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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| 87.8636 160.9863 221.2854 288.0371 303.9626 324.0465 344.5387 393.7147 451.8816 479.4309 529.6410 574.3501 623.7503 698.2839 727.2084 797.8861 848.3410 892.7799 907.3712 912.4019 939.7673 956.9118 972.4787 1003.2545 1027.9014 1081.5195 1105.8848 1119.5709 1141.7026 1159.8131 1166.2420 1184.5357 1203.1893 1235.2007 1252.4172 1283.2234 1317.4577 1353.8863 1412.5121 1415.6581 1429.4816 1434.4273 1463.0930 1485.4279 1498.2904 1510.5144 1515.9060 1532.5062 1573.6232 1606.2020 1637.2229 1644.7663 1657.9552 1681.9553 1861.2486 1907.7567 3148.8104 3198.2062 3223.3610 3227.7280 3234.0688 3259.2079 3288.9921 3295.1394 3306.0586 3320.5951 3340.5811 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1.5631 0.6096 0.4967 2.3174 0.5241 1.7671 1.7722 0.3036 2.4750 1.2677 1.4497 45.8347 5.3367 17.9293 12.1505 73.2408 45.3004 1.0159 48.6832 1.6001 24.2487 34.1661 14.7350 10.5308 12.3814 16.0773 1.5447 8.9999 7.5342 24.4622 0.5294 2.4497 1.4688 11.6784 6.8225 2.3657 2.2942 20.6597 5.0831 27.7671 8.1688 7.4955 1.1575 1.7992 1.3399 3.0569 3.2082 10.7593 18.4522 3.7582 0.7488 2.3001 0.6207 3.1914 3.8417 25.4926 65.6515 9.9712 75.4729 55.1397 106.3201 31.4664 36.3330 32.3915 30.6944 22.9682 15.0156 13.0197 2.0823 1.9173 0.3289 0.3205 0.7977 0.5142 4.5470 1.4331 5.5398 0.3243 1.2741 2.4148 1.5922 12.8844 10.0675 9.8396 3.6982 8.3913 5.0387 2.7730 4.4845 4.7920 8.1592 2.5384 10.7010 4.6491 3.6624 1.6397 4.9274 3.2584 4.6908 3.8494 1.3369 2.3262 7.3572 9.9576 22.8008 13.5961 6.3743 3.7484 5.5017 4.9200 1.4014 3.3118 7.9677 3.9717 5.1713 7.4082 1.1350 3.1503 14.3901 12.9872 4.1371 11.5655 44.9277 219.2465 41.4730 101.1953 35.2323 131.1196 149.2130 225.2292 30.0592 57.4803 60.3923 53.5710 109.6610 116.0888 143.4458 0.7424 0.7499 0.3362 0.7435 0.7329 0.7491 0.4596 0.7465 0.4822 0.5335 0.7497 0.2846 0.3769 0.1007 0.6330 0.4232 0.6095 0.5592 0.7467 0.4482 0.2665 0.3899 0.3731 0.5571 0.6263 0.6884 0.6756 0.6113 0.3464 0.0863 0.2262 0.7144 0.1376 0.5803 0.5222 0.5105 0.4964 0.7476 0.4171 0.5979 0.7445 0.7425 0.7298 0.4714 0.4919 0.5574 0.5775 0.6692 0.7068 0.4203 0.7171 0.7388 0.7390 0.7014 0.2373 0.2944 0.4316 0.4186 0.4109 0.1825 0.2722 0.1587 0.6613 0.7244 0.5944 0.7044 0.2858 0.2872 0.3064 0.8522 0.8571 0.5032 0.8528 0.8459 0.8565 0.6298 0.8548 0.6507 0.6958 0.8570 0.4431 0.5475 0.1830 0.7752 0.5947 0.7574 0.7173 0.8550 0.6190 0.4208 0.5611 0.5435 0.7155 0.7702 0.8155 0.8064 0.7588 0.5146 0.1588 0.3689 0.8334 0.2419 0.7344 0.6861 0.6759 0.6634 0.8556 0.5887 0.7484 0.8536 0.8522 0.8438 0.6408 0.6594 0.7158 0.7321 0.8018 0.8282 0.5918 0.8353 0.8498 0.8499 0.8245 0.3836 0.4548 0.6030 0.5901 0.5825 0.3086 0.4279 0.2739 0.7961 0.8402 0.7456 0.8266 0.4445 0.4463 0.4691 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 7 6 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 14.00307 12.00000 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 1088.47480 1909.36468 2513.49638 0.99984 0.01707 0.00490 -0.01703 0.99982 -0.00852 -0.00504 0.00843 0.99995 1 0.07957 0.04536 0.03446 1.65805 0.94521 0.71802 126.42 231.62 318.38 414.42 437.33 466.23 495.71 566.47 650.16 689.79 762.04 826.36 897.44 1004.67 1046.29 1147.98 1220.57 1284.51 1305.50 1312.74 1352.12 1376.78 1399.18 1443.46 1478.92 1556.07 1591.12 1610.81 1642.66 1668.71 1677.96 1704.28 1731.12 1777.18 1801.95 1846.27 1895.53 1947.94 2032.29 2036.82 2056.71 2063.82 2105.06 2137.20 2155.71 2173.29 2181.05 2204.93 2264.09 2310.97 2355.60 2366.45 2385.43 2419.96 2677.92 2744.84 4530.44 