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1.6813 1.7388 1.6742 1.6871 1.7077 1.8204 18.4354 19.8936 6.1868 6.2502 6.4184 6.4702 6.2869 6.3109 6.7938 6.9141 6.8581 6.9896 6.9977 7.0342 7.0050 7.1216 7.2604 0.1795 1.1117 3.5851 0.1163 1.0457 1.1243 4.6197 0.8961 0.2046 0.7346 1.2207 2.0636 2.1321 3.7841 1.0981 9.9561 3.0045 3.0587 1.5141 8.7788 7.0234 3.8612 10.3073 13.6473 4.7590 2.5678 4.4681 17.8796 10.1128 32.0037 2.3128 6.8048 28.5680 3.6232 9.9726 18.3941 38.7333 8.7452 9.0876 14.5319 8.4546 7.5723 26.7684 26.0968 7.3922 54.4988 2.3187 9.7985 8.8516 0.6654 4.6972 1.9160 3.0164 7.5240 1.3899 4.8305 10.1878 2.8739 119.1952 143.5531 56.4335 65.7981 12.8433 56.2357 49.1312 29.3600 25.2129 35.3290 53.0382 19.6244 42.4004 27.3879 45.9054 35.8393 22.4745 1.1908 0.1178 0.4917 0.1784 0.4367 0.4607 0.2224 0.1528 0.8608 0.4142 0.6480 1.3969 4.8930 7.3397 2.5353 4.3601 2.9680 9.0553 2.1735 4.4364 11.1239 5.1064 4.6905 4.7178 6.0167 1.1687 2.1445 2.5269 11.8424 1.0513 1.0752 4.5111 6.3549 2.7665 5.3519 6.9215 4.2611 0.8411 3.9490 4.7106 6.7469 1.1980 7.0857 26.7024 0.4987 12.0659 5.4565 2.0882 16.8604 2.3256 18.2065 18.1431 7.8006 13.7358 21.5394 28.6067 11.6890 5.3524 5.5228 219.0677 100.3320 85.3944 112.4927 48.7642 145.6212 117.1121 83.9942 62.1245 116.4029 68.0606 65.5669 73.2895 86.7216 60.0082 127.3954 0.7498 0.6422 0.7429 0.7384 0.6285 0.6951 0.6510 0.1931 0.6227 0.3445 0.6413 0.7194 0.7499 0.0880 0.3492 0.4007 0.6922 0.2082 0.5505 0.3277 0.4544 0.4058 0.3227 0.2276 0.6648 0.4473 0.6318 0.7129 0.5146 0.5961 0.7134 0.6897 0.6699 0.5856 0.7232 0.2808 0.7163 0.7224 0.7477 0.6876 0.6735 0.7442 0.6054 0.4119 0.7273 0.4086 0.2543 0.7500 0.6270 0.7023 0.7500 0.7093 0.6949 0.6172 0.7477 0.6977 0.7407 0.7448 0.4864 0.2715 0.2480 0.1224 0.2280 0.6468 0.0219 0.0035 0.3926 0.7444 0.3623 0.7499 0.7264 0.7320 0.3117 0.7205 0.2944 0.8570 0.7821 0.8525 0.8495 0.7719 0.8201 0.7886 0.3237 0.7675 0.5125 0.7815 0.8368 0.8571 0.1618 0.5176 0.5722 0.8181 0.3446 0.7101 0.4937 0.6249 0.5773 0.4879 0.3708 0.7986 0.6181 0.7744 0.8324 0.6795 0.7469 0.8327 0.8164 0.8023 0.7386 0.8394 0.4384 0.8347 0.8388 0.8557 0.8149 0.8049 0.8534 0.7542 0.5835 0.8421 0.5801 0.4054 0.8571 0.7708 0.8251 0.8571 0.8300 0.8200 0.7633 0.8557 0.8219 0.8510 0.8537 0.6545 0.4271 0.3975 0.2181 0.3713 0.7855 0.0428 0.0070 0.5639 0.8535 0.5319 0.8571 0.8415 0.8453 0.4752 0.8375 0.4548 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 6 6 6 7 7 6 6 6 6 6 6 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1434.38357 1923.47560 3214.66842 0.99992 -0.01046 -0.00648 0.01043 0.99994 -0.00413 0.00652 0.00407 0.99997 1 0.06038 0.04503 0.02694 1.25820 0.93827 0.56141 132.60 179.33 203.47 257.35 323.86 380.93 385.49 418.65 432.47 474.02 556.82 623.41 653.86 685.32 797.23 830.11 891.75 938.52 1079.48 1157.94 1228.51 1356.29 1361.18 1434.87 1483.34 1497.80 1559.36 1611.19 1645.68 1663.36 1697.95 1729.80 1743.08 1789.85 1812.22 1822.12 1848.64 1921.56 1931.49 1979.41 2037.36 2054.58 2105.60 2134.52 2208.22 2226.72 2243.48 2254.64 2283.64 2310.16 2330.18 2351.22 2353.20 2357.62 2363.49 2364.04 2387.69 2398.49 2699.47 2774.36 4501.02 4567.57 4579.43 4591.04 4609.21 4627.46 4680.73 4696.78 4713.13 4720.23 4725.85 4730.03 4731.72 4763.65 4831.39 0.254656 0.265331 0.266275 0.218837 -512.575523 -512.564849 -512.563905 -512.611343 1.591078D-04 MUNgauss RevisionA2.1 retrievium 21-Dec-2022 GDB_13 Smiles: CC1CN2N(C)CC=C(C)C2=N1 RHF 6-31G(d) (6D,10F) C1 165.126598 |X|Y|Z| 29.425124 33.681130 10.549984 21.866818 9 6 7 6 3 |36.858105| |12.525992|36.858105| |7.401810|12.397072|36.858105| |5.206659|8.229590|13.048145|53.358707| |4.003859|5.280547|7.795917|18.036761|53.358707| |3.513901|4.396674|6.592571|11.009722|17.878636|36.858105| |3.254274|4.159734|5.167351|11.085569|17.819628|8.025703|36.858105| |3.309305|4.198279|4.629963|9.430377|10.592566|5.123198|12.685982|36.858105| |3.995478|5.249203|5.256155|10.471228|9.241891|4.532260|7.699512|14.412748|36.858105| |3.631011|4.380252|3.997118|6.768992|6.054372|3.343968|4.890438|7.594880|12.675584|36.858105| |5.547455|8.698694|8.490291|18.446195|10.914833|5.245263|6.825319|7.996437|12.947347|7.475522|36.858105| |7.708845|13.047638|8.084454|11.456153|7.519880|4.170411|4.713466|5.352494|7.866051|6.545779|15.145817|53.358707| |17.529977|8.806348|6.674656|6.211576|4.963097|3.388127|2.956783|2.909699|3.364760|3.041653|4.479259|7.598021|0.500000| |17.575930|8.856952|5.441316|5.890246|4.637000|2.994279|2.909138|3.049000|3.722490|3.587295|4.874225|9.482567|0.300771|0.500000| |17.557048|8.831598|6.741614|6.763271|5.539728|3.512211|3.280548|3.355840|4.024571|3.676291|5.377629|9.502897|0.300282|0.301318|0.500000| |8.912375|17.506695|8.830492|9.313068|6.189688|4.003196|3.782714|3.791573|4.603093|3.962542|6.889091|12.505040|0.212462|0.214943|0.173820|0.500000| |6.122162|8.654397|17.614323|12.249030|8.792475|6.619436|4.546135|3.921632|4.226316|3.338571|6.027869|7.928847|0.174385|0.131085|0.149613|0.221341|0.500000| |7.130032|8.743806|17.491198|12.351184|10.174742|6.424500|4.844982|4.335353|4.793413|3.746655|6.942851|9.059929|0.181754|0.142831|0.210379|0.174296|0.298974|0.500000| |3.800997|4.588970|7.282577|9.713616|12.398799|17.620394|5.734160|4.205331|3.968142|3.051183|4.796836|5.542194|0.104887|0.087741|0.106216|0.114368|0.217594|0.214182|0.500000| |2.992853|3.571617|4.890205|7.888783|12.564951|17.592684|7.428759|4.757770|4.020756|3.065555|4.303020|4.756946|0.080398|0.072309|0.084617|0.090976|0.134820|0.139164|0.302997|0.500000| |3.305219|4.201092|5.958907|9.990756|12.232771|17.475298|7.099328|4.728684|4.216572|3.172201|4.852692|5.361161|0.089603|0.079623|0.088828|0.112265|0.180578|0.147702|0.299530|0.298991|0.500000| |3.012121|3.869173|4.704983|9.667879|12.257896|7.428410|17.415478|8.943281|6.251747|4.316348|5.800695|5.775955|0.077345|0.075717|0.082129|0.102584|0.122011|0.117373|0.146973|0.188835|0.219689|0.500000| |2.857629|3.468164|4.250593|7.935944|12.616969|7.215649|17.575679|8.952921|5.813672|4.158023|5.100660|5.216812|0.073192|0.071401|0.081479|0.087777|0.106784|0.116909|0.147568|0.223697|0.170276|0.301506|0.500000| |2.821870|3.422668|3.670879|6.784502|7.637984|4.175272|8.620881|17.693262|9.123742|6.919362|5.630246|5.778669|0.069809|0.073679|0.079843|0.087719|0.089306|0.097466|0.097269|0.113469|0.109150|0.197654|0.216667|0.500000| |3.018827|3.531369|3.352139|5.620966|5.377206|3.063369|4.595373|7.198028|8.898720|17.575621|5.503379|6.525596|0.072254|0.082885|0.085452|0.090583|0.080141|0.088783|0.076967|0.080300|0.081085|0.114142|0.113648|0.216687|0.500000| |3.880476|4.422196|3.928323|6.211916|5.595838|3.136993|4.234669|5.932000|8.898875|17.572635|6.730553|8.983667|0.088599|0.107805|0.113024|0.107566|0.090106|0.106017|0.081741|0.080240|0.081174|0.102309|0.103531|0.150716|0.300211|0.500000| |3.642462|4.421065|3.827204|6.282292|5.344301|3.076429|4.226747|5.927128|8.894244|17.571635|6.740341|8.935731|0.084898|0.103186|0.098722|0.116414|0.090680|0.096727|0.078769|0.077553|0.083356|0.109655|0.099415|0.151159|0.299999|0.303564|0.500000| 512.418104 -2688.067835 989.071614 -72.063252 -1258.641369 745.811184 -512.830185 2.000804 4037FFFFFFFFFFEC 4192913107FFFFFF 412A681838E38E37 40BF230000000001 C014000000000000 41677A9020000001