.572 HEAT: 515.1402 CYCLE: 7 TIME: 0.99 TIME LEFT: 3587.8 GRAD.: 150.047 HEAT: 512.9133 CYCLE: 8 TIME: 1.12 TIME LEFT: 3586.6 GRAD.: 147.753 HEAT: 510.7668 CYCLE: 9 TIME: 1.08 TIME LEFT: 3585.6 GRAD.: 149.821 HEAT: 507.5224 CYCLE: 10 TIME: 1.14 TIME LEFT: 3584.4 GRAD.: 111.309 HEAT: 505.2764 CYCLE: 11 TIME: 1.04 TIME LEFT: 3583.4 GRAD.: 102.710 HEAT: 504.0798 CYCLE: 12 TIME: 0.65 TIME LEFT: 3582.7 GRAD.: 101.192 HEAT: 502.0353 CYCLE: 13 TIME: 1.11 TIME LEFT: 3581.6 GRAD.: 89.516 HEAT: 500.1693 CYCLE: 14 TIME: 0.99 TIME LEFT: 3580.6 GRAD.: 93.638 HEAT: 499.2583 CYCLE: 15 TIME: 0.95 TIME LEFT: 3579.7 GRAD.: 79.752 HEAT: 498.3961 CYCLE: 16 TIME: 0.98 TIME LEFT: 3578.7 GRAD.: 56.619 HEAT: 497.4409 CYCLE: 17 TIME: 0.63 TIME LEFT: 3578.1 GRAD.: 84.495 HEAT: 496.6374 CYCLE: 18 TIME: 0.65 TIME LEFT: 3577.4 GRAD.: 119.611 HEAT: 495.7469 CYCLE: 19 TIME: 0.61 TIME LEFT: 3576.8 GRAD.: 82.689 HEAT: 494.7416 CYCLE: 20 TIME: 0.60 TIME LEFT: 3576.2 GRAD.: 74.471 HEAT: 493.9844 CYCLE: 21 TIME: 0.60 TIME LEFT: 3575.6 GRAD.: 58.664 HEAT: 492.7146 CYCLE: 22 TIME: 0.65 TIME LEFT: 3575.0 GRAD.: 59.453 HEAT: 492.6204 CYCLE: 23 TIME: 0.56 TIME LEFT: 3574.4 GRAD.: 40.122 HEAT: 490.7684 CYCLE: 24 TIME: 0.59 TIME LEFT: 3573.8 GRAD.: 42.343 HEAT: 489.9593 CYCLE: 25 TIME: 0.60 TIME LEFT: 3573.2 GRAD.: 56.515 HEAT: 489.1201 CYCLE: 26 TIME: 0.63 TIME LEFT: 3572.6 GRAD.: 59.604 HEAT: 487.9698 CYCLE: 27 TIME: 0.65 TIME LEFT: 3571.9 GRAD.: 75.959 HEAT: 487.2732 CYCLE: 28 TIME: 0.63 TIME LEFT: 3571.3 GRAD.: 79.195 HEAT: 485.8898 CYCLE: 29 TIME: 0.60 TIME LEFT: 3570.7 GRAD.: 87.747 HEAT: 484.7550 CYCLE: 30 TIME: 0.65 TIME LEFT: 3570.0 GRAD.: 59.060 HEAT: 484.1988 CYCLE: 31 TIME: 0.59 TIME LEFT: 3569.5 GRAD.: 57.664 HEAT: 483.3567 CYCLE: 32 TIME: 0.59 TIME LEFT: 3568.9 GRAD.: 36.643 HEAT: 482.4830 CYCLE: 33 TIME: 1.06 TIME LEFT: 3567.8 GRAD.: 52.174 HEAT: 480.9005 CYCLE: 34 TIME: 0.71 TIME LEFT: 3567.1 GRAD.: 48.683 HEAT: 480.0443 CYCLE: 35 TIME: 0.62 TIME LEFT: 3566.5 GRAD.: 97.829 HEAT: 479.1275 CYCLE: 36 TIME: 0.64 TIME LEFT: 3565.8 GRAD.: 61.812 HEAT: 478.8172 CYCLE: 37 TIME: 0.59 TIME LEFT: 3565.2 GRAD.: 36.159 HEAT: 478.2089 CYCLE: 38 TIME: 0.64 TIME LEFT: 3564.6 GRAD.: 28.773 HEAT: 477.9871 CYCLE: 39 TIME: 0.60 TIME LEFT: 3564.0 GRAD.: 30.496 HEAT: 477.6109 CYCLE: 40 TIME: 0.57 TIME LEFT: 3563.4 GRAD.: 24.263 HEAT: 477.3423 CYCLE: 41 TIME: 0.70 TIME LEFT: 3562.7 GRAD.: 30.684 HEAT: 477.1999 CYCLE: 42 TIME: 0.60 TIME LEFT: 3562.1 GRAD.: 41.239 HEAT: 476.5810 CYCLE: 43 TIME: 0.64 TIME LEFT: 3561.5 GRAD.: 38.360 HEAT: 475.9110 CYCLE: 44 TIME: 0.64 TIME LEFT: 3560.9 GRAD.: 37.307 HEAT: 475.4455 CYCLE: 45 TIME: 0.63 TIME LEFT: 3560.2 GRAD.: 38.766 HEAT: 475.2542 CYCLE: 46 TIME: 0.59 TIME LEFT: 3559.6 GRAD.: 27.422 HEAT: 474.8224 CYCLE: 47 TIME: 0.64 TIME LEFT: 3559.0 GRAD.: 29.856 HEAT: 474.5710 CYCLE: 48 TIME: 0.64 TIME LEFT: 3558.4 GRAD.: 38.037 HEAT: 474.3708 CYCLE: 49 TIME: 0.56 TIME LEFT: 3557.8 GRAD.: 23.564 HEAT: 474.1418 CYCLE: 50 TIME: 1.06 TIME LEFT: 3556.7 GRAD.: 27.504 HEAT: 473.8291 CYCLE: 51 TIME: 0.64 TIME LEFT: 3556.1 GRAD.: 20.499 HEAT: 473.6851 CYCLE: 52 TIME: 0.63 TIME LEFT: 3555.5 GRAD.: 22.799 HEAT: 473.4681 CYCLE: 53 TIME: 0.63 TIME LEFT: 3554.8 GRAD.: 21.770 HEAT: 473.2539 CYCLE: 54 TIME: 0.64 TIME LEFT: 3554.2 GRAD.: 24.371 HEAT: 473.0252 CYCLE: 55 TIME: 0.64 TIME LEFT: 3553.6 GRAD.: 23.880 HEAT: 472.7815 CYCLE: 56 TIME: 0.62 TIME LEFT: 3552.9 GRAD.: 21.403 HEAT: 472.5934 CYCLE: 57 TIME: 0.64 TIME LEFT: 3552.3 GRAD.: 23.453 HEAT: 472.4168 CYCLE: 58 TIME: 0.64 TIME LEFT: 3551.7 GRAD.: 28.165 HEAT: 472.2998 CYCLE: 59 TIME: 0.65 TIME LEFT: 3551.0 GRAD.: 24.674 HEAT: 472.1590 CYCLE: 60 TIME: 0.63 TIME LEFT: 3550.4 GRAD.: 22.809 HEAT: 471.9419 CYCLE: 61 TIME: 1.52 TIME LEFT: 3548.9 GRAD.: 26.812 HEAT: 471.4843 CYCLE: 62 TIME: 0.63 TIME LEFT: 3548.2 GRAD.: 31.270 HEAT: 471.2678 CYCLE: 63 TIME: 0.62 TIME LEFT: 3547.6 GRAD.: 35.795 HEAT: 471.0069 CYCLE: 64 TIME: 0.63 TIME LEFT: 3547.0 GRAD.: 44.322 HEAT: 470.4472 CYCLE: 65 TIME: 1.59 TIME LEFT: 3545.4 GRAD.: 55.875 HEAT: 470.4202 CYCLE: 66 TIME: 1.49 TIME LEFT: 3543.9 GRAD.: 63.207 HEAT: 470.3420 CYCLE: 67 TIME: 1.09 TIME LEFT: 3542.8 GRAD.: 62.260 HEAT: 470.3117 CYCLE: 68 TIME: 1.57 TIME LEFT: 3541.2 GRAD.: 3565.782 HEAT: 470.2830 TEST ON X SATISFIED HOWEVER, A COMPONENT OF GRADIENT IS LARGER THAN 0.20 CYCLE: 69 TIME: 2.19 TIME LEFT: 3539.1 GRAD.: 56.484 HEAT: 470.2636 TEST ON X SATISFIED HOWEVER, A COMPONENT OF GRADIENT IS LARGER THAN 0.20 CYCLE: 70 TIME: 1.15 TIME LEFT: 3537.9 GRAD.: 55.009 HEAT: 470.2588 CYCLE: 71 TIME: 1.48 TIME LEFT: 3536.4 GRAD.: 60.229 HEAT: 470.1743 CYCLE: 72 TIME: 1.07 TIME LEFT: 3535.3 GRAD.: 55.127 HEAT: 470.1009 CYCLE: 73 TIME: 1.09 TIME LEFT: 3534.3 GRAD.: 53.064 HEAT: 469.9750 CYCLE: 74 TIME: 1.09 TIME LEFT: 3533.2 GRAD.: 46.835 HEAT: 469.8591 CYCLE: 75 TIME: 1.04 TIME LEFT: 3532.1 GRAD.: 39.774 HEAT: 469.6714 CYCLE: 76 TIME: 1.06 TIME LEFT: 3531.1 GRAD.: 38.610 HEAT: 469.5807 CYCLE: 77 TIME: 1.09 TIME LEFT: 3530.0 GRAD.: 45.611 HEAT: 469.2990 CYCLE: 78 TIME: 1.22 TIME LEFT: 3528.8 GRAD.: 57.866 HEAT: 469.0297 CYCLE: 79 TIME: 1.17 TIME LEFT: 3527.6 GRAD.: 86.534 HEAT: 468.5953 CYCLE: 80 TIME: 1.17 TIME LEFT: 3526.4 GRAD.: 109.415 HEAT: 468.1559 CYCLE: 81 TIME: 1.62 TIME LEFT: 3524.8 GRAD.: 109.975 HEAT: 467.9653 CYCLE: 82 TIME: 0.97 TIME LEFT: 3523.8 GRAD.: 98.258 HEAT: 467.7287 CYCLE: 83 TIME: 1.10 TIME LEFT: 3522.7 GRAD.: 94.627 HEAT: 467.6449 CYCLE: 84 TIME: 1.04 TIME LEFT: 3521.7 GRAD.: 68.621 HEAT: 467.2318 CYCLE: 85 TIME: 1.10 TIME LEFT: 3520.6 GRAD.: 59.535 HEAT: 467.1486 CYCLE: 86 TIME: 1.06 TIME LEFT: 3519.5 GRAD.: 53.102 HEAT: 467.0172 CYCLE: 87 TIME: 1.11 TIME LEFT: 3518.4 GRAD.: 42.985 HEAT: 466.9150 CYCLE: 88 TIME: 0.98 TIME LEFT: 3517.4 GRAD.: 38.053 HEAT: 466.8400 CYCLE: 89 TIME: 1.07 TIME LEFT: 3516.4 GRAD.: 37.269 HEAT: 466.7270 CYCLE: 90 TIME: 1.07 TIME LEFT: 3515.3 GRAD.: 34.497 HEAT: 466.6464 CYCLE: 91 TIME: 0.99 TIME LEFT: 3514.3 GRAD.: 39.691 HEAT: 466.5390 CYCLE: 92 TIME: 1.07 TIME LEFT: 3513.2 GRAD.: 44.609 HEAT: 466.3874 CYCLE: 93 TIME: 1.05 TIME LEFT: 3512.2 GRAD.: 46.219 HEAT: 466.3147 CYCLE: 94 TIME: 1.06 TIME LEFT: 3511.1 GRAD.: 45.173 HEAT: 466.2323 CYCLE: 95 TIME: 1.08 TIME LEFT: 3510.0 GRAD.: 37.318 HEAT: 466.0722 CYCLE: 96 TIME: 1.08 TIME LEFT: 3509.0 GRAD.: 33.333 HEAT: 465.8874 CYCLE: 97 TIME: 1.11 TIME LEFT: 3507.9 GRAD.: 31.462 HEAT: 465.7481 CYCLE: 98 TIME: 1.04 TIME LEFT: 3506.8 GRAD.: 31.922 HEAT: 465.7036 CYCLE: 99 TIME: 0.69 TIME LEFT: 3506.1 GRAD.: 35.838 HEAT: 465.5898 CYCLE: 100 TIME: 0.97 TIME LEFT: 3505.2 GRAD.: 33.603 HEAT: 465.4639 CYCLE: 101 TIME: 0.70 TIME LEFT: 3504.5 GRAD.: 33.690 HEAT: 465.3520 CYCLE: 102 TIME: 0.95 TIME LEFT: 3503.5 GRAD.: 29.813 HEAT: 465.2616 CYCLE: 103 TIME: 1.15 TIME LEFT: 3502.4 GRAD.: 25.513 HEAT: 465.0896 CYCLE: 104 TIME: 0.58 TIME LEFT: 3501.8 GRAD.: 23.181 HEAT: 464.8904 CYCLE: 105 TIME: 0.58 TIME LEFT: 3501.2 GRAD.: 23.000 HEAT: 464.6226 CYCLE: 106 TIME: 0.61 TIME LEFT: 3500.6 GRAD.: 25.508 HEAT: 464.3748 CYCLE: 107 TIME: 0.58 TIME LEFT: 3500.0 GRAD.: 21.997 HEAT: 464.0866 CYCLE: 108 TIME: 0.58 TIME LEFT: 3499.4 GRAD.: 22.122 HEAT: 463.8968 CYCLE: 109 TIME: 0.62 TIME LEFT: 3498.8 GRAD.: 17.705 HEAT: 463.7721 CYCLE: 110 TIME: 0.61 TIME LEFT: 3498.2 GRAD.: 16.176 HEAT: 463.6967 CYCLE: 111 TIME: 0.58 TIME LEFT: 3497.6 GRAD.: 15.752 HEAT: 463.6057 CYCLE: 112 TIME: 0.59 TIME LEFT: 3497.0 GRAD.: 14.890 HEAT: 463.5243 CYCLE: 113 TIME: 0.62 TIME LEFT: 3496.4 GRAD.: 14.491 HEAT: 463.4672 CYCLE: 114 TIME: 0.57 TIME LEFT: 3495.8 GRAD.: 13.590 HEAT: 463.3912 CYCLE: 115 TIME: 0.60 TIME LEFT: 3495.2 GRAD.: 13.867 HEAT: 463.3038 CYCLE: 116 TIME: 0.59 TIME LEFT: 3494.7 GRAD.: 11.328 HEAT: 463.2357 CYCLE: 117 TIME: 0.59 TIME LEFT: 3494.1 GRAD.: 11.124 HEAT: 463.1761 CYCLE: 118 TIME: 0.56 TIME LEFT: 3493.5 GRAD.: 11.710 HEAT: 463.1331 CYCLE: 119 TIME: 0.57 TIME LEFT: 3492.9 GRAD.: 12.068 HEAT: 463.0996 CYCLE: 120 TIME: 0.60 TIME LEFT: 3492.3 GRAD.: 11.931 HEAT: 463.0606 CYCLE: 121 TIME: 0.59 TIME LEFT: 3491.7 GRAD.: 12.168 HEAT: 463.0053 CYCLE: 122 TIME: 0.59 TIME LEFT: 3491.2 GRAD.: 13.557 HEAT: 462.9463 CYCLE: 123 TIME: 0.60 TIME LEFT: 3490.5 GRAD.: 14.990 HEAT: 462.8718 CYCLE: 124 TIME: 0.58 TIME LEFT: 3490.0 GRAD.: 15.658 HEAT: 462.7957 CYCLE: 125 TIME: 0.58 TIME LEFT: 3489.4 GRAD.: 14.292 HEAT: 462.7221 CYCLE: 126 TIME: 0.59 TIME LEFT: 3488.8 GRAD.: 12.943 HEAT: 462.6579 CYCLE: 127 TIME: 0.61 TIME LEFT: 3488.2 GRAD.: 12.824 HEAT: 462.5862 CYCLE: 128 TIME: 0.64 TIME LEFT: 3487.5 GRAD.: 12.698 HEAT: 462.5085 CYCLE: 129 TIME: 0.64 TIME LEFT: 3486.9 GRAD.: 12.028 HEAT: 462.4437 CYCLE: 130 TIME: 0.60 TIME LEFT: 3486.3 GRAD.: 10.930 HEAT: 462.3783 CYCLE: 131 TIME: 0.63 TIME LEFT: 3485.7 GRAD.: 11.017 HEAT: 462.3459 CYCLE: 132 TIME: 0.60 TIME LEFT: 3485.1 GRAD.: 10.480 HEAT: 462.3153 CYCLE: 133 TIME: 0.59 TIME LEFT: 3484.5 GRAD.: 9.660 HEAT: 462.2728 CYCLE: 134 TIME: 0.60 TIME LEFT: 3483.9 GRAD.: 9.660 HEAT: 462.2269 CYCLE: 135 TIME: 0.64 TIME LEFT: 3483.2 GRAD.: 10.302 HEAT: 462.1920 CYCLE: 136 TIME: 0.61 TIME LEFT: 3482.6 GRAD.: 10.622 HEAT: 462.1501 CYCLE: 137 TIME: 1.11 TIME LEFT: 3481.5 GRAD.: 13.297 HEAT: 462.0928 CYCLE: 138 TIME: 0.87 TIME LEFT: 3480.7 GRAD.: 12.634 HEAT: 462.0413 CYCLE: 139 TIME: 1.49 TIME LEFT: 3479.2 GRAD.: 13.507 HEAT: 461.9664 CYCLE: 140 TIME: 0.63 TIME LEFT: 3478.5 GRAD.: 13.291 HEAT: 461.9266 CYCLE: 141 TIME: 1.11 TIME LEFT: 3477.4 GRAD.: 14.217 HEAT: 461.8394 CYCLE: 142 TIME: 1.10 TIME LEFT: 3476.3 GRAD.: 16.070 HEAT: 461.7690 CYCLE: 143 TIME: 1.07 TIME LEFT: 3475.3 GRAD.: 14.455 HEAT: 461.6818 CYCLE: 144 TIME: 1.10 TIME LEFT: 3474.2 GRAD.: 13.798 HEAT: 461.5826 CYCLE: 145 TIME: 1.09 TIME LEFT: 3473.1 GRAD.: 23.600 HEAT: 461.4936 CYCLE: 146 TIME: 0.64 TIME LEFT: 3472.4 GRAD.: 22.331 HEAT: 461.4098 TEST ON X SATISFIED HOWEVER, A COMPONENT OF GRADIENT IS LARGER THAN 0.20 CYCLE: 147 TIME: 1.59 TIME LEFT: 3470.8 GRAD.: 29.844 HEAT: 461.4015 CYCLE: 148 TIME: 1.08 TIME LEFT: 3469.8 GRAD.: 30.229 HEAT: 461.3954 TEST ON X SATISFIED HOWEVER, A COMPONENT OF GRADIENT IS LARGER THAN 0.20 CYCLE: 149 TIME: 1.10 TIME LEFT: 3468.7 GRAD.: 29.853 HEAT: 461.3910 TEST ON X SATISFIED HOWEVER, A COMPONENT OF GRADIENT IS LARGER THAN 0.20 CYCLE: 150 TIME: 1.71 TIME LEFT: 3467.0 GRAD.: 31.981 HEAT: 461.3882 TEST ON X SATISFIED HOWEVER, A COMPONENT OF GRADIENT IS LARGER THAN 0.20 CYCLE: 151 TIME: 1.29 TIME LEFT: 3465.7 GRAD.: 32.605 HEAT: 461.3855 CYCLE: 152 