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168.16265 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 40.8465 79.1587 107.4005 172.3361 206.1002 221.6781 224.5961 249.0199 265.3302 275.0127 294.5459 336.7338 353.7263 369.4823 392.2370 417.6318 435.1382 479.1584 516.6593 562.2886 599.8884 684.3325 745.3759 793.5326 885.6168 935.6898 941.9878 961.6821 1000.9535 1005.3000 1041.6148 1054.0242 1059.3847 1079.2281 1089.1825 1128.2995 1132.6802 1178.8795 1184.4903 1199.3751 1221.1618 1224.3576 1236.4604 1271.0482 1288.3865 1319.0293 1340.0010 1353.0013 1389.4662 1453.8755 1479.8449 1487.7254 1491.3700 1516.2943 1534.7290 1565.5374 1566.7547 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0.0415 0.0366 0.0753 0.0626 0.0674 0.0547 0.0907 0.1420 0.2198 0.2037 0.2564 0.2782 0.3360 0.4966 0.5041 0.5252 0.8973 1.0726 0.9671 0.8299 0.8096 1.0288 1.0852 0.8055 0.9866 1.1523 0.8686 1.2140 1.0807 1.0629 1.3748 1.2710 1.2619 1.2518 1.3484 1.8418 1.5656 1.3705 1.8586 2.1131 2.3106 1.7808 1.9141 2.4152 2.0864 2.2322 2.5776 2.3494 1.8262 1.8981 1.9653 1.9212 2.1510 1.8574 2.1511 1.6449 1.6439 1.6661 1.6873 1.7398 1.7299 1.7007 1.6946 2.5689 2.2011 6.2182 6.4142 6.2233 6.2668 6.2711 6.3285 6.8276 6.8481 6.8507 6.9144 6.8889 6.9643 7.0180 6.7797 7.1075 7.1359 7.4951 8.5816 8.9735 9.3479 0.0113 0.2216 0.8823 0.9286 0.0714 0.4995 0.3087 1.4432 0.2150 0.1608 38.7245 2.6352 12.7839 1.0804 0.2540 2.3141 3.0357 5.7413 9.3299 1.9972 1.7127 17.7055 10.1430 34.0593 7.4446 6.7986 61.2021 66.1162 15.3348 59.6116 18.1605 1.4824 7.1005 4.1222 4.3910 5.0071 15.8974 15.0322 1.4272 3.8088 27.2523 6.0322 2.2005 6.3688 20.3120 13.9995 23.4296 27.3707 2.2758 4.3009 4.8896 8.5735 9.0182 6.6027 17.0673 2.6208 16.5922 11.4554 0.3004 5.5735 2.3005 0.4125 8.6001 1.3403 0.9727 3.3296 5.3045 5.4630 2.6684 47.6050 75.7850 46.4388 40.0539 44.1457 61.6098 39.9231 1.2136 31.4732 103.0093 38.2034 33.1948 42.6089 36.4790 20.9505 24.2777 15.8721 22.5206 0.3046 1.4284 0.0600 0.0324 0.0711 0.0305 0.2824 1.1577 0.7731 0.5744 0.8641 0.1666 0.5232 1.7670 0.5199 0.5259 2.2165 0.6695 1.0761 1.5019 0.7614 2.1198 2.9414 2.5314 2.6264 6.7214 15.1154 1.5492 11.8547 2.3801 18.0701 6.9177 9.7627 3.5359 2.8547 13.5523 8.0689 5.7451 7.6298 3.3956 2.2092 4.9800 4.0779 6.4610 3.3270 11.2294 2.3446 2.7073 3.2215 2.9243 2.9668 1.8210 2.2382 5.5891 8.1339 2.9824 6.5287 5.5949 3.7056 2.2868 1.5242 2.5117 9.3240 21.8810 21.7919 8.4658 13.8449 17.4033 15.6510 1.2368 6.3384 7.7870 5.3951 66.5280 31.0514 17.1426 13.8611 248.6042 191.2841 11.3804 53.1834 191.1722 49.4661 64.6751 41.4785 30.9943 83.8835 40.1888 56.6223 53.0397 96.4461 86.8424 62.8777 0.7469 0.6651 0.7298 0.2355 0.2970 0.7036 0.3997 0.7043 0.7499 0.0972 0.7488 0.1628 0.5625 0.3249 0.7408 0.5016 0.2144 0.6978 0.4081 0.1863 0.3183 0.2306 0.5725 0.0371 0.2942 0.4771 0.4929 0.7485 0.7140 0.6685 0.5175 0.7426 0.7328 0.6124 0.7490 0.7250 0.7447 0.4520 0.4144 0.7494 0.3397 0.5123 0.2536 0.5167 0.7500 0.6161 0.7340 0.6699 0.7078 0.2927 0.3941 0.4082 0.3585 0.7357 0.5141 0.7446 