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2.8125 1.9101 1.6487 1.7236 2.1275 1.8520 9.7873 23.2341 24.6637 6.3208 6.6552 6.5793 6.8802 6.9220 7.0638 6.9546 7.0667 6.9429 7.6201 9.0225 10.2894 10.2997 0.1929 1.5089 1.7181 0.8691 0.9353 0.4844 5.0040 0.2195 0.5897 0.9094 2.4327 3.1361 1.6262 2.2804 14.2872 1.2376 10.7443 4.7531 62.1842 106.8813 131.1572 54.9907 16.6489 19.2103 18.6397 5.4275 74.6927 121.3802 12.0553 7.7597 5.8602 37.9020 13.0135 1.2810 12.6782 2.3123 8.0586 1.0790 7.7906 109.6755 77.6357 327.7704 135.8387 11.8875 9.3043 2.2052 5.2842 14.6384 6.8214 7.6168 5.2215 96.3172 7.4022 98.3709 7.9047 9.0974 9.1777 1.5409 2.1742 9.9581 349.3319 340.9185 21.2274 10.8246 44.5347 24.4210 9.9477 24.9561 4.3217 27.7658 12.9529 22.4668 17.3505 135.6848 127.9815 0.7217 3.2642 1.2868 1.8209 1.6247 0.9795 0.1220 0.4256 0.7755 0.9935 1.8277 1.6429 1.2570 3.0349 1.8375 3.1335 4.6235 3.9826 3.5467 1.4648 3.4820 4.4088 3.3671 3.5679 3.8551 5.1381 6.3170 1.4420 1.8446 3.4555 4.4681 1.4266 4.0499 6.5339 0.8167 6.8407 4.0191 4.2127 4.3246 2.8608 0.6085 0.8210 3.8121 1.6074 5.1497 6.2775 11.1044 4.1197 2.4336 3.7093 8.1677 0.7720 7.1682 4.2984 24.0184 18.8323 5.8979 2.2196 7.6104 38.6704 2.7770 5.6942 86.0213 44.8446 86.8162 62.4713 55.1369 75.9705 30.7610 47.7296 98.9824 77.4768 41.9618 85.0041 108.4417 0.7468 0.7314 0.7500 0.7102 0.6978 0.6639 0.6743 0.7021 0.6246 0.7229 0.5811 0.2308 0.6068 0.2900 0.1108 0.5182 0.4157 0.4285 0.4933 0.6968 0.7456 0.5535 0.2176 0.5300 0.0092 0.1712 0.0826 0.7202 0.7413 0.5670 0.0840 0.7298 0.4355 0.3657 0.6123 0.4258 0.6665 0.7224 0.7243 0.5636 0.6693 0.4984 0.1858 0.7500 0.6014 0.7460 0.6993 0.7032 0.7500 0.3854 0.6215 0.4853 0.7017 0.3585 0.4823 0.7384 0.6728 0.7399 0.7473 0.2203 0.4921 0.3028 0.0607 0.2977 0.0760 0.6655 0.2865 0.5158 0.2717 0.7498 0.1145 0.7094 0.2458 0.4206 0.2376 0.8550 0.8449 0.8571 0.8305 0.8220 0.7980 0.8054 0.8250 0.7690 0.8392 0.7350 0.3751 0.7553 0.4496 0.1994 0.6826 0.5872 0.5999 0.6607 0.8213 0.8542 0.7126 0.3574 0.6928 0.0183 0.2924 0.1527 0.8373 0.8514 0.7237 0.1549 0.8438 0.6068 0.5356 0.7595 0.5972 0.7999 0.8389 0.8401 0.7209 0.8019 0.6652 0.3133 0.8571 0.7511 0.8545 0.8230 0.8257 0.8571 0.5563 0.7665 0.6535 0.8247 0.5278 0.6508 0.8495 0.8044 0.8505 0.8554 0.3610 0.6596 0.4648 0.1145 0.4588 0.1413 0.7991 0.4454 0.6806 0.4273 0.8570 0.2054 0.8300 0.3946 0.5921 0.3839 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 26 27 6 6 6 6 1 6 7 6 1 6 8 8 6 1 6 8 8 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 14.00307 12.00000 1.00783 12.00000 15.99491 15.99491 12.00000 1.00783 12.00000 15.99491 15.99491 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1737.86370 3481.02292 4115.09031 0.99982 -0.01877 -0.00116 0.01874 0.99963 -0.01949 0.00153 0.01946 0.99981 1 0.04984 0.02488 0.02105 1.03848 0.51845 0.43857 14.94 51.79 84.48 115.78 183.08 205.06 235.95 314.36 340.31 382.38 443.22 495.01 533.54 625.49 675.87 769.97 826.67 865.28 918.92 941.47 1007.33 1037.61 1072.93 1138.77 1178.84 1226.57 1276.63 1323.02 1406.50 1446.41 1524.74 1531.63 1554.63 1580.28 1593.14 1637.88 1680.79 1712.16 1726.05 1829.84 1871.52 1888.07 1954.33 2015.27 2026.50 2045.65 2061.91 2086.53 2095.53 2115.05 2199.09 2219.07 2261.12 2289.15 2305.62 2346.84 2372.35 2384.11 2387.68 2699.19 2895.50 2920.69 4613.68 4638.93 4669.63 4700.55 4725.71 4735.29 4740.80 4743.18 4789.93 4896.61 5429.60 5826.12 5828.61 0.239551 0.252711 0.253655 0.197104 -702.049828 -702.036669 -702.035725 -702.092275 1.896696D-04 MUNgauss RevisionA2.1 retrievium 27-Apr-2021 DUDE CC(=C)[C@H]1CN[C@H](C(O)=O)[C@H]1C(O)=O 63272 CHEMBL40807 RHF 6-31G(d) (6D,10F) C1 199.084458 |X|Y|Z| 26.598961 19.614725 40.755115 27.704034 5 6 7 4 1 |36.858105| |12.592698|36.858105| |7.710515|14.412815|36.858105| |7.286976|12.523965|7.738649|36.858105| |5.521780|9.014817|7.482709|17.560601|0.500000| |6.220514|7.286904|5.077329|12.396917|0.249646|36.858105| |4.349646|5.029349|3.952137|8.023254|0.198894|13.122180|53.358707| |4.206150|4.966769|3.984675|7.776175|0.186142|8.198744|17.882458|36.858105| |3.982102|4.342764|3.500961|5.973688|0.139553|6.612316|12.437935|17.627859|0.500000| |3.241576|3.843445|3.365053|5.406624|0.150797|5.316403|10.619083|12.619512|0.250569|36.858105| |2.921080|3.367263|3.025233|4.347477|0.118269|4.110752|7.208261|8.105176|0.212315|14.356385|73.516695| |2.922250|3.480068|3.141913|4.771214|0.143822|4.803098|9.367392|7.934029|0.168296|16.033352|15.323446|73.516695| |5.386756|7.220086|5.549015|12.176766|0.249821|7.896858|10.607004|12.152567|0.243385|7.540658|11.143867|10.094286|36.858105| |4.494233|6.154460|5.443589|8.750744|0.232710|5.794901|8.123768|8.587980|0.181362|7.499525|11.871239|10.453453|17.621665|0.500000| |5.660980|6.383504|4.986192|7.389553|0.155461|5.768693|7.358779|7.493762|0.211841|5.314507|9.262385|7.336255|12.603636|0.252004|36.858105| |4.960037|5.676979|5.042362|5.711873|0.133135|4.327668|5.522808|5.231593|0.143400|4.345741|8.027748|6.307876|8.072740|0.222394|14.369449|73.516695| |5.463423|5.314181|4.129607|5.865008|0.125461|5.435547|6.961251|6.563001|0.216845|4.628098|8.133974|6.508270|7.923981|0.165617|16.006076|15.360536|73.516695| |17.579925|8.773909|5.875061|6.625926|0.136251|6.010025|6.040981|4.491581|0.124212|3.367253|5.501902|5.246714|5.685023|0.126961|6.815209|10.008609|12.907060|0.500000| |17.530037|8.850753|6.077812|6.469706|0.142752|6.584062|6.019796|3.981707|0.104939|3.084841|4.858451|5.044882|4.665435|0.108364|4.632558|7.075656|8.282469|0.303447|0.500000| |17.586498|8.872540|7.376663|5.409658|0.124873|4.623965|4.763046|3.445945|0.091644|2.789574|4.575329|4.530682|4.332427|0.106623|4.676507|7.956702|8.026564|0.301229|0.301956|0.500000| |7.060449|9.079696|17.709803|5.502653|0.146595|4.097181|4.462604|3.298924|0.083236|2.843001|4.654120|4.747238|4.340902|0.118700|4.204639|7.844232|6.478579|0.150056|0.156694|0.224840|0.500000| |5.493963|9.070404|17.698861|7.112150|0.225846|4.677430|5.273861|3.956409|0.094251|3.510622|5.587592|5.959232|5.438038|0.161606|4.572014|8.389973|6.606185|0.126905|0.130165|0.144655|0.289533|0.500000| |5.587998|6.347655|4.782288|8.674388|0.218600|17.587836|12.374890|5.839376|0.136509|4.390160|6.152216|7.569863|5.640631|0.128249|4.396730|6.320424|7.458430|0.140537|0.179152|0.120733|0.109851|0.123833|0.500000| |6.981645|6.724057|4.621423|8.752326|0.174609|17.586194|12.496311|6.974186|0.182744|4.563886|6.691191|7.142362|6.777845|0.137953|5.941579|7.717537|11.101478|0.205585|0.214261|0.139197|0.108547|0.113476|0.301934|0.500000| |3.803252|4.529434|3.768882|6.942166|0.201924|9.354462|25.900852|9.445698|0.186074|7.879276|9.094581|14.806986|6.473183|0.154590|4.487668|6.395777|7.343219|0.104210|0.107860|0.087654|0.086937|0.106618|0.230415|0.182647|0.500000| |2.584486|2.970977|2.742612|3.723009|0.104731|3.529910|6.044027|5.991848|0.155667|10.220109|35.550212|14.868014|4.950546|0.151654|4.194488|6.801598|6.638466|0.074973|0.067694|0.064241|0.066669|0.080294|0.085497|0.089527|0.124949|0.500000| |4.630095|4.830923|4.341671|4.646824|0.109450|3.778841|4.819017|4.395008|0.126430|3.706789|6.966479|5.473674|5.982002|0.159679|10.243619|35.548661|14.962084|0.151495|0.104095|0.120273|0.111138|0.110802|0.088058|0.109143|0.087208|0.093891|0.500000| 701.266929 -3573.983819 1298.689613 -91.147201 -1665.174477 962.885101 -702.289376 2.001458 400FFFFFFFFFFFF1 420AB70D7DDFFFFB 41A0213D472B78BE 4080280000000000 BFF0000000000000 40BEED0000000000