TIME: 1.23 TIME LEFT: 3464.4 GRAD.: 31.718 HEAT: 461.3812 TEST ON X SATISFIED HOWEVER, A COMPONENT OF GRADIENT IS LARGER THAN 0.20 THERE HAVE BEEN 3 ATTEMPTS TO REDUCE THE GRADIENT. DURING THESE ATTEMPTS THE ENERGY DROPPED BY LESS THAN 0.3 KCAL/MOLE FURTHER CALCULATION IS NOT JUSTIFIED AT THIS TIME. TO CONTINUE, START AGAIN WITH THE WORD "PRECISE" ------------------------------------------------------------------------------- AM1 MMOK GEO-OK PRECISE CHARGE=5 created by wmopcrt() for mopac GRADIENT TEST NOT PASSED, BUT FURTHER WORK NOT JUSTIFIED SCF FIELD WAS ACHIEVED AM1 CALCULATION VERSION 6.00 FINAL HEAT OF FORMATION = 461.37942 KCAL TOTAL ENERGY = -9110.07092 EV ELECTRONIC ENERGY = -94211.71062 EV CORE-CORE REPULSION = 85101.63970 EV GRADIENT NORM = 33.01653 IONIZATION POTENTIAL = 21.04284 NO. OF FILLED LEVELS = 123 MOLECULAR WEIGHT = 620.673 SCF CALCULATIONS = 238 COMPUTATION TIME = 2 MINUTES AND 17.540 SECONDS FINAL POINT AND DERIVATIVES PARAMETER ATOM TYPE VALUE GRADIENT 1 2 O BOND 1.434981 -0.323432 KCAL/ANGSTROM 2 3 C BOND 1.544697 -1.256815 KCAL/ANGSTROM 3 3 C ANGLE 111.653726 2.539847 KCAL/RADIAN 4 4 N BOND 1.492108 -0.413416 KCAL/ANGSTROM 5 4 N ANGLE 113.190520 -0.124720 KCAL/RADIAN 6 4 N DIHEDRAL 42.132420 0.472412 KCAL/RADIAN 7 5 H BOND 1.033211 -0.004294 KCAL/ANGSTROM 8 5 H ANGLE 107.618899 0.028402 KCAL/RADIAN 9 5 H DIHEDRAL 180.001813 -0.161892 KCAL/RADIAN 10 6 H BOND 1.032468 -0.201679 KCAL/ANGSTROM 11 6 H ANGLE 109.714403 -0.335370 KCAL/RADIAN 12 6 H DIHEDRAL 61.170841 0.472006 KCAL/RADIAN 13 7 H BOND 1.021979 -0.097823 KCAL/ANGSTROM 14 7 H ANGLE 110.673897 0.031036 KCAL/RADIAN 15 7 H DIHEDRAL 299.388901 -0.258315 KCAL/RADIAN 16 8 H BOND 1.143115 -0.079141 KCAL/ANGSTROM 17 8 H ANGLE 105.565653 -0.274783 KCAL/RADIAN 18 8 H DIHEDRAL 157.522886 0.202731 KCAL/RADIAN 19 9 C BOND 1.544493 -7.921577 KCAL/ANGSTROM 20 9 C ANGLE 113.979071 -14.451019 KCAL/RADIAN 21 9 C DIHEDRAL 274.532830 -5.014920 KCAL/RADIAN 22 10 O BOND 1.410077 -0.336613 KCAL/ANGSTROM 23 10 O ANGLE 104.922787 -0.210619 KCAL/RADIAN 24 10 O DIHEDRAL 193.766646 0.207539 KCAL/RADIAN 25 11 H BOND 0.973900 -0.211354 KCAL/ANGSTROM 26 11 H ANGLE 108.058125 0.349606 KCAL/RADIAN 27 11 H DIHEDRAL 170.068061 -0.037598 KCAL/RADIAN 28 12 H BOND 1.127571 -0.166132 KCAL/ANGSTROM 29 12 H ANGLE 111.815309 0.032638 KCAL/RADIAN 30 12 H DIHEDRAL 74.867020 -0.030284 KCAL/RADIAN 31 13 C BOND 1.546397 -0.555913 KCAL/ANGSTROM 32 13 C ANGLE 108.731007 -13.811739 KCAL/RADIAN 33 13 C DIHEDRAL 314.274178 0.805885 KCAL/RADIAN 34 14 O BOND 1.408690 0.007832 KCAL/ANGSTROM 35 14 O ANGLE 105.308259 -0.116921 KCAL/RADIAN 36 14 O DIHEDRAL 178.229881 0.924140 KCAL/RADIAN 37 15 H BOND 0.970047 0.042953 KCAL/ANGSTROM 38 15 H ANGLE 108.677779 -0.115238 KCAL/RADIAN 39 15 H DIHEDRAL 139.356085 -0.029707 KCAL/RADIAN 40 16 H BOND 1.122948 0.077485 KCAL/ANGSTROM 41 16 H ANGLE 111.066939 -0.150699 KCAL/RADIAN 42 16 H DIHEDRAL 300.360455 0.032662 KCAL/RADIAN 43 17 C BOND 1.532745 0.154779 KCAL/ANGSTROM 44 17 C ANGLE 106.115833 -3.951626 KCAL/RADIAN 45 17 C DIHEDRAL 61.494566 -6.473097 KCAL/RADIAN 46 18 C BOND 1.529031 -0.901036 KCAL/ANGSTROM 47 18 C ANGLE 114.101780 1.013113 KCAL/RADIAN 48 18 C DIHEDRAL 175.861164 1.084563 KCAL/RADIAN 49 19 O BOND 1.425618 0.687171 KCAL/ANGSTROM 50 19 O ANGLE 105.485499 -1.613475 KCAL/RADIAN 51 19 O DIHEDRAL 194.839928 -0.475311 KCAL/RADIAN 52 20 H BOND 0.968751 -0.217437 KCAL/ANGSTROM 53 20 H ANGLE 107.086156 0.484128 KCAL/RADIAN 54 20 H DIHEDRAL 165.992924 -0.015731 KCAL/RADIAN 55 21 H BOND 1.121834 -0.230293 KCAL/ANGSTROM 56 21 H ANGLE 111.279590 -0.135939 KCAL/RADIAN 57 21 H DIHEDRAL 76.183415 -0.139086 KCAL/RADIAN 58 22 H BOND 1.124286 0.199538 KCAL/ANGSTROM 59 22 H ANGLE 108.911497 0.011004 KCAL/RADIAN 60 22 H DIHEDRAL -46.298259 0.015278 KCAL/RADIAN 61 23 H BOND 1.124818 -1.768082 KCAL/ANGSTROM 62 23 H ANGLE 108.115947 0.122263 KCAL/RADIAN 63 23 H DIHEDRAL 53.315059 -0.106632 KCAL/RADIAN 64 24 O BOND 1.400137 5.522763 KCAL/ANGSTROM 65 24 O ANGLE 103.360973 -0.653795 KCAL/RADIAN 66 24 O DIHEDRAL 234.041352 2.753615 KCAL/RADIAN 67 25 H BOND 1.134138 0.041398 KCAL/ANGSTROM 68 25 H ANGLE 110.091410 0.097417 KCAL/RADIAN 69 25 H DIHEDRAL 121.798770 0.251690 KCAL/RADIAN 70 26 C BOND 4.184572 -0.311379 KCAL/ANGSTROM 71 26 C ANGLE 138.586838 1.123490 KCAL/RADIAN 72 26 C DIHEDRAL 207.387312 -4.031288 KCAL/RADIAN 73 27 N BOND 1.497789 -0.960996 KCAL/ANGSTROM 74 27 N ANGLE 171.373520 -0.347534 KCAL/RADIAN 75 27 N DIHEDRAL 338.669032 0.051451 KCAL/RADIAN 76 28 H BOND 1.026834 -0.022624 KCAL/ANGSTROM 77 28 H ANGLE 111.322409 0.074327 KCAL/RADIAN 78 28 H DIHEDRAL -7.081232 -0.046855 KCAL/RADIAN 79 29 H BOND 1.029675 0.011579 KCAL/ANGSTROM 80 29 H ANGLE 110.496375 0.127940 KCAL/RADIAN 81 29 H DIHEDRAL 231.886326 0.132698 KCAL/RADIAN 82 30 H BOND 1.034657 -0.056692 KCAL/ANGSTROM 83 30 H ANGLE 108.481075 -0.001158 KCAL/RADIAN 84 30 H DIHEDRAL 112.435046 0.073814 KCAL/RADIAN 85 31 C BOND 1.552471 -0.907815 KCAL/ANGSTROM 86 31 C ANGLE 64.302122 -5.472635 KCAL/RADIAN 87 31 C DIHEDRAL 42.745302 -2.792169 KCAL/RADIAN 88 32 O BOND 1.413861 -0.050470 KCAL/ANGSTROM 89 32 O ANGLE 105.967604 -0.185669 KCAL/RADIAN 90 32 O DIHEDRAL 134.427933 0.190951 KCAL/RADIAN 91 33 H BOND 0.972503 0.041869 KCAL/ANGSTROM 92 33 H ANGLE 108.418555 0.001867 KCAL/RADIAN 93 33 H DIHEDRAL 163.080131 -0.272454 KCAL/RADIAN 94 34 H BOND 1.125470 -0.108312 KCAL/ANGSTROM 95 34 H ANGLE 111.241561 0.085007 KCAL/RADIAN 96 34 H DIHEDRAL 255.334557 -0.102633 KCAL/RADIAN 97 35 C BOND 1.545005 0.457250 KCAL/ANGSTROM 98 35 C ANGLE 108.204939 -4.988892 KCAL/RADIAN 99 35 C DIHEDRAL 16.433222 -1.716332 KCAL/RADIAN 100 36 O BOND 1.430328 0.338483 KCAL/ANGSTROM 101 36 O ANGLE 108.520025 2.613949 KCAL/RADIAN 102 36 O DIHEDRAL 184.350918 0.364006 KCAL/RADIAN 103 37 H BOND 1.125274 0.048843 KCAL/ANGSTROM 104 37 H ANGLE 110.085692 -0.196127 KCAL/RADIAN 105 37 H DIHEDRAL 62.905146 0.032941 KCAL/RADIAN 106 38 C BOND 1.435798 5.739152 KCAL/ANGSTROM 107 38 C ANGLE 113.516101 0.289561 KCAL/RADIAN 108 38 C DIHEDRAL 197.961139 0.862892 KCAL/RADIAN 109 39 H BOND 1.127585 0.025450 KCAL/ANGSTROM 110 39 H ANGLE 110.928218 0.025653 KCAL/RADIAN 111 39 H DIHEDRAL 345.070001 -0.043155 KCAL/RADIAN 112 40 C BOND 1.550738 -2.537846 KCAL/ANGSTROM 113 40 C ANGLE 106.652052 3.472018 KCAL/RADIAN 114 40 C DIHEDRAL 224.200573 -4.338549 KCAL/RADIAN 115 41 N BOND 1.498464 1.087738 KCAL/ANGSTROM 116 41 N ANGLE 110.275428 -0.851049 KCAL/RADIAN 117 41 N DIHEDRAL 65.631240 -0.903839 KCAL/RADIAN 118 42 H BOND 1.027205 0.014042 KCAL/ANGSTROM 119 42 H ANGLE 110.827206 0.102363 KCAL/RADIAN 120 42 H DIHEDRAL 183.135855 -0.074237 KCAL/RADIAN 121 43 H BOND 1.033077 -0.154502 KCAL/ANGSTROM 122 43 H ANGLE 112.114623 0.201883 KCAL/RADIAN 123 43 H DIHEDRAL 61.205888 -0.053176 KCAL/RADIAN 124 44 H BOND 1.033984 0.236342 KCAL/ANGSTROM 125 44 H ANGLE 109.689490 0.045600 KCAL/RADIAN 126 44 H DIHEDRAL 303.635922 0.082440 KCAL/RADIAN 127 45 H BOND 1.135960 0.237872 KCAL/ANGSTROM 128 45 H ANGLE 108.288411 -0.045702 KCAL/RADIAN 129 45 H DIHEDRAL 309.630363 -0.011337 KCAL/RADIAN 130 46 C BOND 1.535144 0.591235 KCAL/ANGSTROM 131 46 C ANGLE 111.178736 -3.506135 KCAL/RADIAN 132 46 C DIHEDRAL 189.311535 0.944954 KCAL/RADIAN 133 47 H BOND 1.127098 -0.195394 KCAL/ANGSTROM 134 47 H ANGLE 109.226825 0.129153 KCAL/RADIAN 135 47 H DIHEDRAL 178.731216 -0.608196 KCAL/RADIAN 136 48 H BOND 1.125207 0.285680 KCAL/ANGSTROM 137 48 H ANGLE 110.789599 0.887122 KCAL/RADIAN 138 48 H DIHEDRAL 297.235795 -0.014603 KCAL/RADIAN 139 49 H BOND 1.135685 0.000276 KCAL/ANGSTROM 140 49 H ANGLE 82.763920 -0.172287 KCAL/RADIAN 141 49 H DIHEDRAL 157.363685 0.204769 KCAL/RADIAN 142 50 C BOND 1.424843 -1.024646 KCAL/ANGSTROM 143 50 C ANGLE 115.407742 0.244756 KCAL/RADIAN 144 50 C DIHEDRAL 269.943022 -0.063094 KCAL/RADIAN 145 51 C BOND 1.551504 -0.338213 KCAL/ANGSTROM 146 51 C ANGLE 109.524325 0.049182 KCAL/RADIAN 147 51 C DIHEDRAL 132.500011 1.277494 KCAL/RADIAN 148 52 O BOND 1.403130 0.157426 KCAL/ANGSTROM 149 52 O ANGLE 110.868278 0.050847 KCAL/RADIAN 150 52 O DIHEDRAL 244.368125 0.015058 KCAL/RADIAN 151 53 H BOND 0.968753 0.021998 KCAL/ANGSTROM 152 53 H ANGLE 108.353846 -0.042193 KCAL/RADIAN 153 53 H DIHEDRAL 294.491723 -0.020338 KCAL/RADIAN 154 54 H BOND 1.127632 0.036594 KCAL/ANGSTROM 155 54 H ANGLE 110.663193 0.131863 KCAL/RADIAN 156 54 H DIHEDRAL 360.450955 0.129343 KCAL/RADIAN 157 55 C BOND 1.544956 -5.004885 KCAL/ANGSTROM 158 55 C ANGLE 105.592700 -5.671952 KCAL/RADIAN 159 55 C DIHEDRAL 120.061379 0.113383 KCAL/RADIAN 160 56 H BOND 1.121534 -0.319650 KCAL/ANGSTROM 161 56 H ANGLE 111.593324 -0.063142 KCAL/RADIAN 162 56 H DIHEDRAL 228.253735 -0.140480 KCAL/RADIAN 163 57 C BOND 1.543625 -2.172287 KCAL/ANGSTROM 164 57 C ANGLE 104.453848 -11.775986 KCAL/RADIAN 165 57 C DIHEDRAL -10.444466 0.094541 KCAL/RADIAN 166 58 C BOND 1.532988 0.287039 KCAL/ANGSTROM 167 58 C ANGLE 111.965100 1.821677 KCAL/RADIAN 168 58 C DIHEDRAL 250.153043 -0.190172 KCAL/RADIAN 169 59 O BOND 1.414656 0.234596 KCAL/ANGSTROM 170 59 O ANGLE 109.054065 -0.348864 KCAL/RADIAN 171 59 O DIHEDRAL 176.616243 -0.405711 KCAL/RADIAN 172 60 H BOND 0.967726 -0.004409 KCAL/ANGSTROM 173 60 H ANGLE 108.471656 0.001889 KCAL/RADIAN 174 60 H DIHEDRAL 103.231283 -0.021797 KCAL/RADIAN 175 61 H BOND 1.124260 -0.107605 KCAL/ANGSTROM 176 61 H ANGLE 110.188100 -0.056453 KCAL/RADIAN 177 61 H DIHEDRAL 60.974647 -0.070270 KCAL/RADIAN 178 62 H BOND 1.120197 -0.115867 KCAL/ANGSTROM 179 62 H ANGLE 109.884227 0.062442 KCAL/RADIAN 180 62 H DIHEDRAL 299.649825 0.013695 KCAL/RADIAN 181 63 H BOND 1.125626 0.195328 KCAL/ANGSTROM 182 63 H ANGLE 111.534605 0.090904 KCAL/RADIAN 183 63 H DIHEDRAL 125.175300 -0.148091 KCAL/RADIAN 184 64 O BOND 1.445805 2.293609 KCAL/ANGSTROM 185 64 O ANGLE 108.768967 -3.359814 KCAL/RADIAN 186 64 O DIHEDRAL 369.778569 -0.606541 KCAL/RADIAN 187 65 H BOND 1.124621 -0.174051 KCAL/ANGSTROM 188 65 H ANGLE 112.783648 0.232645 KCAL/RADIAN 189 65 H DIHEDRAL 5.420204 -0.427301 KCAL/RADIAN 190 66 C BOND 4.916411 0.983961 KCAL/ANGSTROM 191 66 C ANGLE 96.726770 1.888821 KCAL/RADIAN 192 66 C DIHEDRAL 246.164115 -0.236969 KCAL/RADIAN 193 67 O BOND 1.415993 -0.003965 KCAL/ANGSTROM 194 67 O ANGLE 108.997995 -0.086926 KCAL/RADIAN 195 67 O DIHEDRAL 285.643697 0.062622 KCAL/RADIAN 196 68 H BOND 0.970902 -0.202406 KCAL/ANGSTROM 197 68 H ANGLE 108.936266 0.734339 KCAL/RADIAN 198 68 H DIHEDRAL 171.335440 -0.018641 KCAL/RADIAN 