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3.0042 4.8821 18.5598 5.1678 40.5852 37.7507 0.5238 1.0768 6.2867 31.6002 64.2902 16.2039 19.1174 60.0798 14.0680 32.5723 11.2708 8.3726 2.1640 6.2089 2.4045 145.9646 1.9924 66.9621 2.6929 1.1731 49.1187 27.1008 32.5827 34.9802 2.8443 6.9725 5.1243 8.6674 61.0578 5.6278 15.3857 6.3928 2.2672 4.2143 0.3978 3.7017 1.8752 7.3058 1.4991 1.1307 1.3493 2.6041 7.7680 3.5058 1.3157 3.5164 6.3459 2.7774 9.4962 2.5425 1.7605 8.5295 4.8952 14.3693 5.8788 7.7598 2.5624 0.5654 2.0933 1.7481 5.0682 4.8410 2.4064 1.7127 3.4074 1.7860 11.7922 4.4424 7.1889 10.0642 9.9464 9.2792 12.4498 28.7554 25.2699 17.1471 10.4572 28.9505 8.2844 5.9924 19.0094 77.9106 205.4948 155.2690 72.3201 101.1358 76.1715 47.2859 98.8574 55.5780 84.2585 23.6086 103.7097 65.2016 0.7500 0.7492 0.7112 0.7499 0.7467 0.6508 0.6825 0.6696 0.6959 0.7428 0.7405 0.7361 0.5935 0.7125 0.4350 0.2537 0.7451 0.3179 0.5883 0.6935 0.1125 0.5778 0.6609 0.3611 0.7005 0.7154 0.7484 0.2330 0.1285 0.2816 0.3744 0.3079 0.7044 0.7104 0.7458 0.6484 0.6335 0.5470 0.6029 0.2126 0.3541 0.1435 0.6271 0.4064 0.7448 0.7494 0.7009 0.2079 0.4437 0.2631 0.2621 0.2672 0.0252 0.0862 0.7443 0.6786 0.5712 0.1177 0.2897 0.6879 0.2574 0.1173 0.6378 0.8571 0.8566 0.8313 0.8571 0.8550 0.7885 0.8113 0.8021 0.8207 0.8524 0.8509 0.8480 0.7449 0.8321 0.6062 0.4047 0.8539 0.4825 0.7408 0.8190 0.2023 0.7324 0.7958 0.5306 0.8239 0.8341 0.8561 0.3779 0.2277 0.4395 0.5448 0.4708 0.8266 0.8307 0.8544 0.7867 0.7756 0.7072 0.7522 0.3507 0.5230 0.2509 0.7708 0.5779 0.8538 0.8568 0.8242 0.3443 0.6146 0.4166 0.4154 0.4217 0.0492 0.1587 0.8534 0.8085 0.7271 0.2107 0.4492 0.8151 0.4094 0.2100 0.7788

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 6 6 6 7 7 6 6 6 6 6 6 7 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

1086.99746 2770.91081 3218.15855 0.99938 0.03509 -0.00348 -0.03513 0.99929 -0.01385 0.00299 0.01397 0.99990 1 0.07968 0.03126 0.02691 1.66030 0.65132 0.56080 56.45 74.67 109.55 165.00 223.92 292.92 330.42 396.28 428.25 429.47 468.48 547.33 600.59 770.26 843.50 906.52 998.52 1058.26 1083.60 1133.76 1146.52 1169.15 1176.34 1199.53 1268.55 1285.52 1391.53 1512.39 1535.59 1554.46 1575.74 1654.40 1683.01 1848.83 1914.38 1922.90 1994.12 2024.86 2095.05 2178.91 2242.17 2259.03 2275.53 2285.12 2337.71 2351.68 2359.83 2458.74 2579.02 2649.67 2671.69 3459.15 4608.46 4685.73 4689.41 4703.05 4776.92 4814.57 4937.75 4938.48 5268.05 5389.60 5532.37 0.201604 0.213214 0.214158 0.163086 -510.265323 -510.253713 -510.252769 -510.303841 1.712963D-04 MUNgauss RevisionA2.1 retrievium 17-Nov-2022 GDB_13 Smiles: CC1=C(N)N(CC(=C)C#C)C=N1 RHF 6-31G(d) (6D,10F) C1 161.095297 |X|Y|Z| 37.739508 22.129459 15.536946

