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11.51876 0.3797 -0.3103 0.8080 0.9452 |XX|YY|ZZ|XY|XZ|YZ| -65.9069 -63.6544 -73.2320 0.7244 2.2164 -2.7015

|XX|YY|ZZ|XY|XZ|YZ| 1.6909 3.9434 -5.6342 0.7244 2.2164 -2.7015

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8.2671 28.4166 19.5975 4.3894 8.6084 0.1105 3.8852 21.0980 2.5358 7.4657 0.2738 0.1777 1.7206 2.8460 8.3721 0.7818 43.7025 1.9205 38.3685 29.1471 17.2493 5.1095 1.6958 1.0732 4.1107 22.9800 8.9756 64.9054 137.6547 43.0001 19.8396 10.3723 10.7524 4.7821 37.0184 25.3712 15.7717 0.9132 3.5546 4.5922 2.8483 3.0745 2.4285 1.4631 5.8886 4.9081 6.0036 7.4225 4.6792 9.4590 7.9014 15.5724 11.6094 3.3465 4.6076 5.8259 7.3435 3.3614 1.9641 6.6172 2.1025 4.0083 7.0340 3.1747 2.1108 2.2540 7.6615 3.6018 1.4044 5.9457 6.1597 32.2702 5.1375 11.9098 7.3475 12.6784 10.2508 6.0889 6.2357 0.5411 7.0458 8.1479 3.4143 20.3795 34.2530 12.4450 31.8047 21.4034 252.8399 190.5818 97.9329 216.2683 156.9273 51.4578 93.9558 101.4068 80.3179 190.2532 185.7951 86.1646 136.8025 0.6872 0.7295 0.6117 0.7492 0.6833 0.6236 0.5717 0.7050 0.5519 0.4934 0.1268 0.4381 0.6843 0.2807 0.7003 0.4814 0.5561 0.4901 0.6863 0.7418 0.7321 0.1517 0.7388 0.5673 0.5953 0.2184 0.4087 0.1734 0.5659 0.5806 0.7483 0.3740 0.6981 0.5660 0.4789 0.5229 0.7498 0.5513 0.6933 0.7423 0.6994 0.2882 0.7371 0.7338 0.6898 0.4415 0.3833 0.6738 0.2048 0.1219 0.2507 0.2845 0.4546 0.2231 0.2025 0.6249 0.1347 0.7092 0.7370 0.1870 0.1678 0.7100 0.3207 0.8146 0.8436 0.7591 0.8566 0.8119 0.7682 0.7275 0.8270 0.7113 0.6608 0.2250 0.6093 0.8125 0.4383 0.8237 0.6499 0.7148 0.6578 0.8140 0.8518 0.8453 0.2634 0.8498 0.7239 0.7463 0.3586 0.5803 0.2956 0.7228 0.7347 0.8560 0.5444 0.8222 0.7228 0.6477 0.6867 0.8570 0.7108 0.8189 0.8521 0.8231 0.4474 0.8486 0.8465 0.8164 0.6126 0.5541 0.8051 0.3400 0.2174 0.4009 0.4430 0.6250 0.3648 0.3368 0.7691 0.2374 0.8298 0.8486 0.3151 0.2873 0.8304 0.4857

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 6 6 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 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

1035.97938 2033.61161 2808.14594 0.99999 -0.00285 0.00299 0.00287 0.99997 -0.00732 -0.00297 0.00733 0.99997 1 0.08361 0.04259 0.03084 1.74206 0.88746 0.64268 133.96 168.89 267.36 395.35 437.92 472.94 564.23 676.18 772.24 823.85 883.07 953.47 1014.61 1069.34 1104.00 1132.28 1187.95 1227.41 1258.98 1307.36 1425.80 1440.43 1458.14 1483.65 1500.58 1519.14 1551.58 1568.11 1586.98 1610.43 1663.95 1712.61 1720.53 1757.06 1781.78 1833.07 1906.75 1983.36 2025.77 2063.87 2085.76 2115.98 2137.21 2167.47 2208.70 2276.01 2292.00 2345.13 2578.33 2635.83 2708.48 2805.70 4481.70 4485.39 4588.09 4662.15 4799.66 4847.81 4858.43 4885.87 4894.24 4914.14 5425.99 0.206864 0.215299 0.216244 0.173068 -477.097931 -477.089495 -477.088551 -477.131727 1.448130D-04 MUNgauss RevisionA2.1 retrievium 02-Jul-2022 GDB_13 Smiles: C=C1C=CC2NC3C=CCC3=C12 RHF 6-31G(d) (6D,10F) C1 157.089149 |X|Y|Z| 33.337042 24.064870 11.756910