199 69 C BOND 1.547678 0.757906 KCAL/ANGSTROM 200 69 C ANGLE 81.498629 1.810923 KCAL/RADIAN 201 69 C DIHEDRAL 33.615511 -0.882604 KCAL/RADIAN 202 70 O BOND 1.410070 0.611814 KCAL/ANGSTROM 203 70 O ANGLE 107.508679 -0.599443 KCAL/RADIAN 204 70 O DIHEDRAL 77.869914 -0.008636 KCAL/RADIAN 205 71 H BOND 0.971710 0.008023 KCAL/ANGSTROM 206 71 H ANGLE 108.844808 -0.354553 KCAL/RADIAN 207 71 H DIHEDRAL 118.939168 -0.007831 KCAL/RADIAN 208 72 H BOND 1.124971 -0.132858 KCAL/ANGSTROM 209 72 H ANGLE 109.789293 0.405071 KCAL/RADIAN 210 72 H DIHEDRAL 200.687885 0.386864 KCAL/RADIAN 211 73 C BOND 1.558896 -1.053224 KCAL/ANGSTROM 212 73 C ANGLE 111.000801 -0.675824 KCAL/RADIAN 213 73 C DIHEDRAL 322.658430 -5.380910 KCAL/RADIAN 214 74 N BOND 1.491735 0.032925 KCAL/ANGSTROM 215 74 N ANGLE 111.851364 -0.314990 KCAL/RADIAN 216 74 N DIHEDRAL 291.879585 0.103534 KCAL/RADIAN 217 75 H BOND 1.033879 0.088691 KCAL/ANGSTROM 218 75 H ANGLE 109.663813 -0.059187 KCAL/RADIAN 219 75 H DIHEDRAL 55.195030 -0.076446 KCAL/RADIAN 220 76 H BOND 1.027707 -0.054471 KCAL/ANGSTROM 221 76 H ANGLE 110.300865 0.101236 KCAL/RADIAN 222 76 H DIHEDRAL 295.385228 0.205959 KCAL/RADIAN 223 77 H BOND 1.026330 -0.036493 KCAL/ANGSTROM 224 77 H ANGLE 109.582028 0.044747 KCAL/RADIAN 225 77 H DIHEDRAL 174.713000 -0.031934 KCAL/RADIAN 226 78 H BOND 1.131664 0.058292 KCAL/ANGSTROM 227 78 H ANGLE 108.965733 -0.174323 KCAL/RADIAN 228 78 H DIHEDRAL 172.200026 0.009028 KCAL/RADIAN 229 79 C BOND 1.554650 -2.814644 KCAL/ANGSTROM 230 79 C ANGLE 106.341317 -0.762814 KCAL/RADIAN 231 79 C DIHEDRAL 55.348910 -3.459711 KCAL/RADIAN 232 80 O BOND 1.413961 -0.383825 KCAL/ANGSTROM 233 80 O ANGLE 108.823291 -0.914323 KCAL/RADIAN 234 80 O DIHEDRAL 184.537232 0.173854 KCAL/RADIAN 235 81 H BOND 1.128157 0.016330 KCAL/ANGSTROM 236 81 H ANGLE 109.368469 -0.049790 KCAL/RADIAN 237 81 H DIHEDRAL 60.592337 0.076867 KCAL/RADIAN 238 82 O BOND 1.425808 -0.292371 KCAL/ANGSTROM 239 82 O ANGLE 109.585241 -3.240303 KCAL/RADIAN 240 82 O DIHEDRAL 297.004432 0.648570 KCAL/RADIAN 241 83 C BOND 1.438496 1.141337 KCAL/ANGSTROM 242 83 C ANGLE 112.708262 -0.882276 KCAL/RADIAN 243 83 C DIHEDRAL 66.049638 -0.760357 KCAL/RADIAN 244 84 C BOND 1.544788 0.829761 KCAL/ANGSTROM 245 84 C ANGLE 103.483733 0.173466 KCAL/RADIAN 246 84 C DIHEDRAL 180.599673 0.076290 KCAL/RADIAN 247 85 N BOND 1.484347 -0.633273 KCAL/ANGSTROM 248 85 N ANGLE 114.264751 0.518575 KCAL/RADIAN 249 85 N DIHEDRAL 188.410153 0.184318 KCAL/RADIAN 250 86 H BOND 1.028011 -0.004489 KCAL/ANGSTROM 251 86 H ANGLE 111.378647 -0.119204 KCAL/RADIAN 252 86 H DIHEDRAL 59.344394 -0.007605 KCAL/RADIAN 253 87 H BOND 1.027689 0.116824 KCAL/ANGSTROM 254 87 H ANGLE 110.805819 -0.096170 KCAL/RADIAN 255 87 H DIHEDRAL 298.057319 -0.041200 KCAL/RADIAN 256 88 H BOND 1.033607 0.053599 KCAL/ANGSTROM 257 88 H ANGLE 109.197567 -0.017759 KCAL/RADIAN 258 88 H DIHEDRAL 179.012848 0.103623 KCAL/RADIAN 259 89 H BOND 1.132379 -0.200489 KCAL/ANGSTROM 260 89 H ANGLE 108.885180 0.329831 KCAL/RADIAN 261 89 H DIHEDRAL 67.546244 0.157185 KCAL/RADIAN 262 90 H BOND 1.130689 0.207984 KCAL/ANGSTROM 263 90 H ANGLE 108.615545 -0.010505 KCAL/RADIAN 264 90 H DIHEDRAL -50.615110 -0.053566 KCAL/RADIAN 265 91 H BOND 1.127848 -0.385784 KCAL/ANGSTROM 266 91 H ANGLE 108.738944 0.023598 KCAL/RADIAN 267 91 H DIHEDRAL 61.259004 -0.095468 KCAL/RADIAN 268 92 H BOND 1.127697 -0.176919 KCAL/ANGSTROM 269 92 H ANGLE 132.065301 -0.256615 KCAL/RADIAN 270 92 H DIHEDRAL 139.730264 0.028571 KCAL/RADIAN ATOM CHEMICAL BOND LENGTH BOND ANGLE TWIST ANGLE NUMBER SYMBOL (ANGSTROMS) (DEGREES) (DEGREES) (I) NA:I NB:NA:I NC:NB:NA:I NA NB NC 1 C 2 O 1.43498 * 1 3 C 1.54470 * 111.65373 * 1 2 4 N 1.49211 * 113.19052 * 42.13242 * 3 1 2 5 H 1.03321 * 107.61890 * -179.99819 * 4 3 1 6 H 1.03247 * 109.71440 * 61.17084 * 4 3 1 7 H 1.02198 * 110.67390 * -60.61110 * 4 3 1 8 H 1.14312 * 105.56565 * 157.52289 * 3 1 2 9 C 1.54449 * 113.97907 * -85.46717 * 3 1 2 10 O 1.41008 * 104.92279 * -166.23335 * 9 3 1 11 H 0.97390 * 108.05812 * 170.06806 * 10 9 3 12 H 1.12757 * 111.81531 * 74.86702 * 9 3 1 13 C 1.54640 * 108.73101 * -45.72582 * 9 3 1 14 O 1.40869 * 105.30826 * 178.22988 * 13 9 3 15 H 0.97005 * 108.67778 * 139.35609 * 14 13 9 16 H 1.12295 * 111.06694 * -59.63955 * 13 9 3 17 C 1.53274 * 106.11583 * 61.49457 * 13 9 3 18 C 1.52903 * 114.10178 * 175.86116 * 17 13 9 19 O 1.42562 * 105.48550 * -165.16007 * 18 17 13 20 H 0.96875 * 107.08616 * 165.99292 * 19 18 17 21 H 1.12183 * 111.27959 * 76.18341 * 18 17 13 22 H 1.12429 * 108.91150 * -46.29826 * 18 17 13 23 H 1.12482 * 108.11595 * 53.31506 * 17 13 9 24 O 1.40014 * 103.36097 * -125.95865 * 1 2 3 25 H 1.13414 * 110.09141 * 121.79877 * 1 2 3 26 C 4.18457 * 138.58684 * -152.61269 * 2 1 3 27 N 1.49779 * 171.37352 * -21.33097 * 26 2 1 28 H 1.02683 * 111.32241 * -7.08123 * 27 26 2 29 H 1.02968 * 110.49638 * -128.11367 * 27 26 2 30 H 1.03466 * 108.48107 * 112.43505 * 27 26 2 31 C 1.55247 * 64.30212 * 42.74530 * 26 2 1 32 O 1.41386 * 105.96760 * 134.42793 * 31 26 2 33 H 0.97250 * 108.41856 * 163.08013 * 32 31 26 34 H 1.12547 * 111.24156 * -104.66544 * 31 26 2 35 C 1.54501 * 108.20494 * 16.43322 * 31 26 2 36 O 1.43033 * 108.52002 * -175.64908 * 35 31 26 37 H 1.12527 * 110.08569 * 62.90515 * 35 31 26 38 C 1.43580 * 113.51610 * -162.03886 * 2 1 3 39 H 1.12759 * 110.92822 * -14.93000 * 38 2 1 40 C 1.55074 * 106.65205 * -135.79943 * 38 2 1 41 N 1.49846 * 110.27543 * 65.63124 * 40 38 2 42 H 1.02720 * 110.82721 * -176.86415 * 41 40 38 43 H 1.03308 * 112.11462 * 61.20589 * 41 40 38 44 H 1.03398 * 109.68949 * -56.36408 * 41 40 38 45 H 1.13596 * 108.28841 * -50.36964 * 40 38 2 46 C 1.53514 * 111.17874 * -170.68847 * 40 38 2 47 H 1.12710 * 109.22683 * 178.73122 * 46 40 38 48 H 1.12521 * 110.78960 * -62.76420 * 46 40 38 49 H 1.13569 * 82.76392 * 157.36369 * 26 2 1 50 C 1.42484 * 115.40774 * -90.05698 * 36 35 31 51 C 1.55150 * 109.52432 * 132.50001 * 50 36 35 52 O 1.40313 * 110.86828 * -115.63187 * 51 50 36 53 H 0.96875 * 108.35385 * -65.50828 * 52 51 50 54 H 1.12763 * 110.66319 * 0.45096 * 51 50 36 55 C 1.54496 * 105.59270 * 120.06138 * 51 50 36 56 H 1.12153 * 111.59332 * -131.74627 * 55 51 50 57 C 1.54362 * 104.45385 * -10.44447 * 55 51 50 58 C 1.53299 * 111.96510 * -109.84696 * 57 55 51 59 O 1.41466 * 109.05407 * 176.61624 * 58 57 55 60 H 0.96773 * 108.47166 * 103.23128 * 59 58 57 61 H 1.12426 * 110.18810 * 60.97465 * 58 57 55 62 H 1.12020 * 109.88423 * -60.35018 * 58 57 55 63 H 1.12563 * 111.53460 * 125.17530 * 57 55 51 64 O 1.44581 * 108.76897 * 9.77857 * 57 55 51 65 H 1.12462 * 112.78365 * 5.42020 * 50 36 35 66 C 4.91641 * 96.72677 * -113.83588 * 56 55 51 67 O 1.41599 * 108.99799 * -74.35630 * 66 56 55 68 H 0.97090 * 108.93627 * 171.33544 * 67 66 56 69 C 1.54768 * 81.49863 * 33.61551 * 66 56 55 70 O 1.41007 * 107.50868 * 77.86991 * 69 66 56 71 H 0.97171 * 108.84481 * 118.93917 * 70 69 66 72 H 1.12497 * 109.78929 * -159.31211 * 69 66 56 73 C 1.55890 * 111.00080 * -37.34157 * 69 66 56 74 N 1.49174 * 111.85136 * -68.12042 * 73 69 66 75 H 1.03388 * 109.66381 * 55.19503 * 74 73 69 76 H 1.02771 * 110.30086 * -64.61477 * 74 73 69 77 H 1.02633 * 109.58203 * 174.71300 * 74 73 69 78 H 1.13166 * 108.96573 * 172.20003 * 73 69 66 79 C 1.55465 * 106.34132 * 55.34891 * 73 69 66 80 O 1.41396 * 108.82329 * -175.46277 * 79 73 69 81 H 1.12816 * 109.36847 * 60.59234 * 79 73 69 82 O 1.42581 * 109.58524 * -62.99557 * 79 73 69 83 C 1.43850 * 112.70826 * 66.04964 * 82 79 73 84 C 1.54479 * 103.48373 * -179.40033 * 83 82 79 85 N 1.48435 * 114.26475 * -171.58985 * 84 83 82 86 H 1.02801 * 111.37865 * 59.34439 * 85 84 83 87 H 1.02769 * 110.80582 * -61.94268 * 85 84 83 88 H 1.03361 * 109.19757 * 179.01285 * 85 84 83 89 H 1.13238 * 108.88518 * 67.54624 * 84 83 82 90 H 1.13069 * 108.61554 * -50.61511 * 84 83 82 91 H 1.12785 * 108.73894 * 61.25900 * 83 82 79 92 H 1.12770 * 132.06530 * 139.73026 * 66 56 55 INTERATOMIC DISTANCES 0 C 1 O 2 C 3 N 4 H 5 H 6 ------------------------------------------------------------------------------ C 1 0.000000 O 2 1.434981 0.000000 C 3 1.544697 2.465989 0.000000 N 4 2.535297 2.834053 1.492108 0.000000 H 5 3.406677 3.807488 2.056012 1.033211 0.000000 H 6 2.761496 3.073159 2.081281 1.032468 1.684866 0.000000 H 7 2.766832 2.537872 2.085080 1.021979 1.676417 1.684653 H 8 2.154173 3.372614 1.143115 2.113727 2.396476 2.352827 C 9 2.590505 3.282219 1.544493 2.497216 2.602525 3.388697 O 10 3.743287 4.518500 2.344236 2.848073 2.414939 3.697705 H 11 4.475171 5.208300 3.202771 3.770771 3.312393 4.656848 H 12 3.005191 3.196583 2.225136 2.743289 2.885498 3.733447 C 13 2.893724 3.776960 2.512121 3.841311 4.065185 4.585843 O 14 4.206577 4.869668 3.713108 4.844171 4.885284 5.710815 H 15 4.829882 5.636596 4.367779 5.582769 5.581550 6.392384 H 16 3.163236 4.337654 2.769689 4.182952 4.356324 4.764494 C 17 2.426311 3.001615 2.888279 4.200056 4.741470 4.827532 C 18 3.682405 4.225756 4.327354 5.696454 6.232733 6.259034 O 19 4.112706 4.229760 5.074436 6.291203 6.965191 6.797807 H 20 5.053011 5.191380 5.985428 7.234754 7.879731 7.749148 H 21 3.862393 4.650895 4.570677 6.017753 6.561527 6.448656 H 22 4.548262 5.080976 4.917629 6.267023 6.664453 6.941450 H 23 2.746861 2.781195 3.171297 4.201014 4.759591 4.924705 O 24 1.400137 2.224441 2.504890 3.780314 4.529338 4.126369 H 25 1.134138 2.112717 2.199953 2.969442 3.848337 2.795235 C 26 5.345700 4.184572 6.575194 6.541977 7.537419 6.364708 N 27 6.782573 5.669870 8.048211 8.001368 8.995179 7.764160 H 28 6.991770 6.018150 8.359278 8.458228 9.476157 8.196253 H 29 7.369040 6.165893 8.601550 8.546813 9.517696 8.401463 H 30 7.211137 6.114276 8.396621 8.197313 9.169985 7.856911 C 31 4.685441 3.779785 5.902090 5.833114 6.843726 5.453154 O 32 5.709097 4.822634 6.744315 6.409042 7.359209 5.879667 H 33 5.806115 5.129039 6.805790 6.476578 7.404624 5.822542 H 34 4.812818 4.164444 6.161422 6.306986 7.329948 5.894046 C 35 3.327192 2.409296 4.413032 4.290454 5.304097 3.958525 O 36 3.192012 2.867306 4.128569 3.992471 4.959256 3.382773 H 37 3.708381 2.589511 4.491922 4.042850 4.989948 3.768464 C 38 2.401014 1.435798 3.746461 4.088137 5.106059 4.069101 H 39 2.444608 2.118858 3.965452 4.590820 5.591408 4.502692 C 40 3.571771 2.396326 4.818032 5.156544 6.116608 5.321636 N 41 3.725891 2.903442 4.937121 5.612613 6.486583 5.971873 H 42 4.700886 3.802880 5.821450 6.436006 7.270966 6.848397 1 0 C 1 O 2 C 3 N 4 H 5 H 6 ------------------------------------------------------------------------------ H 43 3.822417 3.316797 5.166598 6.025749 6.914088 6.315393 H 44 3.205252 2.533275 4.216386 4.974659 5.767175 5.474143 H 45 3.931498 2.557147 4.901680 4.986464 5.879226 5.240190 C 46 4.855151 3.763222 6.198692 6.475214 7.469295 6.483897 H 47 5.718468 4.569128 7.001178 7.277567 8.234569 7.382055 H 48 4.997139 4.166328 6.464605 6.918791 7.931494 6.868723 H 49 5.507748 4.195621 6.546109 6.308971 7.247409 6.189498 C 50 4.185187 3.881167 4.727036 4.169937 4.991857 3.339518 C 51 5.290705 5.206576 5.871016 5.433816 6.180514 4.505528 O 52 6.469677 6.165403 7.099343 6.547681 7.291571 5.642831 H 53 6.816555 6.453797 7.281389 6.541033 7.203969 5.625968 H 54 5.208402 5.237132 5.999926 5.839187 6.648822 4.975076 C 55 5.689672 5.891135 5.919966 5.386609 5.927026 4.366970 H 56 6.010644 6.413973 6.280066 5.959170 6.474129 4.964866 C 57 4.747878 5.050543 4.666833 3.994836 4.435532 2.964030 C 58 4.332112 5.058855 4.111704 3.827470 4.164439 2.927179 O 59 3.863716 4.695886 3.175912 2.825131 2.931886 2.123825 H 60 4.728022 5.583332 3.852454 3.424059 3.249685 2.832334 H 61 3.779438 4.606850 3.898608 3.976675 4.496917 3.178802 H 62 5.357931 6.159341 5.071133 4.817229 5.013353 3.950214 H 63 5.472825 5.712421 5.134114 4.203367 4.430685 3.215086 O 64 3.830064 3.822225 3.915371 3.151348 3.821353 2.185279 H 65 4.799381 4.188881 5.295928 4.542537 5.335906 3.811754 C 66 10.827817 11.047042 10.936423 10.289962 10.599307 9.261207 O 67 11.271269 11.530655 11.189324 10.437874 10.615103 9.431902 H 68 12.209097 12.432106 12.126936 11.341741 11.507182 10.339133 C 69 10.552820 10.572390 10.750567 10.007877 10.393547 8.985064 O 70 10.468360 10.439284 10.865373 10.249528 10.756251 9.232440 H 71 11.256434 11.148579 11.693043 11.049298 11.572637 10.042192 H 72 11.469258 11.419384 11.624544 10.793299 11.142905 9.784244 C 73 9.291655 9.256106 9.419070 8.584329 8.958913 7.574500 N 74 9.598088 9.597340 9.488964 8.505883 8.718844 7.530571 H 75 9.891041 10.031157 9.702449 8.776200 8.917943 7.797165 H 76 10.438332 10.350746 10.319594 9.266193 9.459429 8.318078 H 77 8.851385 8.822688 8.666367 7.612080 7.795510 6.662709 H 78 9.237431 9.029249 9.457667 8.576493 9.021799 7.598032 C 79 8.092392 8.201116 8.287473 7.624965 8.058915 6.595018 O 80 6.931695 7.013353 7.025610 6.268991 6.690577 5.243552 H 81 8.096775 8.159757 8.496235 7.967419 8.516592 6.952106 O 82 8.452621 8.786125 8.513471 7.943101 8.265245 6.918400 C 83 9.701054 10.058005 9.833278 9.336120 9.668015 8.313824 C 84 10.146925 10.691229 10.136666 9.722344 9.939844 8.736800 N 85 11.408203 11.986378 11.458258 11.123531 11.353359 10.145296 H 86 11.362306 11.938792 11.540351 11.304572 11.611826 10.328402 H 87 12.159783 12.661502 12.204626 11.781674 12.005280 10.786286 H 88 11.753136 12.429733 11.716846 11.429399 11.590783 10.483906 H 89 10.439522 10.980250 10.272591 9.742350 9.854478 8.772652 1 0 C 1 O 2 C 3 N 4 H 5 H 6 ------------------------------------------------------------------------------ H 90 9.385111 10.040074 9.370602 9.080150 9.299000 8.125668 H 91 9.651399 9.988951 9.953395 9.575361 10.007629 8.558587 H 92 11.708632 11.939444 11.888128 11.305359 11.642866 10.274565 1 0 H 7 H 8 C 9 O 10 H 11 H 12 ------------------------------------------------------------------------------ H 7 0.000000 H 8 2.985256 0.000000 C 9 2.783287 2.172226 0.000000 O 10 3.338272 2.480708 1.410077 0.000000 H 11 4.146745 3.347537 1.946324 0.973900 0.000000 H 12 2.606768 3.132072 1.127571 2.081834 2.383362 0.000000 C 13 4.143315 2.811585 1.546397 2.458650 2.563950 2.192500 O 14 5.018048 4.057497 2.350744 2.853300 2.450183 2.568803 H 15 5.860509 4.503598 3.110612 3.399393 2.899844 3.496662 H 16 4.706513 2.598176 2.213769 2.732362 2.890129 3.137882 C 17 4.280745 3.434328 2.460998 3.741906 3.968004 2.693171 C 18 5.795150 4.683060 3.870506 5.012122 5.070256 4.109238 O 19 6.203739 5.602374 4.784463 6.069187 6.186093 4.781478 H 20 7.156994 6.456132 5.610055 6.836189 6.864747 5.610025 H 21 6.270771 4.674792 4.343239 5.373914 5.495881 4.814691 H 22 6.354037 5.261554 4.125657 5.097223 4.937992 4.290318 H 23 4.014867 3.996172 2.607008 3.953442 4.139215 2.341622 O 24 3.959974 2.937258 2.900530 4.171308 4.675679 3.312364 H 25 3.374940 2.324952 3.508952 4.464037 5.265822 4.063407 C 26 6.010003 7.325066 7.441818 8.675953 9.349523 7.150064 N 27 7.472898 8.757150 8.929957 10.170456 10.842259 8.635060 H 28 8.018802 8.987893 9.262164 10.533429 11.199479 9.054674 H 29 7.930135 9.390939 9.354233 10.618258 11.235187 8.951609 H 30 7.681066 9.065797 9.383594 10.553445 11.278739 9.111863 C 31 5.494536 6.476154 7.020468 8.157930 8.931184 6.937540 O 32 6.062232 7.266129 7.960657 8.978544 9.807530 7.871063 H 33 6.272128 7.183299 8.133880 9.079680 9.949956 8.170541 H 34 6.111952 6.597969 7.309374 8.469754 9.234828 7.358104 C 35 3.973844 5.038818 5.566053 6.651810 7.447873 5.511955 O 36 4.003433 4.452815 5.526127 6.436961 7.316934 5.734870 H 37 3.521683 5.245263 5.557276 6.558178 7.350439 5.340191 C 38 3.796583 4.469284 4.645542 5.904139 6.588794 4.582092 H 39 4.518079 4.460388 4.903522 6.159036 6.829237 5.050150 C 40 4.640514 5.689931 5.352062 6.697008 7.240468 5.011848 N 41 5.177272 5.788078 5.106719 6.512334 6.888679 4.759279 H 42 5.906614 6.720686 5.837808 7.227508 7.521009 5.354000 H 43 5.742987 5.860366 5.398610 6.802804 7.176329 5.242131 H 44 4.566489 5.111149 4.181279 5.581291 5.903131 3.796517 H 45 4.280877 5.900420 5.318794 6.596308 7.117779 4.775501 C 46 5.973072 6.981428 6.847679 8.186187 8.754215 6.544444 H 47 6.685223 7.854703 7.474355 8.833117 9.321458 7.044733 H 48 6.558508 7.112298 7.166369 8.518662 9.087370 7.011521 H 49 5.641133 7.395633 7.340305 8.515205 9.178064 6.916339 C 50 4.203050 4.962572 6.184610 6.873110 7.809208 6.384068 C 51 5.626992 5.867280 7.392373 8.006498 8.959031 7.729703 O 52 6.596868 7.192305 8.588325 9.234808 10.184992 8.816357 1 0 H 7 H 8 C 9 O 10 H 11 H 12 ------------------------------------------------------------------------------ H 53 6.545289 7.409271 8.745408 9.302798 10.259286 8.919968 H 54 6.084622 5.930979 7.510000 8.219924 9.145075 7.917150 C 55 5.791314 5.681959 7.451167 7.806039 8.775251 7.925271 H 56 6.485724 5.868130 7.806906 8.131222 9.081442 8.404409 C 57 4.491161 4.431279 6.152685 6.384981 7.357223 6.635327 C 58 4.597335 3.534742 5.549819 5.667535 6.608037 6.258364 O 59 3.737991 2.544686 4.460951 4.375568 5.310876 5.198901 H 60 4.352175 3.135855 4.953754 4.596185 5.476426 5.716934 H 61 4.715609 3.314277 5.364482 5.697459 6.610345 6.114587 H 62 5.632972 4.349370 6.434644 6.399422 7.304411 7.212747 H 63 4.665816 4.922344 6.516060 6.560670 7.520216 6.940194 O 64 3.398349 4.029429 5.384924 5.844741 6.807996 5.682565 H 65 4.342240 5.702150 6.646320 7.350585 8.263937 6.667489 C 66 10.718815 10.521276 12.428898 12.537504 13.489397 12.955049 O 67 10.895897 10.741994 12.624767 12.583789 13.516724 13.153359 H 68 11.773655 11.695274 13.558164 13.506633 14.437800 14.066725 C 69 10.297490 10.493045 12.254841 12.472396 13.440988 12.660757 O 70 10.502852 10.644600 12.398607 12.760192 13.731956 12.796774 H 71 11.248166 11.519012 13.222493 13.615187 14.588256 13.577410 H 72 11.032868 11.407867 13.108222 13.296119 14.262262 13.465268 C 73 8.832399 9.234234 10.899545 11.111762 12.080594 11.251970 N 74 8.773022 9.287101 10.893655 10.935677 11.883888 11.231279 H 75 9.148062 9.384322 11.095630 11.042508 11.978765 11.518303 H 76 9.464165 10.173632 11.697179 11.732068 12.672183 11.974334 H 77 7.852524 8.515777 10.033606 10.055926 10.997557 10.332759 H 78 8.696410 9.406474 10.925888 11.238326 12.207013 11.176025 C 79 7.974901 8.018409 9.802618 10.059727 11.029936 10.248663 O 80 6.600558 6.824117 8.518785 8.761950 9.734145 8.923665 H 81 8.278840 8.261101 10.035730 10.429200 11.397577 10.475159 O 82 8.449062 8.060354 10.001422 10.115136 11.065102 10.575536 C 83 9.853527 9.333543 11.326425 11.447850 12.388868 11.933906 C 84 10.362495 9.486601 11.565585 11.540957 12.442402 12.277245 N 85 11.779500 10.767123 12.881149 12.864866 13.750092 13.628481 H 86 11.950121 10.856834 12.981834 13.058461 13.944184 13.738354 H 87 12.392847 11.559420 13.642770 13.623471 14.521906 14.347869 H 88 12.146647 10.949737 13.086211 12.982036 13.834242 13.886698 H 89 10.387695 9.621358 11.656789 11.514594 12.404794 12.350964 H 90 9.784172 8.651730 10.773434 10.745168 11.626872 11.544320 H 91 10.069933 9.473909 11.470788 11.711386 12.652891 12.081217 H 92 11.740286 11.450290 13.392709 13.531254 14.480999 13.939894 1 0 C 13 O 14 H 15 H 16 C 17 C 18 ------------------------------------------------------------------------------ C 13 0.000000 O 14 1.408690 0.000000 H 15 1.949520 0.970047 0.000000 H 16 1.122948 2.111788 2.175583 0.000000 C 17 1.532745 2.411922 2.952786 2.205101 0.000000 C 18 2.569302 2.993682 3.141294 2.882164 1.529031 0.000000 O 19 3.740369 4.133893 4.411942 4.201681 2.352513 1.425618 H 20 4.442076 4.646148 4.775370 4.826175 3.188187 1.944841 H 21 2.985961 3.607807 3.547473 2.868617 2.200339 1.121834 H 22 2.716529 2.580005 2.537806 3.081696 2.171700 1.124286 H 23 2.164875 2.661914 3.413756 3.116241 1.124818 2.184454 O 24 2.429905 3.662697 4.149557 2.680877 1.434997 2.356310 H 25 3.745566 5.128587 5.639346 3.723492 3.320026 4.346959 C 26 7.757247 8.728438 9.463852 8.286164 6.565232 7.180235 N 27 9.189856 10.148627 10.860287 9.692339 7.940080 8.417451 H 28 9.377074 10.367932 11.013665 9.799395 8.067405 8.389779 H 29 9.602793 10.455988 11.190123 10.191153 8.317019 8.750572 H 30 9.765922 10.777909 11.510007 10.237635 8.602066 9.185156 C 31 7.400280 8.543419 9.234394 7.759581 6.356121 7.081207 O 32 8.513073 9.678129 10.397522 8.849834 7.590606 8.414697 H 33 8.680170 9.920148 10.593375 8.900799 7.838182 8.661940 H 34 7.495098 8.690251 9.291112 7.729134 6.391836 6.931402 C 35 6.093958 7.258004 7.982330 6.476913 5.222800 6.182385 O 36 6.083636 7.381489 8.021151 6.238842 5.443117 6.439276 H 37 6.318201 7.384785 8.190903 6.820493 5.576431 6.690622 C 38 4.895645 6.004691 6.699620 5.349107 3.827955 4.689105 H 39 4.868271 6.058024 6.622043 5.126583 3.730931 4.332190 C 40 5.476374 6.329308 7.061643 6.125033 4.202200 4.831126 N 41 4.861965 5.520129 6.171704 5.560324 3.422564 3.709924 H 42 5.569526 6.033913 6.683991 6.343707 4.149872 4.272215 H 43 4.912942 5.642398 6.163637 5.443903 3.394624 3.345238 H 44 3.934495 4.526950 5.222578 4.727537 2.561258 3.064998 H 45 5.680596 6.409200 7.235050 6.462142 4.565468 5.382649 C 