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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| 53.0386 108.5166 165.9779 207.6874 243.4673 293.4777 306.6496 359.4995 378.3741 462.8721 534.4555 536.9923 638.4568 708.3454 735.6956 769.6837 790.4979 849.3891 891.3842 929.7711 965.4970 990.7374 1013.3291 1041.8685 1046.1394 1061.1284 1069.7211 1096.4984 1124.9892 1138.3269 1160.7966 1184.5821 1199.9596 1244.2208 1263.2691 1293.3435 1303.9677 1322.4839 1341.4606 1385.3135 1403.9708 1409.7554 1448.7182 1454.8366 1470.4916 1489.2091 1504.7073 1542.7540 1566.3879 1632.3565 1635.3844 1638.4823 1650.8716 1682.1725 1813.2940 1870.8552 3195.2879 3208.5705 3212.1392 3216.2507 3221.0582 3249.5207 3266.2547 3279.6500 3300.0651 3302.3746 3317.5165 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3.3995 2.7528 8.8197 0.9129 1.1947 1.1693 0.8802 3.4387 1.2484 3.2128 5.4520 2.1910 3.9745 14.1918 0.9033 22.3965 47.4672 2.8058 2.9802 1.0066 3.3788 12.4849 2.2824 1.0977 10.0394 5.1303 11.2665 14.8711 6.4409 1.6666 7.2286 18.3427 0.9787 21.7418 3.8799 5.5241 9.9880 2.3812 0.9649 7.7610 4.1742 3.2737 3.0239 14.8064 3.2024 5.1321 33.8250 5.0390 2.4173 7.7561 3.4404 7.2239 2.2577 12.6249 48.9141 74.9628 23.9791 1.2834 18.8331 23.3520 24.6200 74.2390 40.1653 21.8151 20.3463 31.8687 14.3547 0.9701 0.3702 0.2177 0.8217 1.7953 0.5385 0.9192 0.3245 2.3641 0.9545 5.8031 3.7834 0.7154 1.5043 6.8659 2.4332 3.3112 4.1377 1.6542 7.9828 5.4556 3.8785 1.9829 4.3316 7.8048 3.8402 6.3036 6.6217 4.3829 9.2226 3.7575 4.2426 7.0457 1.9810 9.3983 5.1107 1.8490 2.3234 4.2683 3.7448 4.3468 3.9732 1.3712 3.8592 4.1128 7.7256 4.0862 3.2428 2.3770 1.4233 9.4901 13.2742 12.6553 11.0969 9.2230 16.7105 23.4144 86.5116 49.7298 92.8245 120.5081 12.5007 67.3955 147.8307 48.0633 55.2654 80.1379 57.8727 139.2301 63.3435 0.7500 0.7496 0.7418 0.6698 0.7325 0.3788 0.6327 0.3171 0.2258 0.1932 0.2415 0.4136 0.3723 0.1145 0.6320 0.7299 0.3102 0.6623 0.2045 0.7445 0.3314 0.5456 0.7467 0.2275 0.5092 0.6320 0.2217 0.7284 0.3586 0.4749 0.7217 0.7472 0.7500 0.4186 0.7489 0.6558 0.2445 0.6991 0.7128 0.7340 0.4431 0.3204 0.7485 0.6804 0.5595 0.7499 0.7318 0.5691 0.7499 0.7366 0.7305 0.7409 0.7380 0.5688 0.1134 0.2325 0.1909 0.5129 0.2818 0.0141 0.5585 0.4449 0.2404 0.6482 0.6120 0.3978 0.6534 0.2899 0.2898 0.8571 0.8569 0.8518 0.8023 0.8456 0.5494 0.7750 0.4815 0.3684 0.3239 0.3891 0.5852 0.5426 0.2056 0.7745 0.8439 0.4735 0.7969 0.3396 0.8536 0.4979 0.7060 0.8550 0.3706 0.6748 0.7745 0.3629 0.8429 0.5279 0.6440 0.8383 0.8553 0.8571 0.5901 0.8564 0.7921 0.3930 0.8229 0.8323 0.8466 0.6141 0.4853 0.8562 0.8098 0.7176 0.8571 0.8452 0.7254 0.8571 0.8483 0.8443 0.8511 0.8493 0.7252 0.2038 0.3772 0.3206 0.6780 0.4397 0.0279 0.7167 0.6158 0.3876 0.7866 0.7593 0.5692 0.7904 0.4495 0.4494 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 875.51340 2462.06088 2931.60432 0.99985 0.01756 0.00096 -0.01755 0.99983 -0.00480 -0.00105 0.00479 0.99999 1 0.09893 0.03518 0.02954 2.06135 0.73302 0.61562 76.31 156.13 238.81 298.82 350.30 422.25 441.20 517.24 544.40 665.97 768.96 772.61 918.60 1019.15 1058.50 1107.40 1137.35 1222.08 1282.50 1337.73 1389.13 1425.45 1457.95 1499.02 1505.16 1526.73 1539.09 1577.62 1618.61 1637.80 1670.13 1704.35 1726.47 1790.16 1817.56 1860.83 1876.12 1902.76 1930.06 1993.16 2020.00 2028.32 2084.38 2093.19 2115.71 2142.64 2164.94 2219.68 2253.68 2348.60 2352.95 2357.41 2375.24 2420.27 2608.93 2691.74 4597.31 4616.42 4621.55 4627.47 4634.38 4675.34 4699.41 4718.68 4748.06 4751.38 