Datasets:

kjappelbaum

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chemnlp-orbnet-denali

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e028daac3edf388fac9f181745214bb50e63cd9150854bc93cac140fcc43abab

[H].[H].[H].[H]C1NC(N)C2NC([H])N(C([H])([H])C3([H])C([H])([H])C3([H])[H])C2N1[H]

[XYZ] 27 H13 C9 N5 N -4.111 -0.459 0.932 C -2.872 0.182 0.277 N -2.822 1.513 0.387 C -1.722 2.163 0.053 N -0.605 1.575 -0.310 C -0.583 0.231 -0.440 C -1.742 -0.490 -0.070 N -1.531 -1.833 -0.182 C -0.276 -1.898 -0.638 N 0.356 -0.624 -0.769 C 1.783 -0.469 -1.020 C 2.518 -0.774 0.291 C 3.759 -0.023 0.491 C 2.515 0.336 1.269 H -3.878 -1.592 1.658 H -4.964 -0.721 0.042 H -4.427 0.415 1.677 H -1.587 3.289 0.016 H 0.249 2.141 -0.545 H 0.202 -2.830 -0.832 H 2.013 -1.143 -1.833 H 2.026 0.577 -1.320 H 2.325 -1.794 0.709 H 4.023 0.530 -0.345 H 4.560 -0.421 1.109 H 2.476 0.183 2.340 H 1.941 1.262 1.029[\XYZ]

[V2000] ChemNLP 3D 27 26 0 0 0 0 0 0 0 0999 V2000 -4.1114 -0.4587 0.9323 N 0 0 0 0 0 1 0 0 0 0 0 0 -2.8721 0.1822 0.2773 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.8219 1.5127 0.3871 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.7224 2.1633 0.0531 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.6051 1.5750 -0.3095 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5831 0.2308 -0.4402 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.7424 -0.4905 -0.0703 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.5306 -1.8326 -0.1819 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.2757 -1.8983 -0.6375 C 0 0 0 0 0 3 0 0 0 0 0 0 0.3565 -0.6244 -0.7689 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7834 -0.4687 -1.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5184 -0.7738 0.2908 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7591 -0.0229 0.4914 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5146 0.3355 1.2688 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8779 -1.5922 1.6577 H 0 0 0 0 0 15 0 0 0 0 0 0 -4.9637 -0.7205 0.0422 H 0 0 0 0 0 15 0 0 0 0 0 0 -4.4273 0.4154 1.6768 H 0 0 0 0 0 15 0 0 0 0 0 0 -1.5867 3.2893 0.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2487 2.1408 -0.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2016 -2.8303 -0.8322 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0133 -1.1435 -1.8334 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0255 0.5767 -1.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3254 -1.7936 0.7088 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0230 0.5297 -0.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5603 -0.4207 1.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4756 0.1834 2.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9414 1.2616 1.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 1 0 4 18 1 0 5 6 1 0 5 19 1 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 20 1 0 10 11 1 0 11 12 1 0 11 21 1 0 11 22 1 0 12 13 1 0 12 14 1 0 12 23 1 0 13 14 1 0 13 24 1 0 13 25 1 0 14 26 1 0 14 27 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 27 26 0 0 0 M V30 BEGIN ATOM M V30 1 N -4.111395 -0.458705 0.932267 0 VAL=1 M V30 2 C -2.872148 0.182232 0.277268 0 VAL=3 M V30 3 N -2.821946 1.512700 0.387062 0 VAL=2 M V30 4 C -1.722396 2.163285 0.053103 0 VAL=3 M V30 5 N -0.605065 1.574953 -0.309543 0 M V30 6 C -0.583064 0.230834 -0.440213 0 VAL=3 M V30 7 C -1.742429 -0.490473 -0.070322 0 VAL=3 M V30 8 N -1.530595 -1.832570 -0.181921 0 VAL=2 M V30 9 C -0.275728 -1.898314 -0.637527 0 VAL=3 M V30 10 N 0.356495 -0.624419 -0.768913 0 M V30 11 C 1.783354 -0.468702 -1.020090 0 M V30 12 C 2.518370 -0.773828 0.290774 0 M V30 13 C 3.759099 -0.022878 0.491362 0 M V30 14 C 2.514618 0.335546 1.268761 0 M V30 15 H -3.877948 -1.592165 1.657731 0 VAL=-1 M V30 16 H -4.963688 -0.720543 0.042218 0 VAL=-1 M V30 17 H -4.427306 0.415374 1.676813 0 VAL=-1 M V30 18 H -1.586653 3.289271 0.015555 0 M V30 19 H 0.248656 2.140846 -0.545306 0 M V30 20 H 0.201583 -2.830322 -0.832188 0 M V30 21 H 2.013253 -1.143469 -1.833356 0 M V30 22 H 2.025543 0.576717 -1.319949 0 M V30 23 H 2.325355 -1.793627 0.708786 0 M V30 24 H 4.023016 0.529696 -0.344995 0 M V30 25 H 4.560292 -0.420664 1.108784 0 M V30 26 H 2.475596 0.183354 2.340315 0 M V30 27 H 1.941375 1.261594 1.028703 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 7 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 18 M V30 7 1 5 6 M V30 8 1 5 19 M V30 9 1 6 7 M V30 10 1 6 10 M V30 11 1 7 8 M V30 12 1 8 9 M V30 13 1 9 10 M V30 14 1 9 20 M V30 15 1 10 11 M V30 16 1 11 12 M V30 17 1 11 21 M V30 18 1 11 22 M V30 19 1 12 13 M V30 20 1 12 14 M V30 21 1 12 23 M V30 22 1 13 14 M V30 23 1 13 24 M V30 24 1 13 25 M V30 25 1 14 26 M V30 26 1 14 27 M V30 END BOND M V30 END CTAB M END [\V3000]