46 6.906332 7.779941 8.463178 7.472385 5.561700 5.963066 H 47 7.482838 8.202224 8.893810 8.140237 6.093771 6.374843 H 48 7.034362 7.969171 8.553991 7.466398 5.630639 5.814950 H 49 7.836684 8.729947 9.538319 8.467286 6.748555 7.523145 C 50 6.985460 8.265030 8.932477 7.118155 6.558378 7.681359 C 51 8.072304 9.417490 9.996748 8.034153 7.657418 8.648569 O 52 9.308643 10.626596 11.249140 9.342846 8.801097 9.773831 H 53 9.604003 10.883442 11.546174 9.685072 9.186407 10.261255 H 54 7.980789 9.359896 9.871585 7.865205 7.454144 8.279270 C 55 8.220232 9.560764 10.082068 8.049106 8.083674 9.148762 H 56 8.422383 9.793330 10.221388 8.108722 8.313449 9.260743 C 57 7.066962 8.349905 8.898113 6.939683 7.120905 8.324198 C 58 6.284059 7.584283 8.001704 5.950072 6.514427 7.627961 1 0 C 13 O 14 H 15 H 16 C 17 C 18 ------------------------------------------------------------------------------ O 59 5.351290 6.549326 6.986244 5.067644 5.838450 7.072069 H 60 5.880548 6.980530 7.363200 5.533498 6.546101 7.775547 H 61 5.859656 7.226178 7.600571 5.473402 5.914598 6.889374 H 62 7.110428 8.385071 8.720909 6.653342 7.437825 8.482882 H 63 7.594027 8.793301 9.368837 7.509423 7.791996 9.084822 O 64 6.355636 7.607485 8.260755 6.436187 6.234652 7.498561 H 65 7.554949 8.751851 9.493889 7.824073 7.078809 8.247859 C 66 13.214392 14.543736 14.984417 12.893549 13.185511 14.173978 O 67 13.507886 14.786160 15.227164 13.184531 13.623395 14.695013 H 68 14.461469 15.734605 16.183910 14.148381 14.571334 15.649123 C 69 13.104087 14.428030 14.950996 12.907493 12.957645 13.986561 O 70 13.131931 14.490539 15.004958 12.938735 12.834841 13.758371 H 71 13.965996 15.320320 15.855683 13.806501 13.619004 14.533945 H 72 14.022690 15.324078 15.875974 13.865320 13.887709 14.957169 C 73 11.831782 13.123597 13.691825 11.707413 11.714554 12.825004 N 74 11.955152 13.179687 13.759672 11.846240 12.004229 13.218034 H 75 12.125542 13.350338 13.875284 11.930899 12.268841 13.464169 H 76 12.807736 14.007187 14.617230 12.745228 12.843751 14.083082 H 77 11.154732 12.343952 12.951128 11.096281 11.239729 12.505547 H 78 11.881743 13.158380 13.782730 11.854851 11.656918 12.775385 C 79 10.617691 11.948927 12.463581 10.418169 10.490686 11.532979 O 80 9.423327 10.721350 11.278394 9.293527 9.347712 10.481489 H 81 10.733546 12.097968 12.601549 10.533142 10.460280 11.399758 O 82 10.762586 12.090073 12.518199 10.428341 10.785605 11.794794 C 83 12.008953 13.354298 13.739636 11.615510 11.998127 12.924107 C 84 12.196557 13.509875 13.808587 11.687013 12.340523 13.235137 N 85 13.426129 14.747121 14.995919 12.858055 13.545961 14.353075 H 86 13.432572 14.779015 15.009043 12.848679 13.460612 14.181631 H 87 14.250452 15.572264 15.855585 13.723014 14.354431 15.201178 H 88 13.598974 14.887914 15.083107 12.968747 13.812725 14.599507 H 89 12.391608 13.659912 13.975333 11.903785 12.644355 13.624695 H 90 11.321632 12.631779 12.883302 10.754614 11.496376 12.341661 H 91 12.043964 13.420957 13.790672 11.640881 11.910993 12.738917 H 92 14.114309 15.462259 15.876858 13.759177 14.042244 14.966003 1 0 O 19 H 20 H 21 H 22 H 23 O 24 ------------------------------------------------------------------------------ O 19 0.000000 H 20 0.968751 0.000000 H 21 2.087681 2.405662 0.000000 H 22 2.104682 2.260775 1.849322 0.000000 H 23 2.480558 3.335214 3.113329 2.618629 0.000000 O 24 2.829571 3.730922 2.508785 3.327669 2.098795 0.000000 H 25 4.744576 5.636013 4.261220 5.300574 3.794183 2.023116 C 26 6.379268 7.062875 7.518931 8.131813 6.163889 5.689663 N 27 7.494520 8.072087 8.706771 9.372707 7.549744 7.053120 H 28 7.423683 7.927077 8.574823 9.377044 7.783571 7.124566 H 29 7.731607 8.255099 9.135586 9.637979 7.814653 7.571588 H 30 8.348328 8.972209 9.444573 10.161370 8.232888 7.641619 C 31 6.524639 7.286403 7.244886 8.113962 6.174981 5.235326 O 32 7.915205 8.692521 8.565088 9.440051 7.393467 6.448749 H 33 8.268258 9.051169 8.699325 9.718013 7.768809 6.595547 H 34 6.360057 7.052368 6.939975 8.015039 6.373186 5.171313 C 35 5.870525 6.742806 6.404771 7.172772 5.053904 4.123918 O 36 6.384429 7.266957 6.459824 7.457197 5.534522 4.169400 H 37 6.412856 7.314112 7.049688 7.591122 5.235475 4.663862 C 38 4.332445 5.216001 4.984850 5.678368 3.659530 2.813589 H 39 3.998372 4.819062 4.397003 5.413341 3.855029 2.504373 C 40 4.080666 4.855368 5.347073 5.709992 3.706926 3.603681 N 41 2.745422 3.451603 4.353887 4.497042 2.889315 3.217988 H 42 3.132449 3.635352 5.009879 4.896099 3.471998 4.164015 H 43 2.261695 2.884695 3.786331 4.238354 3.174177 3.049304 H 44 2.388884 3.223276 3.860639 3.766529 1.881331 2.654623 H 45 4.715608 5.505111 6.043839 6.134533 3.850362 4.175977 C 46 5.011950 5.626682 6.352104 6.881024 5.146608 4.843614 H 47 5.267049 5.763456 6.872599 7.186774 5.542129 5.589495 H 48 4.827506 5.351700 6.031048 6.795286 5.410916 4.799157 H 49 6.781319 7.512438 7.985541 8.400082 6.203633 6.002501 C 50 7.716148 8.622091 7.715115 8.651646 6.611290 5.354429 C 51 8.699278 9.554316 8.509728 9.667198 7.855826 6.341241 O 52 9.684440 10.523469 9.682817 10.809084 8.896609 7.498687 H 53 10.209900 11.082270 10.237178 11.258772 9.216933 7.950208 H 54 8.285308 9.082466 8.031965 9.340991 7.751128 6.063418 C 55 9.423203 10.294625 8.945324 10.102406 8.387819 6.825845 H 56 9.597157 10.422055 8.923183 10.222673 8.751542 7.015253 C 57 8.740295 9.651550 8.214319 9.188445 7.399175 6.006469 C 58 8.241867 9.110119 7.383414 8.442065 6.996941 5.440720 O 59 7.830874 8.715140 6.944169 7.755521 6.286049 5.008830 H 60 8.623971 9.492505 7.632893 8.380477 7.008706 5.826968 H 61 7.451289 8.283724 6.554960 7.769827 6.484556 4.724307 H 62 9.163420 9.999276 8.144868 9.271054 7.993992 6.382029 H 63 9.551027 10.482210 9.042647 9.882453 8.000293 6.796581 O 64 7.775590 8.714237 7.543709 8.373299 6.347233 5.156352 1 0 O 19 H 20 H 21 H 22 H 23 O 24 ------------------------------------------------------------------------------ H 65 8.169568 9.082370 8.405274 9.188739 6.960298 5.979317 C 66 14.462634 15.285840 13.830183 15.131784 13.547378 11.906458 O 67 15.078795 15.931114 14.386193 15.597933 13.973414 12.418807 H 68 16.014437 16.868098 15.346353 16.555856 14.903295 13.365072 C 69 14.149853 14.991632 13.737807 14.970761 13.204114 11.673059 O 70 13.812700 14.612362 13.474119 14.790503 13.090266 11.489895 H 71 14.526188 15.318357 14.270097 15.577963 13.834731 12.271254 H 72 15.100971 15.955927 14.748985 15.933130 14.083661 12.626914 C 73 13.003785 13.879702 12.659025 13.781391 11.900203 10.482283 N 74 13.501972 14.411421 13.106622 14.105708 12.161277 10.872514 H 75 13.838544 14.738766 13.292096 14.330909 12.503539 11.144566 H 76 14.328668 15.245578 14.012066 14.966691 12.944468 11.732307 H 77 12.809183 13.735806 12.452566 13.362134 11.354804 10.164963 H 78 12.843169 13.721762 12.680955 13.747722 11.748899 10.431049 C 79 11.756754 12.611098 11.293461 12.501592 10.771821 9.217466 O 80 10.743269 11.633184 10.327608 11.413009 9.575937 8.139356 H 81 11.521341 12.338105 11.120836 12.417246 10.753911 9.122004 O 82 12.163472 12.999337 11.460633 12.725003 11.185954 9.536052 C 83 13.270018 14.069517 12.516006 13.875295 12.444180 10.710282 C 84 13.723614 14.502248 12.753690 14.129020 12.884301 11.109066 N 85 14.831911 15.569496 13.799536 15.255765 14.138784 12.292405 H 86 14.605013 15.306586 13.583491 15.113588 14.078601 12.166876 H 87 15.644425 16.398971 14.681488 16.115667 14.902173 13.092124 H 88 15.162417 15.885315 14.010070 15.459360 14.456219 12.605908 H 89 14.172990 14.982572 13.195230 14.475291 13.155223 11.476761 H 90 12.884563 13.641744 11.816200 13.216459 12.101878 10.282252 H 91 13.005279 13.766304 12.285587 13.730839 12.378578 10.568118 H 92 15.225469 16.020079 14.573070 15.943977 14.434050 12.730837 1 0 H 25 C 26 N 27 H 28 H 29 H 30 ------------------------------------------------------------------------------ H 25 0.000000 C 26 5.325602 0.000000 N 27 6.675047 1.497789 0.000000 H 28 6.792858 2.101482 1.026834 0.000000 H 29 7.388957 2.093711 1.029675 1.672307 0.000000 H 30 7.014820 2.072768 1.034657 1.674779 1.680761 0.000000 C 31 4.380067 1.552471 2.524388 2.816202 3.417047 2.654825 O 32 5.313864 2.369984 2.789564 3.219109 3.685148 2.360495 H 33 5.235196 3.213881 3.582866 3.821704 4.536515 3.116855 H 34 4.340794 2.223267 2.866233 2.740088 3.827512 3.095533 C 35 3.130350 2.509167 3.851920 4.238738 4.584014 4.037974 O 36 2.565365 3.764985 4.935729 5.174055 5.785604 4.974278 H 37 3.725565 2.776941 4.115566 4.727019 4.702936 4.190414 C 38 2.544565 2.964168 4.395662 4.642543 4.974314 4.894506 H 39 2.279640 3.474757 4.733835 4.738917 5.398647 5.274076 C 40 3.977499 2.501819 3.848291 4.164096 4.138508 4.571087 N 41 4.330929 3.839981 5.011480 5.161416 5.171820 5.854889 H 42 5.349482 4.120524 5.114788 5.289148 5.071632 6.025153 H 43 4.259181 4.178521 5.236062 5.185440 5.488509 6.108217 H 44 4.021269 4.583370 5.868637 6.084231 6.053025 6.644885 H 45 4.493349 2.754651 4.103147 4.651484 4.233254 4.726140 C 46 5.008741 1.531549 2.517632 2.711402 2.799703 3.396315 H 47 5.999519 2.185176 2.724173 2.955505 2.578479 3.697613 H 48 4.989027 2.190366 2.832514 2.601322 3.264161 3.722613 H 49 5.630265 1.135685 2.112558 2.991158 2.359149 2.419693 C 50 3.572391 4.554020 5.581058 5.937596 6.429318 5.367574 C 51 4.440649 5.406170 6.160070 6.342308 7.107444 5.815971 O 52 5.693253 5.462669 5.924170 6.142320 6.854477 5.365535 H 53 6.126735 5.871545 6.361508 6.705787 7.224552 5.737744 H 54 4.243217 5.297237 5.982270 5.985203 6.979082 5.737636 C 55 4.809640 6.830835 7.672197 7.868753 8.602207 7.335858 H 56 5.015245 7.453540 8.255949 8.327478 9.225982 7.966854 C 57 4.034607 6.853792 7.929285 8.230024 8.781257 7.717639 C 58 3.548155 7.522536 8.685260 8.878635 9.545002 8.620152 O 59 3.405299 7.819375 9.120070 9.395063 9.890326 9.146907 H 60 4.331280 8.750704 10.046073 10.337293 10.812914 10.040948 H 61 2.821153 7.001906 8.147567 8.237300 9.028815 8.169169 H 62 4.539124 8.520945 9.619843 9.768520 10.511883 9.506952 H 63 4.908453 7.573284 8.648510 9.039005 9.453124 8.374650 O 64 3.305397 5.620580 6.794605 7.187926 7.580589 6.652902 H 65 4.387352 4.239776 5.191043 5.710576 5.957974 4.861289 C 66 9.892053 11.192207 11.578580 11.680247 12.515228 10.935211 O 67 10.399274 12.005017 12.493301 12.673405 13.405208 11.855606 H 68 11.343761 12.764586 13.190595 13.376993 14.088125 12.508938 C 69 9.673326 10.289398 10.575784 10.741688 11.469025 9.851846 O 70 9.540565 9.740894 9.878559 9.943719 10.790246 