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17.8582 14.6965 15.5824 41.4913 6.4096 0.5005 0.9508 0.7417 0.3046 0.5479 2.7012 0.5786 0.1046 0.9195 2.8148 0.5046 1.3630 1.7377 1.2757 3.1629 1.0603 1.8791 4.6297 3.9942 5.5758 5.0837 1.9433 5.9627 1.8165 7.6443 3.8720 1.9778 1.7123 2.6446 7.1243 7.5280 4.9444 7.3495 2.6799 3.9376 3.7040 3.1290 2.9030 1.3564 2.6795 10.1844 9.4502 5.0913 7.8047 2.7122 12.2511 4.4396 3.3760 6.2594 1.2444 6.1644 2.2650 1.0123 6.4135 19.8814 21.9077 0.7693 36.0231 8.6909 20.8359 9.4350 9.5651 3.0699 3.1793 83.6335 33.2559 52.3399 24.8748 133.4947 38.2110 211.3994 75.8795 90.1398 27.9509 117.1877 86.5647 54.3088 36.3923 25.2208 57.1922 79.8659 42.1514 135.3306 90.8584 0.7473 0.7121 0.5992 0.6231 0.7266 0.7472 0.5425 0.6439 0.7499 0.5105 0.7457 0.7476 0.3400 0.2381 0.7174 0.6032 0.7253 0.1250 0.2278 0.0857 0.0175 0.7126 0.0148 0.7164 0.6882 0.7185 0.7497 0.3188 0.7448 0.5506 0.5568 0.2805 0.7246 0.7086 0.7339 0.6602 0.7425 0.2425 0.7143 0.4593 0.7493 0.5230 0.6699 0.7023 0.7438 0.6445 0.6816 0.7451 0.7386 0.7397 0.5082 0.7282 0.7382 0.7010 0.7463 0.6688 0.7495 0.7100 0.6338 0.7499 0.7099 0.7498 0.6602 0.1470 0.1849 0.3210 0.0246 0.1284 0.0481 0.4277 0.0510 0.2240 0.7373 0.7389 0.4243 0.7499 0.7489 0.7048 0.7055 0.5967 0.5811 0.7089 0.2074 0.2896 0.8554 0.8318 0.7494 0.7678 0.8416 0.8553 0.7034 0.7834 0.8571 0.6760 0.8543 0.8556 0.5074 0.3846 0.8354 0.7525 0.8408 0.2222 0.3711 0.1579 0.0343 0.8322 0.0292 0.8347 0.8153 0.8362 0.8570 0.4835 0.8538 0.7102 0.7153 0.4381 0.8403 0.8294 0.8466 0.7953 0.8522 0.3903 0.8333 0.6295 0.8567 0.6868 0.8024 0.8251 0.8531 0.7838 0.8106 0.8539 0.8497 0.8504 0.6739 0.8427 0.8494 0.8242 0.8547 0.8015 0.8568 0.8304 0.7759 0.8571 0.8303 0.8570 0.7953 0.2564 0.3121 0.4860 0.0480 0.2277 0.0918 0.5991 0.0971 0.3660 0.8488 0.8499 0.5958 0.8571 0.8564 0.8268 0.8273 0.7474 0.7351 0.8296 0.3436 0.4491 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 28 29 30 6 6 6 7 7 6 6 6 6 6 6 6 1 1 1 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 12.00000 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 1.00783 1.00783 1.00783 1539.42632 2102.21574 2810.02851 0.99990 -0.00587 0.01269 0.00592 0.99997 -0.00461 -0.01266 0.00468 0.99991 1 0.05626 0.04120 0.03082 1.17235 0.85849 0.64225 94.87 138.77 221.21 277.93 305.85 333.22 375.17 390.27 421.30 446.34 451.00 507.33 525.83 567.44 623.48 639.29 720.13 752.64 799.62 1002.44 1044.51 1067.97 1122.92 1222.84 1262.83 1327.14 1363.92 1443.83 1450.52 1480.70 1494.92 1549.49 1596.75 1627.01 1654.91 1658.30 1674.69 1721.90 1773.08 1835.55 1879.03 1897.16 1922.19 1976.94 2042.27 2090.66 2113.08 2193.39 2206.71 2227.90 2247.01 2252.32 2256.88 2298.92 2342.48 2344.38 2351.38 2358.29 2363.11 2368.56 2376.98 2388.37 2396.63 2429.60 2686.81 2777.59 4595.92 4597.63 4599.13 4606.13 4615.24 4651.06 4665.22 4675.02 4678.22 4694.60 4705.87 4725.63 4736.76 4762.13 4775.04 4775.71 4807.45 5502.83 0.289646 0.301679 0.302624 0.252679 -497.707387 -497.695354 -497.694410 -497.744354 1.675130D-04 MUNgauss RevisionA2.1 retrievium 14-Feb-2023 GDB_13 Smiles: CCC1NN=C(C)C=CC1(C)C RHF 6-31G(d) (6D,10F) C1 166.146999 |X|Y|Z| 27.078170 32.532318 17.773922 25.017229 7 6 7 5 2 |36.858105| |12.454363|36.858105| |7.432826|12.365080|36.858105| |6.372290|7.560630|13.002990|53.358707| |5.853201|6.492386|7.738765|18.825575|53.358707| |4.806830|5.780458|6.428286|11.295895|20.570602|36.858105| |3.917919|4.285761|4.327239|7.085426|10.990677|12.612870|36.858105| |4.131452|5.463912|6.332085|8.978925|10.501473|12.876783|7.551591|36.858105| |4.125406|5.869241|7.498409|8.807695|8.283002|7.477823|5.005922|14.363392|36.858105| |4.803333|7.303257|12.311192|10.487923|7.908571|5.831966|4.029192|7.392894|12.624675|36.858105| |4.296951|6.364995|7.469333|6.753848|5.604573|4.204889|3.233045|5.186506|7.710426|12.352339|36.858105| |