ba08d8a4d625405d8c851d8927b283f3ca971566c2febef8ccccbc679ec2a8b6

[H]C1NC(N([H])([H])[H])C2NC([H])N(C([H])([H])C3([H])C([H])([H])C3([H])[H])C2N1[H]

[XYZ] 27 H13 C9 N5 N -3.981 -0.504 0.855 C -2.757 0.171 0.411 N -2.811 1.497 0.427 C -1.773 2.204 0.039 N -0.621 1.640 -0.388 C -0.519 0.299 -0.414 C -1.633 -0.504 0.001 N -1.290 -1.812 -0.136 C -0.072 -1.820 -0.602 N 0.440 -0.546 -0.795 C 1.803 -0.238 -1.241 C 2.797 -0.222 -0.088 C 2.643 -1.118 1.099 C 2.436 0.357 1.244 H -3.868 -1.518 0.805 H -4.197 -0.229 1.816 H -4.765 -0.217 0.264 H -1.834 3.287 0.056 H 0.152 2.234 -0.678 H 0.493 -2.708 -0.842 H 2.083 -1.001 -1.974 H 1.773 0.735 -1.740 H 3.804 -0.045 -0.454 H 1.770 -1.759 1.153 H 3.540 -1.559 1.516 H 3.188 0.939 1.763 H 1.421 0.714 1.389[\XYZ]