4773.17 4899.33 5412.96 0.230920 0.240320 0.241265 0.195788 -511.392273 -511.382872 -511.381928 -511.427405 1.525306D-04 MUNgauss RevisionA2.1 retrievium 08-Sep-2022 GDB_13 Smiles: CC1C2=NN=CC2CC11CCN1 RHF 6-31G(d) (6D,10F) C1 163.110948 |X|Y|Z| 21.395933 13.610414 35.969674 21.879952 11 6 7 8 3 |36.858105| |12.449601|36.858105| |7.571436|12.632122|36.858105| |6.412739|7.568856|15.127081|53.358707| |4.485657|5.229483|8.769743|18.217990|53.358707| |4.204320|5.253095|8.527859|11.817814|20.517273|36.858105| |5.145036|7.628453|12.777044|11.265044|11.313585|12.747852|36.858105| |5.482517|7.691066|8.269248|7.912667|7.450294|7.063648|12.383494|36.858105| |7.213546|12.094253|8.032034|7.290702|6.063954|5.028245|7.954708|12.337513|36.858105| |6.165101|7.103441|5.032178|5.325542|4.589956|3.676063|4.932316|7.189611|12.336163|36.858105| |4.858984|6.026239|4.408188|4.687521|4.091052|3.284782|4.399417|5.585991|9.010390|12.395012|36.858105| |5.011248|7.434415|5.724459|5.653189|4.958220|4.147016|6.145043|7.597719|12.894281|9.048860|12.988942|53.358707| |17.595953|8.845431|7.004060|9.394150|6.267426|4.049464|4.618585|4.495234|5.364142|4.581789|3.906694|5.591879|0.500000| |17.570058|8.771703|5.507639|6.446382|4.881243|3.445974|4.182106|4.614745|6.369001|6.419937|5.210585|6.615296|0.301282|0.500000| |17.560273|8.762035|6.765310|8.307441|6.192058|4.294730|5.043550|5.735234|6.690579|6.101091|4.433924|6.142973|0.302537|0.300737|0.500000| |8.906993|17.530380|8.885430|8.393482|6.085229|4.450630|6.122041|5.783009|8.721306|6.010523|6.051777|10.123372|0.210726|0.216780|0.173497|0.500000| |3.423884|4.104139|5.786016|8.058779|12.745159|17.737645|8.265415|5.742423|4.139833|3.208849|2.915430|4.902567|0.091835|0.080788|0.098153|0.100152|0.500000| |4.342906|6.412871|8.772718|8.519259|8.659144|8.925992|17.506265|8.807279|6.956631|4.517587|4.424953|8.962242|0.110223|0.103262|0.114024|0.162670|0.197061|0.500000| |4.260807|5.560706|5.786934|6.080695|6.083114|5.845521|8.605501|17.618503|8.742003|6.456128|5.429849|9.881039|0.100079|0.105567|0.123103|0.128751|0.147247|0.214346|0.500000| |5.621400|6.689952|7.229370|7.847971|7.499866|6.673483|8.789355|17.523164|8.752284|6.552419|4.716913|7.595371|0.128000|0.129067|0.182244|0.137496|0.153817|0.173284|0.299750|0.500000| |4.858825|5.387748|4.339634|4.776255|4.319765|3.534841|4.569460|7.003887|8.692700|17.584692|8.672526|9.641569|0.105967|0.136220|0.142942|0.127668|0.088247|0.116152|0.195518|0.187852|0.500000| |7.053048|6.667656|4.630611|5.141792|4.336547|3.335028|4.231450|5.637217|8.426824|17.635175|8.470475|8.599169|0.140698|0.228243|0.198161|0.157745|0.080870|0.106013|0.137219|0.156591|0.300559|0.500000| |3.833018|4.520564|3.605380|3.981310|3.593777|2.906336|3.742283|4.679985|6.321949|8.459571|17.583265|12.051871|0.088985|0.113499|0.100508|0.126142|0.073654|0.106576|0.135802|0.112483|0.213435|0.178043|0.500000| |4.956568|5.810020|4.122071|4.493241|3.838911|2.985689|3.867829|4.536470|6.989984|8.668502|17.515001|12.041705|0.112739|0.157876|0.119806|0.177138|0.073418|0.108221|0.118533|0.110513|0.173254|0.213845|0.300113|0.500000| |4.770325|7.212583|5.730534|5.705799|4.943449|4.046368|5.848240|6.101084|8.976913|6.456762|9.046382|25.898334|0.113636|0.128381|0.114696|0.234265|0.097309|0.187015|0.158340|0.129574|0.144643|0.142552|0.190494|0.222574|0.500000| 511.235544 -2646.385732 968.461339 -71.320004 -1238.008853 726.385661 -511.623192 2.000758 405FFFFFFFFFFFF1 41A0A6342BFFFFFF 41383791B45D1744 40F2C74FFFFFFFFF C058400000000001 41B7FB99E8FFFFFD