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16.6263 25.0539 13.7329 8.4101 15.4284 29.5139 1.1716 17.7277 6.9554 1.8537 6.4797 2.0206 2.0793 3.7843 7.1284 4.4193 6.3992 5.6641 4.2380 4.1466 6.2926 7.6860 3.1659 10.0441 1.2645 2.1581 5.1924 5.0772 6.8325 4.8549 8.1133 4.1714 15.6309 18.7375 5.5370 1.5115 7.7193 12.2956 2.9285 14.5784 3.3871 2.3993 5.7227 20.9104 1.6119 46.5682 4.6585 13.3485 14.2928 13.8653 11.3586 5.2085 255.8803 67.0783 154.5758 31.9830 226.5106 70.7024 119.3777 86.0403 75.1675 101.1743 283.8689 57.2868 87.4919 93.4247 0.7119 0.7381 0.7066 0.7343 0.5899 0.6483 0.5942 0.5469 0.6066 0.4747 0.5928 0.7270 0.3654 0.5896 0.7238 0.4279 0.3004 0.4768 0.4749 0.1819 0.0515 0.3791 0.4481 0.5684 0.4569 0.5113 0.7055 0.3233 0.7281 0.6770 0.4771 0.7485 0.7500 0.1494 0.5715 0.7108 0.4162 0.7292 0.7350 0.5068 0.6998 0.3607 0.1751 0.3006 0.1789 0.2052 0.2337 0.3003 0.2860 0.4240 0.1244 0.5624 0.7345 0.1262 0.4315 0.5464 0.3072 0.8317 0.8493 0.8281 0.8468 0.7421 0.7866 0.7454 0.7071 0.7551 0.6438 0.7443 0.8419 0.5352 0.7419 0.8398 0.5994 0.4621 0.6457 0.6439 0.3078 0.0980 0.5498 0.6189 0.7248 0.6272 0.6767 0.8273 0.4886 0.8426 0.8074 0.6460 0.8562 0.8571 0.2599 0.7274 0.8309 0.5877 0.8434 0.8472 0.6727 0.8234 0.5302 0.2980 0.4622 0.3034 0.3406 0.3789 0.4619 0.4448 0.5955 0.2212 0.7199 0.8469 0.2241 0.6029 0.7067 0.4700

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

1275.55785 2099.37442 3115.54948 0.99651 0.08326 0.00523 -0.08323 0.99652 -0.00510 -0.00563 0.00465 0.99997 1 0.06790 0.04126 0.02780 1.41486 0.85966 0.57927 71.39 122.74 210.50 241.73 340.61 369.38 403.51 426.31 499.34 587.49 652.03 693.98 787.96 882.29 933.48 993.88 1012.78 1130.63 1206.38 1297.73 1320.17 1381.42 1458.32 1500.32 1548.07 1565.99 1575.31 1613.15 1637.94 1642.04 1713.65 1747.09 1808.92 1834.81 1970.67 2046.25 2081.10 2144.87 2191.81 2230.91 2269.48 2298.32 2370.53 2676.15 2695.16 2706.05 2784.36 3736.71 4628.83 4784.20 4791.44 4796.78 4815.04 4836.58 4853.71 4910.87 5405.20 0.179299 0.189332 0.190276 0.143242 -509.089334 -509.079302 -509.078358 -509.125392 1.577528D-04 MUNgauss RevisionA2.1 retrievium 14-Feb-2023 GDB_13 Smiles: C=CC1NN=CC=CC=C1C#N RHF 6-31G(d) (6D,10F) C1 159.079647 |X|Y|Z| 26.107093 33.593349 11.592625

21.663628 8 6 7 6 2

|36.858105| |14.458831|36.858105| |7.628783|12.565565|36.858105| |5.431001|7.646733|13.062752|53.358707| |4.761261|6.726074|7.960998|18.273552|53.358707| |3.756601|5.000692|5.984479|11.474955|20.662115|36.858105| |3.247959|4.140619|5.326496|9.332653|10.548108|12.932249|36.858105| |3.317922|4.201448|5.714275|8.628301|8.186052|7.616843|14.395508|36.858105| |3.955249|5.141132|7.322811|8.734402|7.660979|6.063250|7.534735|12.942080|36.858105| |5.401130|7.562092|12.506053|10.488971|8.316849|5.646237|5.796158|7.416648|14.299341|36.858105| |5.368801|6.502945|7.655237|6.876804|5.875976|4.027722|4.090712|5.015600|8.103271|13.116474|36.858105| |4.806164|5.216983|5.459624|5.347650|4.725959|3.268764|3.308401|3.931890|5.644316|7.358675|16.761860|53.358707| |17.689713|9.076812|6.930829|6.851010|5.656123|3.363624|3.025025|3.146301|3.735015|5.024638|5.130958|6.424440|0.500000| |17.720154|9.111167|5.469980|5.889832|5.563515|3.324253|2.859813|2.879383|3.350374|4.308381|4.414790|5.667607|0.289377|0.500000| |9.164006|17.712952|8.607213|9.073622|9.800057|5.451369|4.254464|4.156984|4.923675|6.580701|5.667725|6.360245|0.173470|0.218533|0.500000| |7.404422|9.001357|17.535582|12.752843|7.926771|4.655114|4.410838|4.839054|6.007416|9.088885|6.997105|7.277823|0.223300|0.145119|0.172699|0.500000| |5.597168|7.105471|9.622539|25.885288|13.501468|6.424255|5.249553|4.816624|4.847347|5.778762|4.279491|4.752541|0.148432|0.124355|0.167251|0.240109|0.500000| |3.333668|4.261818|4.637361|8.007209|13.136623|17.645477|8.746248|5.753452|4.767557|4.460403|3.441809|3.937432|0.082382|0.084955|0.134663|0.104339|0.138419|0.500000| |2.767271|3.384018|4.142912|7.104274|7.982271|8.823155|17.686454|9.225231|5.500432|4.396994|3.349341|3.826405|0.072478|0.068986|0.096641|0.100237|0.120747|0.210517|0.500000| |2.841812|3.439496|4.463509|6.559694|6.184467|5.535416|9.280273|17.684263|8.914846|5.642675|4.300098|4.818538|0.076306|0.069557|0.093952|0.111975|0.109041|0.127367|0.227452|0.500000| |3.460323|4.252800|5.432757|6.427044|5.875751|4.679744|5.737734|8.960635|17.687542|9.340887|7.832285|8.114749|0.091861|0.083638|0.114757|0.133177|0.106212|0.109902|0.128361|0.224322|0.500000| 508.662694 -2466.632537 879.200349 -69.723345 -1148.492839 639.224209 -509.268629 2.001191 3CEFFFFFFFFFFFFE 41B9618EF3FFFFFD 415356854C30C30A 409BB3FFFFFFFFFE C008000000000000 413C1EF6FFFFFFFF