9.145035 1 0 H 25 C 26 N 27 H 28 H 29 H 30 ------------------------------------------------------------------------------ H 71 10.347792 10.153066 10.165686 10.230958 11.042036 9.371959 H 72 10.632984 10.998757 11.225168 11.440409 12.074843 10.441305 C 73 8.488885 9.196753 9.624856 9.891504 10.495302 8.937362 N 74 8.890324 9.961678 10.519449 10.883148 11.343877 9.855382 H 75 9.146489 10.677293 11.288605 11.608526 12.142643 10.667070 H 76 9.772226 10.505755 10.987595 11.393685 11.769167 10.261912 H 77 8.218613 9.406697 10.068226 10.492862 10.864464 9.450720 H 78 8.493250 8.562205 8.893388 9.212304 9.720567 8.140453 C 79 7.206655 8.447446 8.988962 9.167272 9.920935 8.425196 O 80 6.135505 7.653179 8.378916 8.655419 9.275981 7.892678 H 81 7.154259 7.997494 8.408834 8.491295 9.370208 7.835964 O 82 7.520785 9.503515 10.131099 10.253442 11.086618 9.641256 C 83 8.715754 10.518670 11.013454 11.052864 11.988502 10.481621 C 84 9.159676 11.609362 12.208300 12.222645 13.194688 11.750024 N 85 10.382272 12.749255 13.257354 13.195347 14.258967 12.786769 H 86 10.295387 12.519695 12.959889 12.823213 13.973910 12.508815 H 87 11.147927 13.238410 13.683653 13.649513 14.672081 13.148157 H 88 10.741245 13.457072 14.031173 13.963601 15.035985 13.603186 H 89 9.519277 12.095361 12.758887 12.851289 13.720644 12.284313 H 90 8.383499 11.226672 11.907746 11.888607 12.903027 11.537566 H 91 8.614085 10.166652 10.563034 10.511030 11.557943 10.042690 H 92 10.733667 11.895195 12.184067 12.218942 13.129849 11.523228 1 0 C 31 O 32 H 33 H 34 C 35 O 36 ------------------------------------------------------------------------------ C 31 0.000000 O 32 1.413861 0.000000 H 33 1.952853 0.972503 0.000000 H 34 1.125470 2.100791 2.245033 0.000000 C 35 1.545005 2.425583 2.750570 2.202392 0.000000 O 36 2.415936 2.912390 2.736775 2.638527 1.430328 0.000000 H 37 2.201683 2.647156 3.120654 3.136294 1.125274 2.111032 C 38 2.546447 3.785245 4.144138 2.820888 1.542809 2.373501 H 39 2.867618 4.169771 4.352274 2.680674 2.196739 2.544080 C 40 2.957582 4.230775 4.852535 3.340872 2.544033 3.755956 N 41 4.329598 5.668228 6.232389 4.478611 3.866124 4.868563 H 42 4.915569 6.199791 6.858800 5.117442 4.629401 5.753512 H 43 4.499742 5.902008 6.360689 4.386494 4.162867 4.980284 H 44 4.902425 6.200110 6.714552 5.113734 4.128004 4.988289 H 45 3.392221 4.431700 5.155686 4.058880 2.833095 4.140746 C 46 2.496388 3.710019 4.414826 2.738050 2.949196 4.201509 H 47 3.486228 4.542982 5.332182 3.766539 3.979533 5.290575 H 48 2.722483 4.001783 4.531923 2.478935 3.339165 4.331872 H 49 2.195553 2.636653 3.577402 3.146890 2.695956 4.043362 C 50 3.196801 3.051372 2.681742 3.601496 2.413472 1.424843 C 51 3.902430 3.496721 2.728798 3.974438 3.591490 2.432072 O 52 4.073665 3.202039 2.352113 4.231093 4.185510 3.381423 H 53 4.587144 3.603155 2.913058 4.930121 4.562820 3.839258 H 54 3.745593 3.576058 2.749757 3.496992 3.630305 2.442643 C 55 5.344259 4.994720 4.259051 5.413141 4.765142 3.462380 H 56 5.919859 5.683739 4.876786 5.786861 5.407822 4.019768 C 57 5.487274 5.377136 4.859427 5.712579 4.502101 3.261953 C 58 6.165543 6.346502 5.839412 6.208006 5.067542 3.769254 O 59 6.633906 6.962296 6.621957 6.801303 5.310694 4.244849 H 60 7.562833 7.824141 7.456143 7.743682 6.242569 5.173577 H 61 5.632992 5.989145 5.481672 5.513501 4.612661 3.286252 H 62 7.110407 7.203475 6.602523 7.078534 6.107713 4.758093 H 63 6.286529 6.048918 5.581187 6.637608 5.264796 4.168653 O 64 4.382369 4.395411 4.093610 4.791423 3.236734 2.226153 H 65 3.094574 2.630328 2.480180 3.787221 2.489573 2.129794 C 66 9.751573 8.925505 8.042654 9.706648 9.628929 8.451767 O 67 10.578183 9.766472 8.933775 10.627081 10.294315 9.107392 H 68 11.363647 10.487085 9.661437 11.425910 11.134921 9.982955 C 69 8.934427 7.954289 7.118583 8.991568 8.937633 7.908019 O 70 8.400841 7.406143 6.528632 8.341630 8.620030 7.643636 H 71 8.888268 7.807053 6.967474 8.847296 9.223757 8.339108 H 72 9.711950 8.642616 7.859194 9.840195 9.745652 8.792342 C 73 7.858370 6.905876 6.133942 8.045517 7.707568 6.707002 N 74 8.667879 7.763264 7.083828 8.973598 8.303222 7.314092 H 75 9.325355 8.510329 7.790209 9.561044 8.885837 7.793989 H 76 9.285645 8.284645 7.651647 9.649974 8.986610 8.091975 1 0 C 31 O 32 H 33 H 34 C 35 O 36 ------------------------------------------------------------------------------ H 77 8.150312 7.308959 6.703965 8.539739 7.655439 6.707620 H 78 7.320152 6.237442 5.529011 7.593537 7.299915 6.465280 C 79 6.999132 6.253200 5.408465 7.053366 6.764861 5.607302 O 80 6.232855 5.600668 4.865648 6.425507 5.758434 4.607065 H 81 6.538173 5.773663 4.859781 6.467570 6.522652 5.402816 O 82 8.004614 7.418475 6.559155 7.963909 7.632749 6.345651 C 83 9.013050 8.373159 7.460872 8.868570 8.798643 7.518969 C 84 10.075997 9.577167 8.675284 9.885214 9.713867 8.355627 N 85 11.211912 10.703726 9.769484 10.930483 10.955749 9.599369 H 86 10.985062 10.509648 9.554973 10.612359 10.833054 9.489442 H 87 11.721078 11.106049 10.173110 11.485884 11.520670 10.201900 H 88 11.910148 11.478645 10.555643 11.615023 11.565692 10.177691 H 89 10.583127 10.056453 9.196235 10.493403 10.110599 8.767133 H 90 9.679919 9.332414 8.444129 9.432838 9.234865 7.834121 H 91 8.659337 8.040002 7.089905 8.399666 8.600489 7.342491 H 92 10.458342 9.616932 8.708167 10.335338 10.446713 9.276843 1 0 H 37 C 38 H 39 C 40 N 41 H 42 ------------------------------------------------------------------------------ H 37 0.000000 C 38 2.203019 0.000000 H 39 3.130038 1.127585 0.000000 C 40 2.868321 1.550738 2.218999 0.000000 N 41 4.244066 2.502135 2.740423 1.498464 0.000000 H 42 4.892138 3.404688 3.707417 2.096448 1.027205 0.000000 H 43 4.765495 2.751419 2.549169 2.116173 1.033077 1.676386 H 44 4.393781 2.679445 2.984154 2.087718 1.033984 1.678859 H 45 2.692029 2.191063 3.138890 1.135960 2.120104 2.412718 C 46 3.404606 2.545895 2.887573 1.535144 2.501541 2.722345 H 47 4.257354 3.519147 3.901649 2.183254 2.737418 2.516273 H 48 4.069936 2.833566 2.717505 2.202036 2.780298 3.098523 H 49 2.477758 3.266826 4.056967 2.713269 4.108548 4.301067 C 50 2.530291 3.640890 3.958619 4.914857 6.128067 6.965902 C 51 3.931129 4.791392 4.824346 6.087080 7.269476 8.127159 O 52 4.386233 5.583223 5.710356 6.669276 7.983061 8.745384 H 53 4.529506 6.016108 6.286843 7.068428 8.425521 9.164029 H 54 4.261613 4.638444 4.420884 5.942334 7.021356 7.898980 C 55 4.991684 5.792833 5.797440 7.207986 8.281067 9.195423 H 56 5.804631 6.278654 6.088286 7.745323 8.708917 9.660377 C 57 4.564360 5.314474 5.453324 6.763188 7.728956 8.658508 C 58 5.320174 5.483977 5.405151 7.011091 7.722271 8.711917 O 59 5.407410 5.473568 5.526341 6.921457 7.481880 8.447188 H 60 6.276171 6.421876 6.485561 7.849170 8.381044 9.335931 H 61 5.086295 4.871534 4.601895 6.421091 7.050837 8.062901 H 62 6.383128 6.552137 6.395741 8.090163 8.779759 9.779560 H 63 5.115955 6.119785 6.387605 7.499343 8.489159 9.384385 O 64 3.166109 4.091997 4.438882 5.459593 6.496100 7.380786 H 65 2.185409 3.912126 4.465741 4.925264 6.273604 7.001099 C 66 9.780972 10.823772 10.756089 12.144186 13.307363 14.183096 O 67 10.339342 11.467226 11.471671 12.816182 13.966364 14.853311 H 68 11.152574 12.346706 12.368964 13.668153 14.847874 15.719931 C 69 9.002515 10.259211 10.299422 11.468931 12.731770 13.546221 O 70 8.807649 9.944360 9.902230 11.092616 12.356854 13.145844 H 71 9.381148 10.592555 10.577791 11.665195 12.967286 13.716504 H 72 9.722461 11.118623 11.226437 12.274989 13.581775 14.365400 C 73 7.670076 9.041050 9.186149 10.250603 11.525631 12.335572 N 74 8.116544 9.590507 9.833104 10.817951 12.068575 12.882885 H 75 8.760069 10.090263 10.262114 11.392807 12.578831 13.434040 H 76 8.722916 10.327775 10.630316 11.485296 12.781580 13.557610 H 77 7.387723 8.911792 9.227021 10.128454 11.364215 12.171190 H 78 7.190474 8.723572 8.952736 9.815847 11.162461 11.912192 C 79 6.896907 7.979692 7.996978 9.290659 10.474514 11.340188 O 80 5.785682 6.940802 7.068830 8.271332 9.441363 10.311116 H 81 6.788662 7.749470 7.676905 9.011898 10.202608 11.050124 O 82 7.833478 8.688717 8.600727 10.098684 11.166858 12.087674 1 0 H 37 C 38 H 39 C 40 N 41 H 42 ------------------------------------------------------------------------------ C 83 9.069710 9.860838 9.688856 11.253227 12.317406 13.235124 C 84 10.016719 10.628148 10.388075 12.092410 13.043060 14.003208 N 85 11.324495 11.850779 11.532067 13.304333 14.230517 15.191014 H 86 11.289250 11.700352 11.306284 13.129658 14.032929 14.985531 H 87 11.833230 12.502188 12.236797 13.927490 14.918347 15.860863 H 88 11.943298 12.376087 12.028539 13.862541 14.720705 15.701458 H 89 10.305757 11.038815 10.885544 12.510062 13.473331 14.432901 H 90 9.608401 10.020298 9.710945 11.518829 12.377301 13.359948 H 91 8.984497 9.646910 9.386625 11.004516 12.055957 12.961489 H 92 10.660273 11.636450 11.506492 12.939603 14.095835 14.966433 1 0 H 43 H 44 H 45 C 46 H 47 H 48 ------------------------------------------------------------------------------ H 43 0.000000 H 44 1.651629 0.000000 H 45 3.010328 2.407661 0.000000 C 46 2.766823 3.397727 2.193279 0.000000 H 47 3.104057 3.684186 2.516330 1.127098 0.000000 H 48 2.610537 3.724481 3.139515 1.125207 1.818929 0.000000 H 49 4.681592 4.709244 2.474475 2.199193 2.570616 3.136927 C 50 6.340588 6.193051 5.070181 5.306443 6.341370 5.554193 C 51 7.321095 7.419903 6.398994 6.238929 7.307274 6.274728 O 52 8.085072 8.253882 6.906287 6.560382 7.548346 6.643860 H 53 8.627072 8.638659 7.159609 7.042091 7.987422 7.255194 H 54 6.920058 7.245258 6.445497 5.982090 7.079785 5.820176 C 55 8.327941 8.273428 7.469715 7.566073 8.647770 7.608824 H 56 8.630205 8.704295 8.135390 8.077024 9.187706 7.974870 C 57 7.871042 7.544848 6.905971 7.419490 8.474432 7.587033 C 58 7.734880 7.426188 7.285057 7.811724 8.885222 7.849656 O 59 7.588325 7.010896 7.070569 7.954781 8.959458 8.103727 H 60 8.499075 7.861803 7.952533 8.906960 9.901286 9.069940 H 61 6.944866 6.817207 6.850901 7.163813 8.256516 7.075614 H 62 8.738011 8.485575 8.394396 8.841154 9.929849 8.819031 H 63 8.723500 8.243305 7.498980 8.210550 9.221551 8.481591 O 64 6.750991 6.332740 5.511013 6.172387 7.185129 6.469422 H 65 6.629565 6.390198 4.875565 5.216947 6.150078 5.646913 C 66 13.294387 13.393915 12.392368 12.200531 13.235650 12.151480 O 67 14.012744 13.964567 12.980809 13.002609 14.037707 13.031002 H 68 14.906183 14.864360 13.812700 13.811686 14.830273 13.850423 C 69 12.791986 12.884930 11.646351 11.423837 12.405139 