0.6877 0.3085 0.4714 0.5129 0.7266 0.7489 0.7373 0.7429 0.6906 0.7289 0.7387 0.7426 0.4683 0.6341 0.4238 0.4734 0.0835 0.3076 0.0196 0.0554 0.5669 0.6402 0.7393 0.7370 0.6487 0.7259 0.7094 0.1169 0.7318 0.2616 0.7000 0.1294 0.3052 0.7370 0.8551 0.7989 0.8438 0.3812 0.4580 0.8260 0.5711 0.8265 0.8571 0.1771 0.8563 0.2800 0.7200 0.4905 0.8511 0.6681 0.3531 0.8220 0.5797 0.3140 0.4830 0.3748 0.7281 0.0716 0.4547 0.6460 0.6603 0.8561 0.8332 0.8013 0.6820 0.8523 0.8458 0.7596 0.8565 0.8406 0.8537 0.6226 0.5860 0.8567 0.5071 0.6776 0.4046 0.6813 0.8571 0.7625 0.8466 0.8023 0.8289 0.4528 0.5654 0.5797 0.5278 0.8478 0.6791 0.8536 0.8150 0.4716 0.6408 0.6781 0.8417 0.8564 0.8488 0.8525 0.8170 0.8432 0.8497 0.8523 0.6379 0.7761 0.5953 0.6426 0.1542 0.4705 0.0384 0.1049 0.7236 0.7807 0.8501 0.8486 0.7869 0.8412 0.8300 0.2094 0.8451 0.4147 0.8236 0.2292 0.4677 0.8486 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 31 32 6 6 7 6 6 6 6 6 6 6 6 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 14.00307 12.00000 12.00000 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 1.00783 1.00783 1.00783 1.00783 1.00783 1090.20880 3334.11862 3574.49802 0.99999 0.00227 0.00405 -0.00245 0.99903 0.04388 -0.00395 -0.04389 0.99903 1 0.07945 0.02598 0.02423 1.65541 0.54129 0.50489 58.77 113.89 154.53 247.95 296.53 318.95 323.14 358.28 381.75 395.68 423.79 484.48 508.93 531.60 564.34 600.88 626.07 689.40 743.36 809.01 863.11 984.60 1072.43 1141.72 1274.20 1346.25 1355.31 1383.65 1440.15 1446.40 1498.65 1516.51 1524.22 1552.77 1567.09 1623.37 1629.67 1696.14 1704.22 1725.63 1756.98 1761.58 1778.99 1828.75 1853.70 1897.79 1927.96 1946.67 1999.13 2091.80 2129.17 2140.51 2145.75 2181.61 2208.13 2252.46 2254.21 2262.49 2268.02 2321.53 2344.51 2346.60 2359.18 2360.65 2369.71 2372.98 2375.20 2380.03 2405.31 2647.42 4489.92 4563.99 4589.55 4599.98 4600.64 4611.40 4664.05 4672.94 4673.23 4695.35 4706.43 4721.59 4734.15 4747.30 4759.25 4796.47 4856.03 5357.48 5410.93 5479.26 0.313002 0.325959 0.326903 0.274454 -498.842804 -498.829847 -498.828903 -498.881351 1.759115D-04 MUNgauss RevisionA2.1 retrievium 06-Jan-2023 GDB_13 Smiles: CC1NC(C2CC2(C)C)C1(C)N RHF 6-31G(d) (6D,10F) C1 168.162649 |X|Y|Z| 21.488521 18.346053 41.988995 25.485601 7 6 7 6 1 |36.858105| |12.550662|36.858105| |7.525094|13.001908|53.358707| |5.488746|9.093498|17.663100|36.858105| |4.116894|5.520417|10.288188|12.663197|36.858105| |3.210481|4.087043|6.635856|7.272580|12.666230|36.858105| |3.216456|4.072669|7.322279|7.167151|12.628076|12.707636|36.858105| |3.000748|3.817338|6.718175|6.078661|7.222578|7.327532|12.548410|36.858105| |2.794981|3.304086|5.770016|4.878252|7.402207|7.381099|12.550228|7.529502|36.858105| |7.062325|12.209994|12.324378|12.277857|7.151202|5.324382|4.708425|4.109445|3.648135|36.858105| |6.226642|7.358543|8.682519|7.369147|6.297853|4.897473|4.207626|3.465724|3.528194|12.510181|36.858105| |5.173755|7.337287|7.718275|7.563377|5.375616|4.812923|4.018975|3.692594|3.136513|13.168543|7.904444|53.358707| |17.532404|8.852279|9.024800