21.128464 11 6 7 10 1

|36.858105| |14.387948|36.858105| |7.555481|12.830582|36.858105| |5.290251|8.163553|14.350675|36.858105| |5.124766|7.819218|8.113381|12.582516|36.858105| |3.993235|5.376787|5.412672|7.398430|13.000866|53.358707| |4.031906|5.087148|4.476686|5.208969|8.146678|17.656156|36.858105| |3.475512|4.091502|3.661901|4.037340|5.228961|10.109785|12.592657|36.858105| |3.748942|4.188082|3.551260|3.661448|4.490081|7.388125|8.116550|14.407175|36.858105| |5.040895|5.491351|4.153047|4.047959|5.041122|7.221645|7.684599|8.016220|12.522454|36.858105| |5.698721|7.346990|5.395329|5.570832|8.217900|11.108370|12.571015|8.178646|8.225329|12.673948|36.858105| |7.531303|12.914985|8.214933|8.159908|12.586118|11.126517|8.224915|5.594956|5.413254|7.286007|14.484610|36.858105| |17.710829|9.089057|6.798300|4.684680|4.229800|4.610668|3.332326|2.959227|3.165379|4.001731|4.353876|5.458487|0.500000| |17.725763|9.080057|5.458681|4.305808|4.510157|5.048660|3.985041|3.500130|3.915937|5.576424|5.792172|6.730888|0.288673|0.500000| |6.625651|8.459092|17.723810|8.905684|5.623727|5.744194|3.597356|3.095862|3.050023|3.490091|4.203614|5.688957|0.193152|0.134293|0.500000| |4.149798|5.654219|8.920361|17.727499|8.323335|8.532459|4.382431|3.562218|3.186423|3.369328|4.363520|5.651259|0.107294|0.096836|0.205807|0.500000| |4.534045|6.288222|6.433502|8.928494|17.416354|12.205411|6.626354|4.392076|3.810796|4.272188|6.441301|8.726139|0.106423|0.113987|0.134509|0.195713|0.500000| |3.373686|4.334901|4.501135|6.133496|9.247223|25.917390|9.238256|6.143746|4.508215|4.290003|5.967551|5.973333|0.081588|0.087961|0.101899|0.159797|0.230556|0.500000| |3.552714|4.291081|3.801334|4.379957|6.614379|12.193992|17.413808|8.890487|6.408240|6.213202|8.692803|6.425560|0.082774|0.099754|0.087029|0.105854|0.174689|0.230708|0.500000| |2.938610|3.407499|3.193610|3.571928|4.406290|8.592079|8.333763|17.721971|8.941077|5.584029|5.662356|4.384568|0.071427|0.081462|0.076835|0.091238|0.106195|0.160487|0.194879|0.500000| |3.273055|3.516085|3.054487|3.101068|3.610533|5.768742|5.628585|8.948964|17.714273|8.353712|5.690182|4.215989|0.079057|0.095507|0.075099|0.076823|0.087247|0.102206|0.134012|0.207039|0.500000| |4.538529|4.653070|3.554554|3.452587|4.260994|5.959244|6.173657|6.253986|8.780744|17.497185|8.763333|5.845917|0.101865|0.147700|0.084841|0.081389|0.106654|0.103661|0.158604|0.131302|0.194309|0.500000| |5.770751|5.844322|4.315743|3.966361|4.552303|6.177440|5.704848|5.990848|8.704123|17.547481|8.818417|6.633615|0.127367|0.180104|0.103154|0.091720|0.106562|0.103034|0.130342|0.127254|0.199902|0.302206|0.500000| 476.981732 -2438.770496 889.259393 -67.753712 -1140.283083 662.978289 -477.304794 2.000677 406F7FFFFFFFFFFD 41A62DB9C5FFFFFC 4140E5E2DFFFFFFD 40F6B37FFFFFFFFF 4039000000000000 41B160756B000000