23.498721 5 6 7 3 2

|36.858105| |12.730166|36.858105| |7.399348|14.073496|36.858105| |5.811585|7.501765|13.561444|53.358707| |5.211172|8.724418|13.796267|10.750345|53.358707| |3.789405|5.299905|7.526713|8.774139|17.929189|36.858105| |3.256789|4.277726|5.476201|6.773166|10.478687|12.564274|36.858105| |2.728507|3.436586|4.066172|5.057617|7.375373|7.657002|14.395569|36.858105| |3.338902|4.220391|5.361228|7.109777|8.548310|7.553284|13.184367|7.904722|36.858105| |3.257908|3.900252|4.748112|6.649728|6.739116|5.326766|7.234298|5.429954|16.029234|36.858105| |5.368674|8.973922|8.741845|7.382132|19.209424|7.610726|5.854093|4.773011|4.913324|4.082619|36.858105| |7.611249|13.852445|8.541050|7.161792|11.806933|5.309431|4.380015|3.670585|4.064686|3.630220|14.803019|53.358707| |17.545570|8.888371|5.861167|6.542641|6.144715|3.404108|2.895145|2.486262|2.886166|2.785486|4.800553|9.090033|0.500000| |17.558918|8.923259|5.788074|6.381809|6.126077|3.387167|3.055270|2.605856|3.194092|3.180543|4.849634|9.305345|0.302392|0.500000| |17.553802|8.882731|6.933220|8.774536|6.406157|3.610537|3.131399|2.605689|3.299193|3.300697|4.469129|7.627194|0.301099|0.301374|0.500000| |6.147327|6.863759|9.494814|25.963802|8.124200|4.965549|3.959058|3.123566|4.114048|3.970360|4.598091|6.456181|0.145656|0.132476|0.207395|0.500000| |5.208349|6.258592|9.458483|25.894847|8.889318|5.740816|5.001108|3.712810|5.853227|5.906619|4.752657|6.293974|0.117409|0.124571|0.164529|0.324466|0.500000| |3.376345|4.555161|5.797144|6.790294|12.529117|17.600490|8.933248|7.387001|5.567207|4.187975|6.971420|6.606936|0.087365|0.084348|0.088219|0.115162|0.122609|0.500000| |3.678054|4.900079|7.277133|10.344387|12.700310|17.636251|8.889924|5.990311|6.808890|5.174540|5.752437|6.157566|0.092153|0.089768|0.101356|0.159339|0.183293|0.302047|0.500000| |2.471622|3.013954|3.462803|4.401742|5.868773|5.478184|9.083470|17.740213|7.183851|5.411799|3.941935|4.346233|0.062565|0.066708|0.066028|0.076878|0.092103|0.144910|0.129218|0.500000| |2.587676|3.241857|3.753034|4.619614|6.864664|7.021315|9.101015|17.716885|5.606516|4.197081|4.645451|4.826211|0.066814|0.068252|0.068089|0.080991|0.091494|0.225340|0.153358|0.288647|0.500000| |3.084500|3.512244|4.094172|5.888373|5.500842|4.164383|5.162118|4.214950|8.483760|18.021193|3.467656|4.387514|0.073283|0.085152|0.088440|0.101929|0.148421|0.094897|0.115220|0.119945|0.095051|0.500000| |4.197003|6.015711|5.944945|5.795145|12.228718|6.811770|5.736993|5.150391|4.554623|3.741474|17.775459|12.357151|0.108366|0.109710|0.099655|0.102685|0.107192|0.195678|0.140200|0.117326|0.146458|0.088432|0.500000| 509.893966 -2517.470830 904.602169 -70.548311 -1173.523006 663.056079 -510.466927 2.001124 4010000000000000 41ADA051F1FFFFFD 41460C252B29ACA4 4051800000000000 4010000000000000 40C2320000000000