[V2000] ChemNLP 3D 27 29 0 0 0 0 0 0 0 0999 V2000 -3.9808 -0.5038 0.8546 N 0 0 0 0 0 4 0 0 0 0 0 0 -2.7570 0.1707 0.4109 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.8109 1.4966 0.4269 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.7725 2.2035 0.0388 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.6211 1.6401 -0.3878 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5187 0.2993 -0.4140 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.6334 -0.5036 0.0006 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.2901 -1.8123 -0.1365 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.0718 -1.8201 -0.6015 C 0 0 0 0 0 3 0 0 0 0 0 0 0.4398 -0.5464 -0.7948 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8025 -0.2383 -1.2413 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7966 -0.2217 -0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6433 -1.1180 1.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4359 0.3571 1.2445 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8683 -1.5182 0.8053 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1969 -0.2291 1.8157 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7650 -0.2167 0.2643 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8340 3.2869 0.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1522 2.2343 -0.6778 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4926 -2.7082 -0.8421 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0830 -1.0007 -1.9739 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7732 0.7353 -1.7397 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8044 -0.0448 -0.4541 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7700 -1.7590 1.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5402 -1.5590 1.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1875 0.9394 1.7627 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4213 0.7143 1.3892 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 15 1 0 1 16 1 0 1 17 1 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 1 0 4 18 1 0 5 6 1 0 5 19 1 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 20 1 0 10 11 1 0 11 12 1 0 11 21 1 0 11 22 1 0 12 13 1 0 12 14 1 0 12 23 1 0 13 14 1 0 13 24 1 0 13 25 1 0 14 26 1 0 14 27 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 27 29 0 0 0 M V30 BEGIN ATOM M V30 1 N -3.980830 -0.503824 0.854603 0 VAL=4 M V30 2 C -2.757011 0.170651 0.410905 0 VAL=3 M V30 3 N -2.810896 1.496600 0.426918 0 VAL=2 M V30 4 C -1.772513 2.203509 0.038770 0 VAL=3 M V30 5 N -0.621135 1.640068 -0.387846 0 M V30 6 C -0.518725 0.299314 -0.413970 0 VAL=3 M V30 7 C -1.633387 -0.503606 0.000632 0 VAL=3 M V30 8 N -1.290113 -1.812332 -0.136496 0 VAL=2 M V30 9 C -0.071796 -1.820070 -0.601540 0 VAL=3 M V30 10 N 0.439770 -0.546443 -0.794820 0 M V30 11 C 1.802544 -0.238325 -1.241305 0 M V30 12 C 2.796630 -0.221687 -0.088233 0 M V30 13 C 2.643305 -1.117986 1.099457 0 M V30 14 C 2.435910 0.357065 1.244485 0 M V30 15 H -3.868257 -1.518245 0.805332 0 M V30 16 H -4.196908 -0.229057 1.815663 0 M V30 17 H -4.765019 -0.216654 0.264302 0 M V30 18 H -1.834004 3.286948 0.056282 0 M V30 19 H 0.152204 2.234280 -0.677823 0 M V30 20 H 0.492627 -2.708164 -0.842089 0 M V30 21 H 2.082968 -1.000659 -1.973868 0 M V30 22 H 1.773196 0.735294 -1.739670 0 M V30 23 H 3.804385 -0.044822 -0.454072 0 M V30 24 H 1.770012 -1.758999 1.152728 0 M V30 25 H 3.540188 -1.558998 1.515994 0 M V30 26 H 3.187524 0.939350 1.762714 0 M V30 27 H 1.421301 0.714349 1.389169 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 15 M V30 3 1 1 16 M V30 4 1 1 17 M V30 5 1 2 3 M V30 6 1 2 7 M V30 7 1 3 4 M V30 8 1 4 5 M V30 9 1 4 18 M V30 10 1 5 6 M V30 11 1 5 19 M V30 12 1 6 7 M V30 13 1 6 10 M V30 14 1 7 8 M V30 15 1 8 9 M V30 16 1 9 10 M V30 17 1 9 20 M V30 18 1 10 11 M V30 19 1 11 12 M V30 20 1 11 21 M V30 21 1 11 22 M V30 22 1 12 13 M V30 23 1 12 14 M V30 24 1 12 23 M V30 25 1 13 14 M V30 26 1 13 24 M V30 27 1 13 25 M V30 28 1 14 26 M V30 29 1 14 27 M V30 END BOND M V30 END CTAB M END [\V3000]

b2bd4df12ddac1d4935e930a9b2029c13c40f1be9382ead1f3702c4188d2786c

[H]C1NC(N([H])([H])[H])C2NC([H])N(C([H])([H])C3([H])C([H])([H])C3([H])[H])C2N1[H]

[XYZ] 27 H13 C9 N5 N -4.165 -0.483 0.431 C -2.918 0.171 0.199 N -2.979 1.496 0.323 C -1.844 2.220 0.094 N -0.703 1.649 -0.309 C -0.583 0.311 -0.217 C -1.724 -0.493 0.177 N -1.220 -1.735 0.176 C -0.058 -1.819 -0.282 N 0.473 -0.515 -0.578 C 1.685 -0.211 -1.213 C 2.966 -0.279 -0.269 C 2.966 -1.181 0.923 C 2.784 0.285 1.135 H -4.880 0.242 0.364 H -4.244 -1.198 -0.290 H -4.344 -0.981 1.324 H -1.955 3.310 -0.110 H 0.197 2.132 -0.497 H 0.591 -2.618 -0.525 H 1.875 -0.974 -1.971 H 1.538 0.848 -1.599 H 3.854 -0.285 -0.916 H 2.085 -1.806 1.236 H 3.825 -1.740 1.026 H 3.617 0.789 1.528 H 1.837 0.719 1.229[\XYZ]

