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|XX|YY|ZZ|XY|XZ|YZ| -6.7754 2.7176 4.0578 1.7079 -6.0345 -1.9118

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163.11095 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 |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| 93.2493 147.0378 174.6027 228.7252 268.1325 312.1307 318.0125 352.9097 404.4278 410.2046 465.5716 520.1378 549.6120 583.4097 627.9699 708.6743 758.4447 790.3016 832.4139 896.7883 899.2196 932.8868 959.2233 986.1969 1015.1300 1023.2427 1037.5170 1075.7924 1125.4631 1141.0005 1174.0227 1193.8797 1198.0369 1213.5938 1258.9204 1269.2045 1291.1727 1308.8780 1377.4939 1415.2257 1427.8891 1459.6013 1494.0367 1510.3382 1521.8784 1531.9336 1565.8533 1570.9846 1602.6903 1630.7869 1638.9111 1640.3141 1648.4225 1675.0462 1848.8082 1920.9552 3169.2477 3201.1116 3215.6808 3220.1094 3258.4450 3282.1383 3290.0575 3296.7910 3305.8953 3353.6802 3383.4595 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1.7252 0.1800 0.2095 1.5236 0.6370 3.4109 0.0954 0.1593 1.1884 2.6757 0.6893 3.7293 3.6277 63.1679 20.3941 21.9701 19.9588 54.5575 38.5010 4.1094 65.4473 6.7885 34.3343 5.6176 17.2995 1.9277 8.8727 4.2382 6.4134 12.8803 1.7699 2.2517 2.6032 0.0346 18.0522 17.1265 4.8606 27.2085 3.6582 9.7050 33.0879 6.5502 4.6269 13.6183 1.3760 6.5568 9.4845 14.8952 2.6012 2.1428 5.2784 0.4264 5.0593 2.9390 3.9202 32.2331 44.0057 58.3563 22.2463 35.8876 40.2914 18.7848 44.1065 26.8729 15.1567 24.1813 13.0216 17.4397 1.4723 2.6278 0.6135 0.2318 0.7360 0.2447 0.5547 3.1290 0.7320 4.4259 3.0246 3.1703 4.0094 1.1384 1.2098 8.9077 8.3890 16.4911 1.6966 9.0641 4.6403 2.2626 5.8968 8.1408 8.0279 13.1667 9.9068 1.0472 5.0975 6.9973 3.2358 1.3010 1.5788 9.6549 2.0356 4.0589 3.7132 18.9430 3.0710 6.2419 8.4024 11.6184 1.0057 2.1266 11.6511 7.0593 1.2784 1.6433 4.2068 16.5754 12.1034 16.5533 9.5244 2.4952 62.3196 251.4026 63.5804 100.1947 66.7175 141.7929 67.0288 40.0387 53.6608 157.3778 53.8709 96.6936 60.1961 116.5534 152.5390 0.7324 0.7299 0.7495 0.5217 0.4249 0.7123 0.4375 0.5197 0.3705 0.4900 0.4463 0.6680 0.1278 0.5233 0.6003 0.2724 0.4849 0.5014 0.6523 0.5683 0.1476 0.3675 0.2221 0.6604 0.6629 0.7488 0.3413 0.6652 0.4817 0.2028 0.5832 0.2312 0.7479 0.7321 0.7126 0.4479 0.3884 0.5943 0.7174 0.3014 0.7188 0.6572 0.7172 0.5412 0.2682 0.7167 0.4173 0.7492 0.3506 0.7218 0.7374 0.7012 0.7087 0.6997 0.2473 0.2870 0.4171 0.0233 0.6106 0.0587 0.7485 0.6521 0.7498 0.1824 0.6469 0.3311 0.7484 0.2850 0.3062 0.8455 0.8438 0.8568 0.6856 0.5964 0.8320 0.6087 0.6839 0.5406 0.6577 0.6172 0.8010 0.2267 0.6871 0.7502 0.4282 0.6531 0.6679 0.7896 0.7247 0.2572 0.5375 0.3635 0.7955 0.7973 0.8563 0.5089 0.7989 0.6502 0.3372 0.7368 0.3756 0.8558 0.8453 0.8322 0.6187 0.5595 0.7455 0.8355 0.4632 0.8364 0.7932 0.8353 0.7023 0.4230 0.8350 0.5889 0.8566 0.5192 0.8384 0.8489 0.8244 0.8295 0.8233 0.3965 0.4460 0.5887 0.0456 0.7583 0.1108 0.8561 0.7894 0.8570 0.3086 0.7856 0.4975 0.8561 0.4436 0.4689

