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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| 70.3098 89.0614 118.4265 180.7961 223.9062 270.0901 281.8379 306.6741 310.3115 326.5573 385.1490 432.3926 469.9775 557.2967 593.6230 610.4254 636.3787 717.5785 738.2601 819.4327 831.0518 898.9473 913.5976 948.9109 982.2700 1061.1250 1062.4521 1078.5611 1091.6010 1113.5846 1153.7786 1195.2012 1214.4525 1219.3201 1227.9283 1246.1416 1275.5203 1277.8443 1314.5838 1322.7438 1378.7706 1458.2871 1485.8729 1506.7848 1517.4787 1553.6033 1565.8787 1569.9314 1598.8373 1630.8441 1638.4858 1644.2337 1650.5773 1655.5368 1891.3832 2601.5320 3192.2744 3208.2354 3215.2992 3273.6159 3279.4123 3286.4546 3296.9870 3320.4765 3332.5011 3360.0791 3387.4488 3426.0970 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1.2990 4.8487 0.1462 0.4338 0.1676 2.7075 0.0339 11.9577 0.8846 7.0449 34.6610 1.2409 6.2101 7.2573 132.6673 29.1489 15.8971 11.8506 3.1802 14.7134 3.1162 10.6783 17.6969 2.9892 7.0336 12.9374 9.1898 7.4737 15.7924 39.9603 2.2551 19.0434 2.1860 18.8110 1.3110 1.0510 29.6069 28.6291 6.5651 16.1542 8.0229 3.4612 3.7697 10.8801 11.2438 110.2588 1.5706 1.3266 4.8847 1.8350 6.5716 159.4391 42.7910 36.7471 23.4114 21.9167 22.4551 30.6958 36.0458 33.4736 14.6960 11.8371 3.9733 29.3026 3.4733 31.5717 0.4174 0.3157 1.7588 1.4155 2.0831 0.4059 2.1144 0.3776 1.8903 0.2229 2.3599 2.1264 1.6054 2.8709 2.5775 1.1110 5.3159 2.5602 4.0537 7.5089 12.2648 7.3079 10.7847 4.4590 4.9066 4.3298 10.7494 3.0720 8.7357 7.4156 3.2422 6.6580 4.6537 2.0184 2.5387 1.4866 2.4887 1.8998 13.3141 2.7275 2.9978 3.1824 7.3765 3.1359 11.9193 7.9633 1.2152 0.8987 4.2699 15.6851 20.3522 11.5606 5.3018 5.0993 16.3104 79.4041 52.5752 34.6942 153.7479 63.8045 29.7010 51.0309 78.7774 43.4516 96.2372 118.8863 128.1636 44.6279 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6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 6 6 7 6 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 14.00307 12.00000 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 1078.92973 2521.27188 2767.55115 0.99977 -0.00385 0.02089 0.00374 0.99998 0.00548 -0.02092 -0.00540 0.99977 1 0.08028 0.03435 0.03130 1.67271 0.71581 0.65211 101.16 128.14 170.39 260.13 322.15 388.60 405.50 441.24 446.47 469.84 554.14 622.12 676.19 801.83 854.09 878.27 915.61 1032.44 1062.19 1178.98 1195.70 1293.38 1314.46 1365.27 1413.27 1526.72 1528.63 1551.81 1570.57 1602.20 1660.03 1719.63 1747.33 1754.33 1766.71 1792.92 1835.19 1838.53 1891.39 1903.13 1983.74 2098.15 2137.84 2167.93 2183.31 2235.29 2252.95 2258.78 2300.37 2346.42 2357.42 2365.69 2374.81 2381.95 2721.28 3743.02 4592.97 4615.94 4626.10 4710.00 4718.34 4728.48 4743.63 4777.43 4794.73 4834.40 4873.78 4929.39 5505.35 0.228549 0.239221 0.240166 0.192382 -511.457864 -511.447192 -511.446248 -511.494032 1.602683D-04 MUNgauss RevisionA2.1 retrievium 02-Jan-2023 GDB_13 Smiles: CC1N=CNC1(C)C1CC1C#N RHF 6-31G(d) (6D,10F) C1 163.110948 |X|Y|Z| 34.682648 17.655097 20.935664 23.403979 8 6 7 6 2 |36.858105| |12.513739|36.858105| |7.717368|13.025533|53.358707| |5.542712|8.740073|20.685973|36.858105| |5.196269|8.239796|11.507421|13.784600|53.358707| |7.221814|12.146403|10.766768|8.366366|17.688567|36.858105| |6.417078|7.326080|7.838485|6.003564|10.526636|12.422610|36.858105| |5.506362|7.514548|7.110328|5.390513|10.394644|12.494057|7.609132|36.858105| |4.177702|5.608319|6.098284|4.780369|8.731855|7.202462|4.933799|12.829155|36.858105| |3.851471|4.818433|5.339322|4.306441|8.281241|7.097654|5.700698|12.593048|12.617030|36.858105| |3.343404|4.152400|5.031101|4.332321|8.579184|6.099419|5.415271|7.376761|7.427151|13.141628|36.858105| |2.953394|3.586035|4.594261|4.050181|7.624542|4.974918|4.739664|5.277685|5.294580|7.366619|16.761027|53.358707| |17.581362|8.916704|9.568625|4.902531|5.912959|5.373589|4.736704|4.419732|3.648725|3.274219|2.880993|3.517116|0.500000| |17.532424|8.773016|7.590500|4.468865|6.172831|6.541832|6.108254|5.780061|4.267940|4.010357|3.347255|3.956931|0.301357|0.500000| |17.587314|8.774492|9.471832|5.323293|6.702931|6.479658|6.909403|4.747408|3.626121|3.525793|3.196675|3.940650|0.302354|0.300339|0.500000| |8.965148|17.516375|12.566697|6.953196|9.280117|8.817197|5.518783|7.573504|6.395596|4.879005|4.013576|4.641580|0.218976|0.212416|0.173928|0.500000| |4.326599|5.905236|12.622512|17.703375|12.209828|5.800698|4.727911|4.234067|3.974840|3.655775|3.844842|5.134610|0.111447|0.100035|0.119213|0.142130|0.500000| |4.267161|5.898976|8.383178|9.327348|25.967920|8.966701|7.271361|6.328465|5.519292|5.870532|7.094636|9.436962|0.100753|0.106717|0.117538|0.140213|0.219060|0.500000| |6.372168|6.810180|8.370350|6.342283|9.559172|8.780023|17.568682|5.516814|4.021994|4.392099|4.383574|5.558353|0.134330|0.155073|0.216344|0.138429|0.142625|0.188098|0.500000| |6.755922|6.494095|6.603070|4.697980|7.598399|8.739806|17.567432|6.979847|4.528326|5.213806|4.632276|5.466157|0.135825|0.201359|0.202906|0.143347|0.106238|0.144353|0.301248|0.500000| |4.711662|5.397382|6.282194|5.141677|9.510579|8.805204|17.557531|6.859160|4.784338|6.151168|6.525506|7.998452|0.103825|0.128429|0.138369|0.123560|0.119765|0.211548|0.301320|0.301881|0.500000| |5.814241|6.789634|6.239371|4.422080|7.563685|8.766183|6.801611|17.673398|8.739073|8.795008|5.574292|5.790295|0.128672|0.190104|0.135934|0.194582|0.099140|0.132954|0.140216|0.204259|0.165119|0.500000| |3.793378|4.739142|5.204143|3.902228|6.505977|5.404086|4.039650|8.589880|17.720563|8.612222|5.564387|5.785050|0.094966|0.110918|0.090650|0.156621|0.092752|0.117048|0.094078|0.108314|0.108195|0.213651|0.500000| |3.936175|5.500025|6.554617|5.431852|9.906289|6.731495|4.548313|8.676637|17.750356|8.616821|6.961991|7.316068|0.097811|0.106481|0.096125|0.173951|0.127535|0.171127|0.107945|0.111474|0.122922|0.172183|0.291588|0.500000| |3.435907|4.010710|4.475053|3.495037|6.217986|5.380537|4.802575|8.592059|8.572366|17.724640|9.038870|8.225785|0.082316|0.102660|0.088072|0.113763|0.084420|0.124406|0.105293|0.131161|0.144855|0.219574|0.212410|0.171350|0.500000| 511.183335 -2619.264118 954.662510 -71.300566 -1224.718839 713.032427 -511.686412 2.000984 4048000000000006 41A0CAEB87FFFFFD 41386CF97FFFFFFC 40BCA40000000000 4024000000000001 413B8E0B00000000