[V2000] ChemNLP 3D 27 29 0 0 0 0 0 0 0 0999 V2000 -4.1647 -0.4831 0.4314 N 0 0 0 0 0 4 0 0 0 0 0 0 -2.9177 0.1713 0.1988 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.9790 1.4961 0.3226 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.8441 2.2198 0.0935 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.7032 1.6493 -0.3087 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5835 0.3109 -0.2174 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.7243 -0.4930 0.1771 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.2195 -1.7355 0.1759 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.0580 -1.8186 -0.2819 C 0 0 0 0 0 3 0 0 0 0 0 0 0.4731 -0.5154 -0.5778 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6853 -0.2109 -1.2127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9656 -0.2790 -0.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9656 -1.1807 0.9227 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7843 0.2854 1.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8799 0.2424 0.3645 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2444 -1.1977 -0.2897 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3441 -0.9815 1.3243 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9552 3.3102 -0.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1973 2.1317 -0.4968 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5908 -2.6180 -0.5245 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8749 -0.9737 -1.9707 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5378 0.8478 -1.5993 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8535 -0.2847 -0.9164 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0855 -1.8064 1.2359 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8251 -1.7398 1.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6169 0.7886 1.5285 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8373 0.7194 1.2294 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 15 1 0 1 16 1 0 1 17 1 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 1 0 4 18 1 0 5 6 1 0 5 19 1 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 20 1 0 10 11 1 0 11 12 1 0 11 21 1 0 11 22 1 0 12 13 1 0 12 14 1 0 12 23 1 0 13 14 1 0 13 24 1 0 13 25 1 0 14 26 1 0 14 27 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 27 29 0 0 0 M V30 BEGIN ATOM M V30 1 N -4.164717 -0.483092 0.431398 0 VAL=4 M V30 2 C -2.917683 0.171322 0.198837 0 VAL=3 M V30 3 N -2.979004 1.496109 0.322620 0 VAL=2 M V30 4 C -1.844058 2.219827 0.093549 0 VAL=3 M V30 5 N -0.703154 1.649269 -0.308705 0 M V30 6 C -0.583462 0.310947 -0.217411 0 VAL=3 M V30 7 C -1.724263 -0.492997 0.177085 0 VAL=3 M V30 8 N -1.219505 -1.735485 0.175926 0 VAL=2 M V30 9 C -0.058023 -1.818625 -0.281859 0 VAL=3 M V30 10 N 0.473096 -0.515351 -0.577757 0 M V30 11 C 1.685334 -0.210866 -1.212700 0 M V30 12 C 2.965647 -0.279002 -0.269309 0 M V30 13 C 2.965621 -1.180706 0.922669 0 M V30 14 C 2.784258 0.285380 1.134516 0 M V30 15 H -4.879880 0.242438 0.364495 0 M V30 16 H -4.244437 -1.197722 -0.289667 0 M V30 17 H -4.344124 -0.981488 1.324251 0 M V30 18 H -1.955185 3.310187 -0.109605 0 M V30 19 H 0.197285 2.131663 -0.496758 0 M V30 20 H 0.590805 -2.618029 -0.524532 0 M V30 21 H 1.874851 -0.973708 -1.970683 0 M V30 22 H 1.537841 0.847825 -1.599343 0 M V30 23 H 3.853517 -0.284748 -0.916410 0 M V30 24 H 2.085480 -1.806449 1.235864 0 M V30 25 H 3.825082 -1.739840 1.025712 0 M V30 26 H 3.616926 0.788644 1.528481 0 M V30 27 H 1.837275 0.719405 1.229405 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 15 M V30 3 1 1 16 M V30 4 1 1 17 M V30 5 1 2 3 M V30 6 1 2 7 M V30 7 1 3 4 M V30 8 1 4 5 M V30 9 1 4 18 M V30 10 1 5 6 M V30 11 1 5 19 M V30 12 1 6 7 M V30 13 1 6 10 M V30 14 1 7 8 M V30 15 1 8 9 M V30 16 1 9 10 M V30 17 1 9 20 M V30 18 1 10 11 M V30 19 1 11 12 M V30 20 1 11 21 M V30 21 1 11 22 M V30 22 1 12 13 M V30 23 1 12 14 M V30 24 1 12 23 M V30 25 1 13 14 M V30 26 1 13 24 M V30 27 1 13 25 M V30 28 1 14 26 M V30 29 1 14 27 M V30 END BOND M V30 END CTAB M END [\V3000]

2382f25c11488d12eacbd5e2b12bc42443c1162f4ab056382e76094d31c2fa38

[H]C1NC(N([H])([H])[H])C2NC([H])N(C([H])([H])C3([H])C([H])([H])C3([H])[H])C2N1[H]