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

1039.68471 2119.11406 2666.37565 0.99954 0.03017 0.00000 -0.03016 0.99926 0.02372 0.00071 -0.02371 0.99972 1 0.08331 0.04087 0.03248 1.73585 0.85165 0.67685 134.16 211.55 251.21 329.08 385.78 449.09 457.55 507.76 581.88 590.19 669.85 748.36 790.77 839.40 903.51 1019.62 1091.23 1137.07 1197.66 1290.28 1293.78 1342.22 1380.11 1418.92 1460.55 1472.22 1492.76 1547.83 1619.29 1641.65 1689.16 1717.73 1723.71 1746.09 1811.31 1826.10 1857.71 1883.18 1981.91 2036.19 2054.41 2100.04 2149.59 2173.04 2189.64 2204.11 2252.91 2260.30 2305.91 2346.34 2358.03 2360.05 2371.71 2410.02 2660.02 2763.83 4559.84 4605.69 4626.65 4633.02 4688.18 4722.26 4733.66 4743.35 4756.45 4825.20 4868.04 4913.96 5502.54 0.230650 0.240140 0.241084 0.196213 -511.388251 -511.378761 -511.377817 -511.422688 1.504981D-04 MUNgauss RevisionA2.1 retrievium 08-Sep-2022 GDB_13 Smiles: CC1C2NN=CC2=CC2(C)CN12 RHF 6-31G(d) (6D,10F) C1 163.110948 |X|Y|Z| 33.093471 22.884787 14.546579

22.251025 10 6 7 7 3

|36.858105| |12.476859|36.858105| |7.455029|12.398672|36.858105| |6.508037|7.487381|13.020176|53.358707| |4.952816|5.279010|8.180463|18.695672|53.358707| |4.854723|5.310230|8.142703|11.938423|20.556377|36.858105| |6.014247|7.612441|12.636774|11.285361|11.430252|12.993287|36.858105| |5.361288|6.587868|7.696339|7.310216|7.301638|7.433284|14.452153|36.858105| |5.516181|7.457044|6.765447|6.193667|5.621061|4.943325|7.903501|12.720077|36.858105| |3.906173|5.051285|4.914695|4.889078|4.562960|3.912710|5.449752|7.485860|12.568317|36.858105| |6.481534|7.434976|5.475280|5.509794|4.890676|4.067263|5.732237|7.462944|12.880890|7.331857|36.858105| |7.503469|12.881299|7.845312|6.880096|5.637965|4.527623|6.786713|7.603304|13.145388|7.589061|13.183812|53.358707| |17.606395|8.875168|6.705699|9.640175|7.013277|4.636688|5.185675|4.387989|4.327600|3.288589|4.751451|7.527499|0.500000| |17.557433|8.839677|5.462813|6.512761|5.258976|3.847590|4.675572|4.526686|5.024019|3.707488|6.630495|9.460751|0.301044|0.500000| |17.575433|8.709891|6.816895|8.429204|7.171978|5.471697|6.628218|6.019524|5.606221|3.881292|6.503941|8.881853|0.302902|0.300668|0.500000| |9.000349|17.555111|8.882210|8.823681|6.160025|4.320954|5.571504|4.920156|5.689218|4.409430|5.778064|12.642111|0.221131|0.213252|0.173910|0.500000| |5.501775|8.877824|17.483331|12.288333|8.889953|6.469848|8.916950|6.505458|6.243834|5.132158|4.820849|9.597813|0.142183|0.123695|0.138145|0.223408|0.500000| |5.272202|6.115610|9.076577|25.992042|13.242938|6.470179|6.062153|4.340852|3.876477|3.232157|3.481037|5.926102|0.165541|0.115076|0.134252|0.166018|0.227888|0.500000| |3.951636|4.155836|5.626050|8.128257|12.752384|17.757626|8.369564|6.290899|4.257004|3.540051|3.565687|5.124547|0.105204|0.091042|0.125446|0.097041|0.134980|0.135721|0.500000| |4.334997|4.854727|5.481776|5.922610|6.328363|6.512029|9.039201|17.687748|8.528720|6.432680|6.043933|7.507396|0.101995|0.105810|0.138897|0.107322|0.135021|0.100825|0.175793|0.500000| |3.401763|4.095432|4.082310|4.302311|4.177345|3.640378|4.790101|6.743491|8.839095|17.529791|6.116844|7.613355|0.080716|0.090416|0.097024|0.099677|0.115409|0.079129|0.095338|0.186879|0.500000| |3.696078|4.703897|4.265599|4.374298|3.996980|3.296169|4.377147|5.493959|8.869678|17.588482|7.012275|9.800212|0.086917|0.101430|0.099065|0.120255|0.124578|0.081984|0.083045|0.134080|0.300248|0.500000| |3.622999|4.807274|5.099419|5.069356|4.749507|4.038958|5.502860|6.788029|8.847500|17.547640|5.522407|8.767709|0.087481|0.093410|0.098727|0.120339|0.160400|0.094955|0.101023|0.160823|0.301016|0.300946|0.500000| |5.062548|5.598820|4.287328|4.541276|4.074701|3.316852|4.371693|5.451425|8.550874|6.764058|17.673254|12.111052|0.109795|0.154026|0.137392|0.134768|0.110458|0.082389|0.082933|0.133063|0.163275|0.207535|0.139824|0.500000| |7.349861|6.857729|5.192421|5.572700|5.049862|4.207410|5.658933|7.035499|8.681240|5.445236|17.716775|11.893551|0.144707|0.211065|0.232397|0.145317|0.120727|0.095985|0.103475|0.167702|0.137239|0.141139|0.122432|0.292589|0.500000| 511.173464 -2661.011370 975.929767 -71.332002 -1245.240142 733.621239 -511.618903 2.000871 406DFFFFFFFFFFF5 41A089481DFFFFFC 41380D802BA2E8B4 40DD0A0000000000 4024000000000000 4190B88517FFFFFE