11.452863 O 70 12.349054 12.612021 11.362659 10.882908 11.848424 10.819327 H 71 12.974816 13.270272 11.913411 11.361378 12.282489 11.309491 H 72 13.691589 13.740580 12.384646 12.204281 13.147680 12.289783 C 73 11.663491 11.624402 10.347081 10.320847 11.298831 10.450078 N 74 12.285812 12.057127 10.799809 11.055267 12.020191 11.285003 H 75 12.750012 12.519960 11.420138 11.694594 12.694699 11.873344 H 76 13.043649 12.790164 11.405118 11.674599 12.596987 11.953475 H 77 11.634298 11.302991 10.048785 10.462483 11.414931 10.758752 H 78 11.354065 11.324608 9.857276 9.786634 10.709157 9.976677 C 79 10.523502 10.554456 9.508498 9.421824 10.461680 9.450554 O 80 9.569317 9.441763 8.407774 8.567278 9.604202 8.699652 H 81 10.182458 10.382200 9.325179 8.984311 10.020489 8.919252 O 82 11.148749 11.165233 10.371990 10.343511 11.421679 10.303213 C 83 12.233018 12.371080 11.589349 11.383286 12.459837 11.258607 C 84 12.913161 13.008468 12.458007 12.348393 13.451353 12.185599 N 85 14.034917 14.234712 13.731284 13.480494 14.583052 13.238788 H 86 13.776480 14.093149 13.627811 13.221852 14.320011 12.904586 H 87 14.759515 14.945783 14.312306 14.056372 15.143604 13.850668 H 88 14.504851 14.670206 14.299084 14.116549 15.230502 13.861740 1 0 H 43 H 44 H 45 C 46 H 47 H 48 ------------------------------------------------------------------------------ H 89 13.410678 13.374970 12.790695 12.856358 13.951773 12.775853 H 90 12.201035 12.306152 11.936157 11.844330 12.962296 11.637982 H 91 11.902361 12.187705 11.427550 11.014417 12.086701 10.799468 H 92 14.032289 14.228440 13.240337 12.908877 13.938626 12.795022 1 0 H 49 C 50 C 51 O 52 H 53 H 54 ------------------------------------------------------------------------------ H 49 0.000000 C 50 4.609623 0.000000 C 51 5.653063 1.551504 0.000000 O 52 5.657678 2.434521 1.403130 0.000000 H 53 5.886367 2.636928 1.939921 0.968753 0.000000 H 54 5.762441 2.216629 1.127632 2.014687 2.833151 0.000000 C 55 6.999674 2.466307 1.544956 2.477865 2.605522 2.208961 H 56 7.754808 3.321954 2.218122 3.144917 3.465357 2.363185 C 57 6.882148 2.363000 2.441347 3.569922 3.534386 3.130330 C 58 7.668776 3.397997 3.459326 4.767308 4.916547 3.731590 O 59 7.842496 4.027130 4.531333 5.824145 5.876479 4.872634 H 60 8.733659 4.829840 5.226249 6.463321 6.433878 5.624350 H 61 7.293390 3.310953 3.333418 4.724839 5.082286 3.274261 H 62 8.701039 4.290935 4.025978 5.234915 5.362943 4.252052 H 63 7.459462 3.102554 3.259792 4.125987 3.829892 4.109578 O 64 5.556364 1.414254 2.410188 3.484649 3.470392 3.117572 H 65 4.070331 1.124621 2.246912 2.520637 2.443678 3.037880 C 66 11.367790 7.355868 6.058606 5.738639 5.544173 6.430409 O 67 12.082688 7.927578 6.795852 6.584577 6.243465 7.304848 H 68 12.823710 8.779400 7.644158 7.325408 6.948870 8.159589 C 69 10.398316 6.734115 5.492281 4.864724 4.548558 5.985746 O 70 9.966667 6.616872 5.241753 4.456428 4.364611 5.531198 H 71 10.362980 7.315778 5.982235 5.046515 4.919567 6.268256 H 72 11.035470 7.560763 6.411209 5.671210 5.238435 6.975436 C 73 9.209895 5.433329 4.374868 3.831598 3.334727 5.082743 N 74 9.842817 5.955829 5.175371 4.839291 4.179285 6.026734 H 75 10.604587 6.488559 5.649543 5.491680 4.936013 6.417341 H 76 10.322953 6.704726 5.984591 5.486353 4.749013 6.863152 H 77 9.218530 5.320029 4.767512 4.572842 3.838186 5.724028 H 78 8.520745 5.174077 4.228260 3.386266 2.759868 4.998977 C 79 8.587959 4.465554 3.232382 3.068679 2.882760 3.802806 O 80 7.695205 3.361730 2.470799 2.684148 2.366891 3.318510 H 81 8.257058 4.421696 2.980575 2.614483 2.728136 3.295576 O 82 9.691886 5.318887 4.117710 4.293251 4.210332 4.517126 C 83 10.781084 6.563381 5.223357 5.212168 5.205157 5.447659 C 84 11.889754 7.486675 6.243830 6.481838 6.500156 6.400394 N 85 13.098096 8.799613 7.473007 7.625237 7.708308 7.504428 H 86 12.949263 8.794784 7.394496 7.525762 7.726877 7.282563 H 87 13.547897 9.313766 7.970924 7.966882 7.969439 8.078480 H 88 13.808150 9.421624 8.161498 8.435575 8.521070 8.176908 H 89 12.282052 7.797778 6.689457 6.939766 6.814758 7.001578 H 90 11.553357 7.100872 5.917966 6.383848 6.507693 5.967434 H 91 10.532198 6.521882 5.058652 4.980465 5.156784 5.078030 H 92 12.132781 8.248066 6.871176 6.479759 6.369429 7.121437 1 0 C 55 H 56 C 57 C 58 O 59 H 60 ------------------------------------------------------------------------------ C 55 0.000000 H 56 1.121534 0.000000 C 57 1.543625 2.223124 0.000000 C 58 2.550110 2.578101 1.532988 0.000000 O 59 3.778274 3.973016 2.401512 1.414656 0.000000 H 60 4.257141 4.385435 2.913239 1.950703 0.967726 0.000000 H 61 2.817578 2.655205 2.191704 1.124260 2.031746 2.757207 H 62 2.806059 2.498930 2.184728 1.120197 2.107104 2.166150 H 63 2.219321 2.951811 1.125626 2.202264 2.674264 2.875941 O 64 2.430904 3.273932 1.445805 2.414759 2.766210 3.515638 H 65 3.209353 4.194599 3.126238 4.346330 4.832529 5.579204 C 66 5.169205 4.916411 6.319817 7.001365 8.200292 8.193141 O 67 5.707458 5.541536 6.595392 7.243090 8.290924 8.130225 H 68 6.619182 6.480186 7.520176 8.204675 9.235869 9.058947 C 69 4.895568 4.931194 6.116973 7.087380 8.267397 8.381583 O 70 4.973331 4.924781 6.386869 7.334585 8.611834 8.860706 H 71 5.844139 5.852195 7.249993 8.255546 9.517826 9.779965 H 72 5.856506 5.986466 6.991954 8.035253 9.148833 9.223367 C 73 3.734053 4.051170 4.806066 5.940625 7.024154 7.170866 N 74 4.279912 4.695293 4.944505 6.058509 6.935033 6.911681 H 75 4.539803 4.754957 5.150752 6.051961 6.931237 6.792382 H 76 5.218169 5.684570 5.856023 7.027908 7.847210 7.810638 H 77 3.858425 4.453573 4.262212 5.453314 6.199655 6.183455 H 78 3.963288 4.484127 5.023806 6.324213 7.358667 7.609832 C 79 2.411160 2.530475 3.682097 4.651033 5.869116 6.093151 O 80 1.438139 2.097391 2.403248 3.600696 4.688482 4.964662 H 81 2.624193 2.590290 4.115452 5.022174 6.328357 6.680275 O 82 2.922217 2.584980 3.972525 4.535703 5.764141 5.814925 C 83 4.210829 3.705779 5.367155 5.816214 7.080793 7.102476 C 84 5.030075 4.350433 5.922911 6.028043 7.195406 7.051653 N 85 6.372303 5.613404 7.341260 7.370860 8.554091 8.405291 H 86 6.443685 5.600440 7.526536 7.522202 8.777936 8.723316 H 87 6.907554 6.257478 7.923257 8.101078 9.278918 9.120243 H 88 6.974114 6.169454 7.796864 7.657816 8.754983 8.517335 H 89 5.350864 4.827300 6.040488 6.182986 7.209838 6.938180 H 90 4.665127 3.830538 5.439153 5.295468 6.457522 6.321911 H 91 4.303917 3.682417 5.633657 6.046929 7.399299 7.542000 H 92 6.086284 5.733393 7.316019 7.932984 9.177213 9.183723 1 0 H 61 H 62 H 63 O 64 H 65 C 66 ------------------------------------------------------------------------------ H 61 0.000000 H 62 1.838184 0.000000 H 63 3.133834 2.577187 0.000000 O 64 2.672374 3.389974 2.049986 0.000000 H 65 4.386734 5.222741 3.570357 2.071883 0.000000 C 66 7.448384 6.437051 6.205039 7.435417 7.672859 0.000000 O 67 7.865711 6.596575 6.254340 7.784803 8.209653 1.415993 H 68 8.831581 7.562282 7.144431 8.674491 8.998431 1.959584 C 69 7.514320 6.751432 5.998369 7.003153 6.854209 1.547678 O 70 7.559762 7.090644 6.500870 7.139165 6.759233 2.386780 H 71 8.469378 8.044767 7.340399 7.918782 7.355719 3.021914 H 72 8.524026 7.711003 6.756440 7.822137 7.556015 2.199955 C 73 6.456637 5.752371 4.599234 5.613024 5.492510 2.560230 N 74 6.792403 5.806716 4.404487 5.819319 5.958709 3.104196 H 75 6.828948 5.617105 4.588993 6.213157 6.633164 2.719525 H 76 7.772130 6.808143 5.261456 6.622301 6.571313 3.536797 H 77 6.255763 5.320522 3.595916 5.052471 5.281121 3.979660 H 78 6.774835 6.323791 4.861030 5.555070 5.028501 3.529054 C 79 5.049293 4.448192 3.754012 4.625172 4.810683 2.893016 O 80 4.125466 3.626264 2.411615 3.305770 3.720183 4.169827 H 81 5.180721 4.910117 4.445093 4.882195 4.796900 3.240883 O 82 5.001457 3.998123 3.991696 5.205173 5.848419 2.470250 C 83 6.171053 5.181625 5.428864 6.576683 7.080860 1.540224 C 84 6.428169 5.163721 5.931328 7.275131 8.122513 2.563415 N 85 7.670574 6.478721 7.403353 8.673196 9.446300 3.145157 H 86 7.674525 6.685485 7.733287 8.795867 9.479022 3.520211 H 87 8.456943 7.244402 7.900693 9.230681 9.867678 2.849270 H 88 7.978277 6.679265 7.829056 9.177469 10.121479 4.062245 H 89 6.756552 5.281484 5.840711 7.429485 8.369678 2.756821 H 90 5.617516 4.367873 5.571622 6.813815 7.859314 3.522472 H 91 6.202170 5.498379 5.899151 6.734294 7.079506 2.173032 H 92 8.294633 7.337809 7.274298 8.417290 8.578026 1.127697 1 0 O 67 H 68 C 69 O 70 H 71 H 72 ------------------------------------------------------------------------------ O 67 0.000000 H 68 0.970902 0.000000 C 69 2.424032 2.783878 0.000000 O 70 3.626793 3.962905 1.410070 0.000000 H 71 4.163220 4.297393 1.953886 0.971710 0.000000 H 72 2.636115 2.622681 1.124971 2.115102 2.160048 0.000000 C 73 3.038625 3.645028 1.558896 2.368907 3.030826 2.213938 N 74 2.860554 3.416334 2.527154 3.706744 4.270185 2.748463 H 75 2.124059 2.774366 2.699811 3.993442 4.624110 2.975761 H 76 3.163940 3.444201 2.779299 4.001945 4.354693 2.570819 H 77 3.734929 4.357497 3.413442 4.438458 5.046762 3.716185 H 78 4.074242 4.561528 2.203979 2.586888 3.016600 2.587319 C 79 3.586375 4.414764 2.492160 2.785883 3.688647 3.488352 O 80 4.580787 5.443524 3.744383 4.100961 4.942160 4.603066 H 81 4.259236 5.015049 2.722426 2.406577 3.290218 3.772096 O 82 2.963812 3.906927 2.885179 3.396882 4.345819 3.890598 C 83 2.392442 3.207775 2.550917 2.948328 3.823247 3.518941 C 84 2.773746 3.525125 3.917503 4.433974 5.249410 4.726834 N 85 3.419365 3.858921 4.630316 4.972667 5.635217 5.304358 H 86 4.123669 4.560385 4.864776 4.911892 5.549477 5.616832 H 87 3.012010 3.213630 4.359890 4.790461 5.321556 4.846234 H 88 4.092390 4.493518 5.575259 5.990041 6.659389 6.213787 H 89 2.363416 3.097485 4.104278 4.929070 5.707626 4.745075 H 90 3.787893 4.602576 4.704774 5.082633 5.967548 5.620143 H 91 3.348452 4.040491 2.869475 2.695171 3.550497 3.901605 H 92 2.106370 2.225471 2.173500 2.569692 2.964529 2.572621 1 0 C 73 N 74 H 75 H 76 H 77 H 78 ------------------------------------------------------------------------------ C 73 0.000000 N 74 1.491735 0.000000 H 75 2.081377 1.033879 0.000000 H 76 2.084526 1.027707 1.676305 0.000000 H 77 2.074822 1.026330 1.676483 1.677839 0.000000 H 78 1.131664 2.136572 3.000669 2.400786 2.453007 0.000000 C 79 1.554650 2.536679 2.785952 3.426244 2.708213 2.195026 O 80 2.415518 2.852911 3.212548 3.780239 2.478898 2.731721 H 81 2.202952 3.496474 3.808373 4.265686 3.724004 2.502862 O 82 2.436377 2.941458 2.654288 3.894183 3.211336 3.400544 C 83 2.930787 3.585001 