[XYZ] 27 H13 C9 N5 N -3.783 -0.414 1.245 C -2.563 0.182 0.543 N -2.794 1.535 0.415 C -1.814 2.237 -0.125 N -0.693 1.624 -0.784 C -0.491 0.335 -0.628 C -1.518 -0.521 -0.036 N -0.933 -1.717 -0.025 C 0.130 -1.752 -0.637 N 0.479 -0.402 -1.109 C 1.860 -0.146 -1.214 C 2.458 -0.104 0.188 C 2.612 -1.281 1.061 C 1.707 -0.192 1.435 H -4.523 -0.619 0.579 H -3.683 -1.232 1.942 H -3.966 0.400 1.885 H -1.945 3.311 -0.198 H 0.006 2.236 -1.322 H 0.769 -2.577 -0.872 H 2.347 -0.836 -1.915 H 1.952 0.864 -1.649 H 3.408 0.527 0.101 H 2.039 -2.216 0.931 H 3.644 -1.451 1.403 H 1.801 0.516 2.173 H 0.704 -0.527 1.429[\XYZ]

[V2000] ChemNLP 3D 27 29 0 0 0 0 0 0 0 0999 V2000 -3.7829 -0.4140 1.2453 N 0 0 0 0 0 4 0 0 0 0 0 0 -2.5627 0.1817 0.5427 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.7945 1.5352 0.4149 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.8141 2.2371 -0.1246 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.6932 1.6244 -0.7837 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4913 0.3349 -0.6282 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.5184 -0.5214 -0.0362 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.9329 -1.7166 -0.0252 N 0 0 0 0 0 2 0 0 0 0 0 0 0.1304 -1.7520 -0.6367 C 0 0 0 0 0 3 0 0 0 0 0 0 0.4785 -0.4016 -1.1092 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8601 -0.1459 -1.2139 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4584 -0.1039 0.1883 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6119 -1.2811 1.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7073 -0.1924 1.4347 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5227 -0.6188 0.5789 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6826 -1.2323 1.9425 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9657 0.4000 1.8847 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9446 3.3114 -0.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0062 2.2361 -1.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7692 -2.5774 -0.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3473 -0.8361 -1.9155 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 0.8641 -1.6489 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4084 0.5266 0.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0388 -2.2155 0.9315 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6439 -1.4509 1.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8006 0.5162 2.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7039 -0.5275 1.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 15 1 0 1 16 1 0 1 17 1 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 1 0 4 18 1 0 5 6 1 0 5 19 1 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 20 1 0 10 11 1 0 11 12 1 0 11 21 1 0 11 22 1 0 12 13 1 0 12 14 1 0 12 23 1 0 13 14 1 0 13 24 1 0 13 25 1 0 14 26 1 0 14 27 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 27 29 0 0 0 M V30 BEGIN ATOM M V30 1 N -3.782859 -0.413983 1.245331 0 VAL=4 M V30 2 C -2.562716 0.181743 0.542688 0 VAL=3 M V30 3 N -2.794499 1.535192 0.414855 0 VAL=2 M V30 4 C -1.814094 2.237129 -0.124616 0 VAL=3 M V30 5 N -0.693195 1.624400 -0.783668 0 M V30 6 C -0.491346 0.334935 -0.628173 0 VAL=3 M V30 7 C -1.518398 -0.521438 -0.036225 0 VAL=3 M V30 8 N -0.932914 -1.716621 -0.025173 0 VAL=2 M V30 9 C 0.130429 -1.752031 -0.636668 0 VAL=3 M V30 10 N 0.478543 -0.401590 -1.109153 0 M V30 11 C 1.860087 -0.145910 -1.213896 0 M V30 12 C 2.458408 -0.103867 0.188265 0 M V30 13 C 2.611908 -1.281134 1.061407 0 M V30 14 C 1.707323 -0.192429 1.434703 0 M V30 15 H -4.522656 -0.618839 0.578935 0 M V30 16 H -3.682575 -1.232341 1.942480 0 M V30 17 H -3.965678 0.400023 1.884745 0 M V30 18 H -1.944577 3.311431 -0.198148 0 M V30 19 H 0.006219 2.236064 -1.321850 0 M V30 20 H 0.769164 -2.577426 -0.871836 0 M V30 21 H 2.347254 -0.836065 -1.915456 0 M V30 22 H 1.951962 0.864062 -1.648912 0 M V30 23 H 3.408432 0.526591 0.100503 0 M V30 24 H 2.038837 -2.215540 0.931491 0 M V30 25 H 3.643883 -1.450915 1.402576 0 M V30 26 H 1.800569 0.516248 2.172743 0 M V30 27 H 0.703895 -0.527456 1.429149 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 15 M V30 3 1 1 16 M V30 4 1 1 17 M V30 5 1 2 3 M V30 6 1 2 7 M V30 7 1 3 4 M V30 8 1 4 5 M V30 9 1 4 18 M V30 10 1 5 6 M V30 11 1 5 19 M V30 12 1 6 7 M V30 13 1 6 10 M V30 14 1 7 8 M V30 15 1 8 9 M V30 16 1 9 10 M V30 17 1 9 20 M V30 18 1 10 11 M V30 19 1 11 12 M V30 20 1 11 21 M V30 21 1 11 22 M V30 22 1 12 13 M V30 23 1 12 14 M V30 24 1 12 23 M V30 25 1 13 14 M V30 26 1 13 24 M V30 27 1 13 25 M V30 28 1 14 26 M V30 29 1 14 27 M V30 END BOND M V30 END CTAB M END [\V3000]