4601.51 4637.70 4643.98 4653.10 4689.27 4732.13 4740.97 4756.68 4777.60 4806.35 4901.09 5486.91 0.233294 0.242012 0.242956 0.199537 -511.372272 -511.363554 -511.362610 -511.406029 1.456280D-04 MUNgauss RevisionA2.1 retrievium 08-Sep-2022 GDB_13 Smiles: CC1C2NN=CC2=CC2CN1C2 RHF 6-31G(d) (6D,10F) C1 163.110948 |X|Y|Z| 31.156901 23.444576 14.541818 21.982231 11 6 7 8 3 |36.858105| |12.470245|36.858105| |7.395754|12.243452|36.858105| |6.649019|7.501006|12.978208|53.358707| |4.792757|5.186029|8.173476|18.694806|53.358707| |4.544448|5.145471|8.164548|11.987622|20.585100|36.858105| |5.542733|7.218318|12.543343|11.259710|11.370742|12.966726|36.858105| |4.718619|5.946321|7.419117|7.223286|7.321061|7.582169|14.398527|36.858105| |4.762284|6.209269|6.102044|5.851758|5.452784|4.885074|7.625942|12.623219|36.858105| |6.377105|7.545532|5.887885|5.898460|5.189613|4.332629|6.246059|7.616415|12.335032|36.858105| |7.748792|12.993208|7.498893|6.793831|5.484362|4.328524|6.286366|6.443754|8.883496|12.852054|53.358707| |5.018438|7.613929|6.669318|6.004669|5.205032|4.315653|6.418548|7.460143|12.347045|9.219097|17.524885|36.858105| |17.612943|8.822993|6.597938|9.662493|6.674524|4.313030|4.816167|3.973275|3.855916|4.708695|7.674890|4.111275|0.500000| |17.566471|8.879428|5.443842|6.593068|5.130107|3.660795|4.414028|4.057539|4.392544|6.231856|10.081870|4.711001|0.300561|0.500000| |17.585873|8.721967|6.819010|8.849414|6.967587|5.013586|5.966080|5.123201|4.895838|6.595903|8.980572|4.638440|0.304139|0.300202|0.500000| |8.996508|17.530488|8.950379|8.806382|6.137150|4.288901|5.483443|4.647642|4.932472|5.617482|12.707452|6.562316|0.222458|0.210995|0.174285|0.500000| |5.534748|8.843000|17.476773|12.413337|9.164418|6.700535|9.040215|6.349744|5.534631|4.952015|8.857502|6.738921|0.144307|0.124173|0.138266|0.232319|0.500000| |5.625324|6.303969|9.094243|25.976887|13.257053|6.480463|6.035497|4.288251|3.658989|3.676013|5.909333|3.919370|0.179271|0.120533|0.144335|0.171856|0.229692|0.500000| |3.695278|4.037956|5.638862|8.145305|12.757108|17.745663|8.387478|6.515429|4.307514|3.757819|4.912244|3.694474|0.097913|0.086160|0.114132|0.096332|0.139048|0.135776|0.500000| |3.852188|4.484278|5.421787|5.993462|6.545026|6.907137|9.203887|17.676685|8.573946|5.824151|6.529255|5.464036|0.093084|0.094436|0.118504|0.102433|0.134861|0.101706|0.191958|0.500000| |3.796499|4.610042|4.573925|4.753337|4.590129|4.081472|5.647627|8.834549|17.578865|8.420049|8.446749|8.441857|0.088343|0.100541|0.109203|0.108359|0.120293|0.084825|0.105672|0.218898|0.500000| |5.164989|5.662540|4.464733|4.768535|4.266539|3.484558|4.627195|5.553163|8.613258|17.553409|12.297375|7.334470|0.111052|0.153320|0.145223|0.129767|0.110101|0.085483|0.086809|0.130016|0.210163|0.500000| |7.153015|7.034638|5.757955|6.218340|5.552130|4.621321|6.334576|7.203297|8.472404|17.645302|11.820876|6.333521|0.143226|0.187471|0.240042|0.142490|0.127398|0.104946|0.111499|0.161711|0.179698|0.300200|0.500000| |4.584188|7.125161|7.326071|6.431493|5.563398|4.557385|6.623002|6.899487|8.414267|6.312630|11.832322|17.610281|0.110058|0.115705|0.116304|0.185989|0.243190|0.119672|0.107095|0.143564|0.179308|0.144455|0.138251|0.500000| |4.174578|5.684911|4.881534|4.836904|4.277177|3.475275|4.722223|5.490357|8.674731|7.353127|12.275225|17.564703|0.097492|0.115124|0.107079|0.148338|0.140062|0.090488|0.085575|0.123551|0.212461|0.196942|0.144876|0.301239|0.500000| 511.184555 -2677.193614 984.143506 -71.340070 -1253.205623 741.600059 -511.605565 2.000824 4061FFFFFFFFFFF4 41A19AA1CFFFFFFD 41399B19E8BA2E87 40F9150000000000 C00FFFFFFFFFFFFE 41B81AE6F7FFFFFC