3.763032|4.863356|7.575243|8.779478|6.517087|4.623916|3.408944|5.481164|7.713839|12.353322|7.645284|36.858105| |17.584863|8.751703|6.619356|9.421406|9.693850|5.423604|4.511103|4.258573|4.004539|4.408323|3.749144|3.576926|0.500000| |17.514749|8.760644|6.819429|7.996511|6.761881|4.038308|3.325439|3.572186|3.679447|4.480021|4.084938|3.728270|0.300757|0.500000| |17.549674|8.810878|5.447078|6.447592|6.304024|4.088210|3.553346|3.615633|3.585860|4.000913|3.815994|3.186069|0.302192|0.302178|0.500000| |8.857957|17.572788|8.759161|9.001063|9.175522|6.799468|5.078907|6.491450|6.440189|6.677143|5.845251|4.419926|0.211931|0.172862|0.211817|0.500000| |8.919252|17.571971|8.884518|7.577806|6.513699|4.492075|3.530934|4.580171|5.228280|6.739668|7.273768|4.605921|0.173575|0.210286|0.217226|0.304741|0.500000| |6.862935|8.967623|17.524187|12.820517|7.932834|4.805748|3.529615|4.717330|5.555582|8.984570|6.776641|7.350062|0.163707|0.206035|0.141893|0.174360|0.219346|0.500000| |6.649420|6.607276|9.382411|26.023145|13.621327|6.207862|4.475326|4.940676|4.852976|5.808355|4.207390|5.306486|0.210065|0.184863|0.134505|0.154030|0.140613|0.246259|0.500000| |3.958232|4.023943|4.006958|6.786209|10.607745|8.914344|17.627339|5.537890|4.096667|3.554225|2.896274|3.090487|0.132788|0.094032|0.099968|0.127152|0.091905|0.093678|0.126555|0.500000| |3.839789|4.229722|3.992143|6.011399|8.400374|8.847674|17.524945|6.780329|4.716815|3.778401|3.183672|3.118616|0.119418|0.089069|0.100600|0.146192|0.098960|0.090999|0.107036|0.299940|0.500000| |3.243378|3.562150|3.730962|6.041493|8.411738|8.858279|17.524130|6.850022|4.653750|3.667179|2.973690|3.248470|0.100912|0.079021|0.082435|0.113438|0.084436|0.086854|0.107228|0.299947|0.302397|0.500000| |3.435395|4.298273|4.676740|6.608057|7.789823|8.878346|7.380406|17.680737|9.303300|5.448016|4.315463|4.430274|0.098608|0.083537|0.086650|0.141809|0.104882|0.103700|0.108585|0.145557|0.197088|0.210809|0.500000| |3.423147|4.627755|5.460366|6.488068|6.206700|5.500438|4.196335|9.325645|17.648047|8.745952|7.284597|6.657364|0.091570|0.086487|0.085576|0.140203|0.122529|0.123805|0.106470|0.096542|0.113612|0.113419|0.232399|0.500000| |4.490860|6.856368|6.573793|6.147351|5.437977|4.195043|3.312908|5.147006|7.059673|8.669978|17.583222|5.509705|0.106993|0.113876|0.115240|0.188617|0.234991|0.158423|0.107509|0.081943|0.093692|0.083446|0.121864|0.188280|0.500000| |4.346405|6.045650|6.951351|6.294307|5.076830|3.633261|2.863018|4.158819|5.558593|8.738674|17.537606|6.819304|0.102562|0.121035|0.107315|0.142579|0.205615|0.205171|0.114828|0.073200|0.077958|0.073090|0.097855|0.144383|0.301095|0.500000| |3.458062|4.705610|5.463871|5.599116|4.816080|3.704334|2.947104|4.700347|6.927868|8.778906|17.548779|7.189035|0.086497|0.092260|0.087293|0.125905|0.143803|0.142018|0.098444|0.073043|0.080746|0.077438|0.114635|0.214252|0.302442|0.302186|0.500000| |3.165176|4.004512|5.488899|6.622413|5.425280|4.060762|3.135986|5.058452|7.149792|8.744005|6.915558|17.538111|0.084015|0.086381|0.076898|0.105610|0.108412|0.145958|0.114501|0.078175|0.080833|0.085295|0.120891|0.200835|0.142455|0.165389|0.214707|0.500000| |3.700148|4.596990|6.827889|7.638176|5.614487|3.839687|2.948389|4.278956|5.568903|8.762990|7.080419|17.519797|0.095619|0.106353|0.087314|0.111215|0.126035|0.218448|0.139543|0.076179|0.075845|0.077585|0.099275|0.139208|0.141705|0.207512|0.182582|0.301662|0.500000| |3.675002|4.502164|7.004253|10.056575|7.323120|5.015629|3.657229|5.575352|6.875484|8.756005|5.525312|17.626943|0.101083|0.101190|0.085572|0.115222|0.113009|0.185918|0.168075|0.093059|0.089785|0.097952|0.124851|0.159202|0.122502|0.140654|0.143868|0.300970|0.300402|0.500000| 497.608670 -2690.513970 1001.632377 -71.662327 -1262.935250 764.938215 -497.997036 2.000780 401000000000000C 41808B885FFFFFFD 411704EA42C85907 408E4FFFFFFFFFFE 4018000000000000 41134CA000000000