5968fc1dc6f5c70292b4858d27258ac1b42526117e234bb50d18ce4ce241b2e6

[H]C1NC(N([H])([H])[H])C2NC([H])N(C([H])([H])C3([H])C([H])([H])C3([H])[H])C2N1[H]

[XYZ] 27 H13 C9 N5 N -3.874 -0.694 0.673 C -2.733 0.256 0.475 N -2.812 1.564 0.537 C -1.665 2.183 0.196 N -0.570 1.637 -0.324 C -0.430 0.307 -0.296 C -1.605 -0.409 0.074 N -1.310 -1.741 -0.038 C -0.095 -1.844 -0.627 N 0.424 -0.512 -0.928 C 1.778 -0.245 -1.351 C 2.670 -0.206 -0.168 C 2.518 -1.104 1.062 C 2.331 0.330 1.242 H -4.762 -0.247 0.496 H -3.728 -1.350 -0.119 H -3.775 -1.151 1.578 H -1.631 3.270 0.267 H 0.230 2.267 -0.603 H 0.495 -2.752 -0.733 H 1.941 -1.063 -1.973 H 1.814 0.573 -2.069 H 3.670 -0.122 -0.552 H 1.651 -1.760 1.041 H 3.366 -1.690 1.388 H 3.198 0.819 1.729 H 1.258 0.706 1.350[\XYZ]