3.152544 4.339011 4.174194 3.937079 C 84 4.266340 4.544437 3.824789 5.299039 5.054963 5.344038 N 85 5.357176 5.723534 4.993214 6.347047 6.361145 6.397392 H 86 5.654862 6.250671 5.636553 6.899976 6.882213 6.610823 H 87 5.307195 5.622374 4.890213 6.098216 6.381135 6.329537 H 88 6.210661 6.426758 5.607758 7.061158 7.002779 7.284263 H 89 4.326120 4.221912 3.332595 4.913346 4.710334 5.454039 H 90 4.796116 5.103587 4.441116 5.971222 5.428119 5.821850 H 91 3.387877 4.370332 4.118277 5.098034 4.933787 4.196563 H 92 3.512096 4.151902 3.786044 4.449982 5.067662 4.343154 0 C 79 O 80 H 81 O 82 C 83 C 84 ------------------------------------------------------------------------------ C 79 0.000000 O 80 1.413961 0.000000 H 81 1.128157 2.126360 0.000000 O 82 1.425808 2.229396 2.128355 0.000000 C 83 2.384480 3.554692 2.664862 1.438496 0.000000 C 84 3.668291 4.553068 4.061909 2.343486 1.544788 0.000000 N 85 4.902344 5.931956 5.099669 3.705970 2.544463 1.484347 H 86 5.066318 6.151822 5.037661 3.996626 2.782914 2.091072 H 87 5.148073 6.282823 5.371505 4.083006 2.793722 2.084014 H 88 5.707642 6.609583 5.976997 4.407183 3.425222 2.068966 H 89 3.973577 4.699529 4.618733 2.647189 2.191129 1.132379 H 90 3.862349 4.502081 4.197644 2.495084 2.186312 1.130689 H 91 2.654819 3.892729 2.436512 2.093736 1.127848 2.229296 H 92 3.835380 5.183121 3.939532 3.416217 2.183614 2.946569 1 0 N 85 H 86 H 87 H 88 H 89 H 90 ------------------------------------------------------------------------------ N 85 0.000000 H 86 1.028011 0.000000 H 87 1.027689 1.671687 0.000000 H 88 1.033607 1.671964 1.669394 0.000000 H 89 2.127435 3.003223 2.422473 2.404026 0.000000 H 90 2.129303 2.449119 2.998739 2.395126 1.838432 0.000000 H 91 2.817252 2.626972 3.140280 3.761710 3.150820 2.602428 H 92 2.974716 3.191259 2.440806 3.933716 3.298274 3.961398 0 H 91 H 92 ------------------------------ H 91 0.000000 H 92 2.415732 0.000000 EIGENVALUES -54.20159 -53.93094 -53.01996 -52.82801 -51.28364 -51.19021 -50.77976 -50.32307 -49.93331 -49.76871 -49.54889 -49.38340 -49.12174 -48.98106 -48.66776 -48.47620 -48.25992 -47.73328 -46.98410 -46.19783 -43.79200 -43.03139 -42.72735 -42.41131 -42.33238 -41.89497 -40.92897 -40.87088 -39.22074 -37.86372 -37.57612 -36.82813 -36.20847 -35.86782 -35.66612 -35.33135 -34.68171 -34.16641 -34.09299 -33.81232 -33.20999 -32.57978 -31.60871 -31.57313 -31.33700 -31.23432 -31.21051 -31.11503 -31.02122 -30.93877 -30.90135 -30.79703 -30.52517 -30.45602 -30.35255 -30.34671 -30.26668 -29.99955 -29.87226 -29.68537 -29.51638 -29.41909 -29.22144 -29.07605 -28.99144 -28.83082 -28.68809 -28.57278 -28.52889 -28.42148 -28.32509 -28.16881 -27.94087 -27.63542 -27.53519 -27.47292 -27.35273 -27.15824 -27.03907 -26.86321 -26.79221 -26.75591 -26.66144 -26.49202 -26.29723 -26.24287 -26.20284 -26.05556 -25.96136 -25.77054 -25.62500 -25.53546 -25.40945 -25.24036 -25.14556 -25.08451 -24.99548 -24.92906 -24.72637 -24.63357 -24.49975 -24.42814 -24.27013 -24.07813 -24.00982 -23.94101 -23.86193 -23.73433 -23.66179 -23.54880 -23.38725 -23.26787 -23.22107 -23.08082 -22.83858 -22.80893 -22.45855 -22.33556 -22.24033 -22.03232 -21.67165 -21.29275 -21.04284 -11.58516 -11.15051 -11.05321 -10.87394 -10.48065 -10.30144 -10.13919 -10.03818 -9.78718 -9.57428 -9.48943 -9.48293 -9.38187 -9.37173 -9.14886 -9.13619 -9.07932 -9.07699 -9.04682 -9.04179 -8.92106 -8.80649 -8.79231 -8.75647 -8.75235 -8.67073 -8.64710 -8.60461 -8.59436 -8.57711 -8.56184 -8.50301 -8.47572 -8.44396 -8.42790 -8.39806 -8.33540 -8.31626 -8.26622 -8.24800 -8.22108 -8.16744 -8.16446 -8.14230 -8.08935 -8.08054 -8.06875 -7.99141 -7.97017 -7.95800 -7.93206 -7.85297 -7.77459 -7.76697 -7.72181 -7.68981 -7.66558 -7.65309 -7.56107 -7.55800 -7.53358 -7.50970 -7.47140 -7.40763 -7.36544 -7.32032 -7.28583 -7.18871 -7.10337 -7.08225 -6.95538 -6.85671 -6.76386 -6.60403 -6.58613 -6.45430 -6.41859 -6.41551 -6.15583 -6.06923 -5.98734 -5.94232 -5.87669 -5.78431 -5.72870 -5.62202 -5.46071 -5.44504 -5.37889 -5.07796 -5.01637 -4.76418 -3.89884 -3.85207 -3.54905 NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS ATOM NO. TYPE CHARGE ATOM ELECTRON DENSITY 1 C 0.1416 3.8584 2 O -0.3390 6.3390 3 C -0.1012 4.1012 4 N -0.0542 5.0542 5 H 0.2905 0.7095 6 H 0.2814 0.7186 7 H 0.2492 0.7508 8 H 0.1987 0.8013 9 C 0.0101 3.9899 10 O -0.3406 6.3406 11 H 0.2855 0.7145 12 H 0.1208 0.8792 13 C -0.0080 4.0080 14 O -0.2997 6.2997 15 H 0.2592 0.7408 16 H 0.1376 0.8624 17 C -0.0121 4.0121 18 C -0.0097 4.0097 19 O -0.4266 6.4266 20 H 0.2686 0.7314 21 H 0.1273 0.8727 22 H 0.1408 0.8592 23 H 0.0871 0.9129 24 O -0.2858 6.2858 25 H 0.1585 0.8415 26 C -0.0706 4.0706 27 N -0.0619 5.0619 28 H 0.2680 0.7320 29 H 0.2847 0.7153 30 H 0.2962 0.7038 31 C -0.0106 4.0106 32 O -0.3364 6.3364 33 H 0.2634 0.7366 34 H 0.1323 0.8677 35 C -0.0026 4.0026 36 O -0.2884 6.2884 37 H 0.1346 0.8654 38 C 0.0225 3.9775 39 H 0.1545 0.8455 40 C -0.0695 4.0695 41 N -0.0634 5.0634 42 H 0.2771 0.7229 43 H 0.2834 0.7166 44 H 0.2881 0.7119 45 H 0.1743 0.8257 46 C -0.2171 4.2171 47 H 0.1525 0.8475 48 H 0.1436 0.8564 49 H 0.1779 0.8221 50 C 0.1080 3.8920 51 C -0.0309 4.0309 52 O -0.2998 6.2998 53 H 0.2221 0.7779 54 H 0.1699 0.8301 55 C -0.0069 4.0069 56 H 0.1456 0.8544 57 C -0.0078 4.0078 58 C -0.0256 4.0256 59 O -0.3767 6.3767 60 H 0.2527 0.7473 61 H 0.1142 0.8858 62 H 0.1176 0.8824 63 H 0.1472 0.8528 64 O -0.3072 6.3072 65 H 0.1447 0.8553 66 C -0.0388 4.0388 67 O -0.3639 6.3639 68 H 0.2680 0.7320 69 C 0.0049 3.9951 70 O -0.3177 6.3177 71 H 0.2740 0.7260 72 H 0.1448 0.8552 73 C -0.1254 4.1254 74 N -0.0574 5.0574 75 H 0.2828 0.7172 76 H 0.2760 0.7240 77 H 0.2702 0.7298 78 H 0.1816 0.8184 79 C 0.1473 3.8527 80 O -0.2932 6.2932 81 H 0.1747 0.8253 82 O -0.2976 6.2976 83 C 0.0217 3.9783 84 C -0.1396 4.1396 85 N -0.0612 5.0612 86 H 0.2693 0.7307 87 H 0.2657 0.7343 88 H 0.2941 0.7059 89 H 0.1863 0.8137 90 H 0.1726 0.8274 91 H 0.1421 0.8579 92 H 0.1393 0.8607 DIPOLE X Y Z TOTAL POINT-CHG. 5.540 -8.455 -19.076 21.589 HYBRID -0.228 0.205 -1.477 1.509 SUM 5.312 -8.250 -20.553 22.775 CARTESIAN COORDINATES NO. ATOM X Y Z 1 C -0.4825 0.2771 3.4208 2 O 0.9525 0.2771 3.4208 3 C -1.0525 1.7128 3.4208 4 N -0.3240 2.6342 2.5007 5 H -0.7725 3.5626 2.5680 6 H -0.3986 2.2886 1.5307 7 H 0.6582 2.7130 2.7721 8 H -2.1114 1.6224 2.9998 9 C -1.1805 2.3373 4.8276 10 O -1.9966 3.4731 4.6478 11 H -2.2387 3.8132 5.5277 12 H -0.1786 2.6497 5.2401 13 C -1.8179 1.2964 5.7770 14 O -1.8621 1.9215 7.0386 15 H -2.7070 1.7052 7.4631 16 H -2.8345 0.9875 5.4132 17 C -0.8531 0.1059 5.8125 18 C -1.2622 -1.0005 6.7853 19 O -0.1053 -1.8192 6.9390 20 H -0.2589 -2.3876 7.7082 21 H -2.1040 -1.6158 6.3713 22 H -1.5524 -0.5343 7.7663 23 H 0.1688 0.4919 6.0807 24 O -0.8061 -0.5228 4.5235 25 H -0.8721 -0.2841 2.5156 26 C 4.0907 -2.1807 2.1475 27 N 5.0629 -3.2274 1.6973 28 H 4.6485 -4.1658 1.7422 29 H 5.9091 -3.2096 2.2836 30 H 5.3278 -3.0290 0.7170 31 C 2.9063 -2.0326 1.1548 32 O 3.4880 -1.8054 -0.1136 33 H 2.8148 -1.9737 -0.7950 34 H 2.2631 -2.9561 1.1468 35 C 2.0697 -0.8057 1.5812 36 O 0.9205 -0.7226 0.7336 37 H 2.6902 0.1300 1.5066 38 C 1.5253 -0.9753 3.0148 39 H 0.7529 -1.7965 3.0338 40 C 2.6793 -1.2780 4.0055 41 N 2.1347 -1.5071 5.3826 42 H 2.8958 -1.6570 6.0560 43 H 1.4927 -2.3157 5.4174 44 H 1.5786 -0.6871 5.6782 45 H 3.3422 -0.3580 4.0725 46 C 3.5140 -2.4774 3.5349 47 H 4.3549 -2.6535 4.2645 48 H 2.8877 -3.4116 3.5022 49 H 4.6713 -1.2047 2.1647 50 C 1.0894 0.0504 -0.4513 51 C 0.5427 -0.7407 -1.6689 52 O 1.5745 -1.0508 -2.5677 53 H 1.9123 -0.2234 -2.9416 54 H 0.1304 -1.7382 -1.3426 55 C -0.5780 0.1391 -2.2664 56 H -1.5111 -0.4535 -2.4559 57 C -0.7984 1.2484 -1.2159 58 C -2.1430 1.0970 -0.4955 59 O -2.2470 2.0939 0.5028 60 H -2.8380 2.7894 0.1813 61 H -2.1828 0.1144 0.0493 62 H -2.9811 1.1578 -1.2363 63 H -0.6988 2.2734 -1.6703 64 O 0.2559 1.1711 -0.2295 65 H 2.1470 0.4063 -0.5921 66 C -1.4360 -0.0936 -7.3586 67 O -1.8259 1.2158 -7.7307 68 H -1.6798 1.3291 -8.6838 69 C 0.0909 -0.1314 -7.1085 70 O 0.4468 -1.4727 -6.8584 71 H 1.0770 -1.7623 -7.5389 72 H 0.6327 0.3019 -7.9941 73 C 0.4647 0.6539 -5.8148 74 N 0.2400 2.1203 -5.9709 75 H -0.7377 2.2937 -6.2591 76 H 0.8694 2.5032 -6.6874 77 H 0.4117 2.5919 -5.0756 78 H 1.5600 0.4851 -5.5856 79 C -0.3823 0.0351 -4.6673 80 O -0.1618 0.7789 -3.4853 81 H -0.1218 -1.0571 -4.5571 82 O -1.7683 0.2381 -4.9334 83 C -2.2226 -0.4822 -6.0927 84 C -3.7171 -0.1036 -6.1892 85 N -4.4780 -0.8768 -7.2023 86 H -4.4455 -1.8854 -7.0061 87 H -4.1042 -0.7103 -8.1450 88 H -5.4662 -0.5738 -7.1893 89 H -3.8007 0.9949 -6.4513 90 H -4.1981 -0.2723 -5.1799 91 H -2.0750 -1.5861 -5.9142 92 H -1.6669 -0.8372 -8.1744 ATOMIC ORBITAL ELECTRON POPULATIONS 1.24798 0.77174 0.90470 0.93394 1.88188 1.25414 1.33152 1.87145 1.25780 1.00559 0.87759 0.96018 1.43999 1.19300 1.21436 1.20682 0.70953 0.71855 0.75076 0.80130 1.23469 0.98617 0.90017 0.86884 1.86840 1.69075 1.40640 1.37505 0.71453 0.87917 1.23269 0.99620 0.89375 0.88536 1.86975 1.45091 1.71058 1.26850 0.74077 0.86237 1.24573 1.00282 0.95712 0.80647 1.23707 0.88392 0.90021 0.98851 1.86340 1.42102 1.57798 1.56422 0.73139 0.87270 0.85915 0.91292 1.87817 1.88513 1.36383 1.15864 0.84153 1.24628 0.93557 0.93418 0.95460 1.44043 1.19595 1.18529 1.24019 0.73202 0.71534 0.70377 1.23931 0.91142 1.00208 0.85782 1.86983 1.40109 1.91744 1.14801 0.73655 0.86770 1.24297 0.88383 0.99067 0.88515 1.87912 1.34625 1.71606 1.34700 0.86536 1.23800 0.94116 0.90076 0.89761 0.84547 1.24615 0.98402 1.02082 0.81853 1.44414 1.21993 1.25258 1.14674 0.72286 0.71657 0.71193 0.82572 1.23413 1.03360 0.99015 0.95920 0.84754 0.85640 0.82209 1.25976 0.96468 0.82088 0.84666 1.24427 0.88942 1.01348 0.88372 1.87062 1.50207 1.33591 1.59118 0.77789 0.83010 1.24817 0.98670 0.94253 0.82947 0.85441 1.24923 0.88745 1.00451 0.86662 1.23603 0.93476 0.93308 0.92178 1.86353 1.71688 1.37298 1.42334 0.74734 0.88582 0.88236 0.85282 1.88067 1.42506 1.45718 1.54431 0.85534 1.24158 0.93440 0.88066 0.98221 1.86679 1.86854 1.29189 1.33673 0.73204 1.23723 0.95192 0.87205 0.93391 1.86861 1.67584 1.21021 1.56303 0.72602 0.85517 1.26566 1.07167 0.77179 1.01630 1.43817 1.23886 1.15983 1.22058 0.71719 0.72402 0.72985 0.81841 1.24842 0.80267 0.98325 0.81833 1.87663 1.82216 1.45352 1.14091 0.82533 1.88295 1.25699 1.70774 1.44994 1.23802 0.90258 0.98857 0.84909 1.25311 0.92468 1.01288 0.94895 1.43626 1.22270 1.20841 1.19386 0.73075 0.73431 0.70595 0.81370 0.82743 0.85792 0.86070 TOTAL CPU TIME: 137.55 SECONDS == MOPAC DONE ==