|4.670809|3.625224|2.875134|2.974340|2.860857|2.630469|5.302822|4.654897|5.686363|0.500000| |17.520949|8.818456|7.510497|4.597926|3.557817|2.915498|2.838014|2.667165|2.477832|6.271442|5.764615|7.084087|0.301739|0.500000| |17.592276|8.810570|9.397968|5.176851|4.194756|3.229883|3.236756|2.917209|2.893782|6.432387|6.781642|6.275211|0.301993|0.300043|0.500000| |8.912634|17.423315|12.167532|7.380804|4.678562|3.721490|3.717055|3.703060|2.999715|8.798481|5.507973|9.759192|0.214930|0.213000|0.173482|0.500000| |6.202526|9.018825|25.891284|9.019656|6.217255|4.355791|5.121661|5.175266|4.115638|6.388282|4.782082|6.365260|0.171931|0.131682|0.154505|0.221604|0.500000| |4.669104|7.401287|12.164361|17.489063|8.910449|6.865055|6.799116|6.849487|4.493465|8.871346|5.527517|10.163431|0.115568|0.113696|0.117480|0.203317|0.221442|0.500000| |4.182490|5.188536|9.418659|8.812744|17.697577|8.669441|8.731812|5.446833|7.183313|6.459158|6.811138|6.425492|0.101488|0.099560|0.125445|0.117466|0.154879|0.173326|0.500000| |2.899308|3.513888|5.497870|5.463224|8.549626|17.691347|8.546212|5.459213|6.918257|4.517150|4.569905|5.672675|0.072160|0.074193|0.082730|0.088444|0.100413|0.139740|0.212817|0.500000| |3.102324|4.004711|6.141292|6.808785|8.594955|17.687731|8.582471|6.879608|5.456985|5.284760|4.570359|7.207284|0.077305|0.079862|0.084392|0.105605|0.113956|0.204733|0.171609|0.293444|0.500000| |3.128949|4.112326|6.919562|6.595791|6.706373|6.925529|8.742251|17.588133|5.471379|4.473498|3.571168|5.711888|0.082423|0.078118|0.082314|0.115212|0.147928|0.241489|0.137125|0.140581|0.209662|0.500000| |3.073123|3.845682|7.029369|5.623493|6.160151|5.487092|8.812453|17.519222|6.749209|3.863811|3.266893|4.601805|0.083458|0.074715|0.082837|0.103890|0.161988|0.169554|0.139214|0.121672|0.141097|0.301326|0.500000| |2.563303|3.142321|5.244129|4.575920|5.428811|6.165363|8.865762|17.530640|6.940303|3.385963|2.961530|4.297099|0.068345|0.064427|0.069639|0.085580|0.111522|0.140834|0.122715|0.139463|0.166364|0.302974|0.301684|0.500000| |2.429300|2.833715|4.741329|3.989184|5.508766|6.235303|8.822411|6.834802|17.523822|3.116080|3.007274|3.800232|0.064035|0.060859|0.069193|0.073198|0.095553|0.107025|0.144924|0.170966|0.138908|0.140531|0.165997|0.206881|0.500000| |2.827979|3.283330|5.882680|4.569131|6.231805|5.498400|8.821170|6.812323|17.526349|3.437163|3.301275|3.959348|0.075440|0.068758|0.081613|0.082783|0.120930|0.116460|0.174777|0.140704|0.121857|0.138810|0.199453|0.171074|0.301141|0.500000| |2.788892|3.219740|5.465948|4.589179|7.064807|7.003104|8.796929|5.481079|17.558311|3.632636|3.727981|4.220642|0.071983|0.069047|0.082058|0.079699|0.104489|0.112864|0.221382|0.209218|0.140720|0.122514|0.138802|0.141254|0.301610|0.301658|0.500000| |6.390630|6.888143|9.224010|6.863337|6.407333|4.672736|4.292870|3.460302|3.765428|8.778260|17.605226|7.706091|0.135639|0.152492|0.219936|0.139062|0.139743|0.138977|0.218792|0.122958|0.115221|0.095646|0.092843|0.081958|0.087193|0.100114|0.112903|0.500000| 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