[V2000] ChemNLP 3D 27 29 0 0 0 0 0 0 0 0999 V2000 -3.8737 -0.6944 0.6730 N 0 0 0 0 0 4 0 0 0 0 0 0 -2.7327 0.2556 0.4748 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.8122 1.5644 0.5371 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.6646 2.1830 0.1956 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.5702 1.6369 -0.3244 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4302 0.3074 -0.2956 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.6048 -0.4093 0.0736 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.3098 -1.7406 -0.0381 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.0946 -1.8441 -0.6267 C 0 0 0 0 0 3 0 0 0 0 0 0 0.4235 -0.5124 -0.9277 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7776 -0.2449 -1.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6699 -0.2063 -0.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5182 -1.1040 1.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3313 0.3303 1.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7620 -0.2471 0.4957 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7278 -1.3495 -0.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7748 -1.1506 1.5780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6307 3.2695 0.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2297 2.2671 -0.6025 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4949 -2.7517 -0.7331 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9412 -1.0634 -1.9734 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8142 0.5731 -2.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6700 -0.1222 -0.5518 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6512 -1.7600 1.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3661 -1.6898 1.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1976 0.8193 1.7287 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2584 0.7057 1.3499 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 15 1 0 1 16 1 0 1 17 1 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 1 0 4 18 1 0 5 6 1 0 5 19 1 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 20 1 0 10 11 1 0 11 12 1 0 11 21 1 0 11 22 1 0 12 13 1 0 12 14 1 0 12 23 1 0 13 14 1 0 13 24 1 0 13 25 1 0 14 26 1 0 14 27 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 27 29 0 0 0 M V30 BEGIN ATOM M V30 1 N -3.873722 -0.694427 0.673031 0 VAL=4 M V30 2 C -2.732668 0.255596 0.474797 0 VAL=3 M V30 3 N -2.812242 1.564364 0.537056 0 VAL=2 M V30 4 C -1.664614 2.182959 0.195558 0 VAL=3 M V30 5 N -0.570195 1.636887 -0.324372 0 M V30 6 C -0.430228 0.307417 -0.295637 0 VAL=3 M V30 7 C -1.604841 -0.409265 0.073576 0 VAL=3 M V30 8 N -1.309761 -1.740635 -0.038110 0 VAL=2 M V30 9 C -0.094637 -1.844101 -0.626708 0 VAL=3 M V30 10 N 0.423508 -0.512380 -0.927738 0 M V30 11 C 1.777572 -0.244854 -1.350964 0 M V30 12 C 2.669904 -0.206272 -0.167937 0 M V30 13 C 2.518249 -1.103968 1.061579 0 M V30 14 C 2.331277 0.330302 1.241538 0 M V30 15 H -4.762008 -0.247057 0.495677 0 M V30 16 H -3.727769 -1.349506 -0.118771 0 M V30 17 H -3.774827 -1.150644 1.578002 0 M V30 18 H -1.630697 3.269525 0.267059 0 M V30 19 H 0.229721 2.267056 -0.602546 0 M V30 20 H 0.494876 -2.751701 -0.733126 0 M V30 21 H 1.941223 -1.063384 -1.973365 0 M V30 22 H 1.814194 0.573064 -2.069285 0 M V30 23 H 3.670022 -0.122183 -0.551772 0 M V30 24 H 1.651184 -1.759959 1.040599 0 M V30 25 H 3.366055 -1.689780 1.387983 0 M V30 26 H 3.197570 0.819302 1.728674 0 M V30 27 H 1.258417 0.705658 1.349904 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 15 M V30 3 1 1 16 M V30 4 1 1 17 M V30 5 1 2 3 M V30 6 1 2 7 M V30 7 1 3 4 M V30 8 1 4 5 M V30 9 1 4 18 M V30 10 1 5 6 M V30 11 1 5 19 M V30 12 1 6 7 M V30 13 1 6 10 M V30 14 1 7 8 M V30 15 1 8 9 M V30 16 1 9 10 M V30 17 1 9 20 M V30 18 1 10 11 M V30 19 1 11 12 M V30 20 1 11 21 M V30 21 1 11 22 M V30 22 1 12 13 M V30 23 1 12 14 M V30 24 1 12 23 M V30 25 1 13 14 M V30 26 1 13 24 M V30 27 1 13 25 M V30 28 1 14 26 M V30 29 1 14 27 M V30 END BOND M V30 END CTAB M END [\V3000]

fd8fde0bc9836ace3ca53fdfde182ff4908fdae6a849f54afb3026d5a4f2d852

[H]C1NC(N([H])([H])[H])C2NC([H])N(C([H])([H])C3([H])C([H])([H])C3([H])[H])C2N1[H]

[XYZ] 27 H13 C9 N5 N -4.065 -0.496 0.710 C -2.765 0.179 0.399 N -2.769 1.483 0.483 C -1.724 2.195 0.110 N -0.613 1.618 -0.361 C -0.512 0.293 -0.332 C -1.657 -0.512 0.016 N -1.345 -1.821 -0.130 C -0.117 -1.834 -0.594 N 0.419 -0.568 -0.751 C 1.798 -0.299 -1.258 C 2.818 -0.225 -0.135 C 2.751 -1.048 1.144 C 2.449 0.443 1.161 H -4.072 -1.510 0.215 H -4.080 -0.608 1.804 H -4.880 0.133 0.345 H -1.768 3.288 0.229 H 0.119 2.244 -0.703 H 0.465 -2.712 -0.859 H 2.068 -1.184 -1.901 H 1.841 0.630 -1.841 H 3.840 -0.087 -0.535 H 1.925 -1.731 1.267 H 3.723 -1.418 1.523 H 3.155 1.139 1.630 H 1.400 0.760 1.295[\XYZ]

[V2000] ChemNLP 3D 27 29 0 0 0 0 0 0 0 0999 V2000 -4.0652 -0.4965 0.7104 N 0 0 0 0 0 4 0 0 0 0 0 0 -2.7654 0.1789 0.3992 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.7693 1.4827 0.4834 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.7244 2.1954 0.1099 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.6126 1.6178 -0.3613 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5124 0.2929 -0.3321 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.6573 -0.5122 0.0164 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.3454 -1.8211 -0.1300 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.1173 -1.8337 -0.5937 C 0 0 0 0 0 3 0 0 0 0 0 0 0.4192 -0.5680 -0.7510 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7975 -0.2995 -1.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8176 -0.2248 -0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7511 -1.0477 1.1442 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4492 0.4427 1.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0723 -1.5099 0.2149 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0802 -0.6075 1.8041 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8805 0.1329 0.3453 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7681 3.2878 0.2294 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1189 2.2440 -0.7026 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4647 -2.7124 -0.8588 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0684 -1.1844 -1.9015 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8410 0.6302 -1.8408 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8401 -0.0871 -0.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9249 -1.7308 1.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7233 -1.4184 1.5226 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1551 1.1391 1.6304 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4005 0.7596 1.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 15 1 0 1 16 1 0 1 17 1 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 1 0 4 18 1 0 5 6 1 0 5 19 1 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 20 1 0 10 11 1 0 11 12 1 0 11 21 1 0 11 22 1 0 12 13 1 0 12 14 1 0 12 23 1 0 13 14 1 0 13 24 1 0 13 25 1 0 14 26 1 0 14 27 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 27 29 0 0 0 M V30 BEGIN ATOM M V30 1 N -4.065164 -0.496475 0.710351 0 VAL=4 M V30 2 C -2.765443 0.178946 0.399237 0 VAL=3 M V30 3 N -2.769348 1.482707 0.483371 0 VAL=2 M V30 4 C -1.724390 2.195397 0.109888 0 VAL=3 M V30 5 N -0.612610 1.617832 -0.361269 0 M V30 6 C -0.512360 0.292943 -0.332112 0 VAL=3 M V30 7 C -1.657347 -0.512227 0.016389 0 VAL=3 M V30 8 N -1.345355 -1.821102 -0.129982 0 VAL=2 M V30 9 C -0.117251 -1.833747 -0.593665 0 VAL=3 M V30 10 N 0.419193 -0.567968 -0.751016 0 M V30 11 C 1.797545 -0.299485 -1.257969 0 M V30 12 C 2.817564 -0.224817 -0.134654 0 M V30 13 C 2.751088 -1.047706 1.144204 0 M V30 14 C 2.449194 0.442704 1.161365 0 M V30 15 H -4.072337 -1.509930 0.214938 0 M V30 16 H -4.080202 -0.607525 1.804110 0 M V30 17 H -4.880466 0.132935 0.345347 0 M V30 18 H -1.768091 3.287754 0.229421 0 M V30 19 H 0.118862 2.244046 -0.702625 0 M V30 20 H 0.464711 -2.712407 -0.858782 0 M V30 21 H 2.068359 -1.184389 -1.901494 0 M V30 22 H 1.841019 0.630249 -1.840791 0 M V30 23 H 3.840127 -0.087076 -0.535191 0 M V30 24 H 1.924870 -1.730775 1.266838 0 M V30 25 H 3.723329 -1.418398 1.522570 0 M V30 26 H 3.155079 1.139069 1.630362 0 M V30 27 H 1.400487 0.759587 1.294991 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 15 M V30 3 1 1 16 M V30 4 1 1 17 M V30 5 1 2 3 M V30 6 1 2 7 M V30 7 1 3 4 M V30 8 1 4 5 M V30 9 1 4 18 M V30 10 1 5 6 M V30 11 1 5 19 M V30 12 1 6 7 M V30 13 1 6 10 M V30 14 1 7 8 M V30 15 1 8 9 M V30 16 1 9 10 M V30 17 1 9 20 M V30 18 1 10 11 M V30 19 1 11 12 M V30 20 1 11 21 M V30 21 1 11 22 M V30 22 1 12 13 M V30 23 1 12 14 M V30 24 1 12 23 M V30 25 1 13 14 M V30 26 1 13 24 M V30 27 1 13 25 M V30 28 1 14 26 M V30 29 1 14 27 M V30 END BOND M V30 END CTAB M END [\V3000]

8f08a5eafa01a31e7165f1e26dd936dc12ed28da29888e3e00a277227c0b9317

[H].[H].[H].[H]C1NC(N)C2NC([H])N(C([H])([H])C3([H])C([H])([H])C3([H])[H])C2N1[H]

[XYZ] 27 H13 C9 N5 N -4.015 -0.433 0.801 C -2.740 0.184 0.367 N -2.834 1.508 0.404 C -1.775 2.243 0.082 N -0.683 1.610 -0.455 C -0.556 0.304 -0.434 C -1.651 -0.528 -0.015 N -1.226 -1.814 -0.026 C -0.003 -1.788 -0.479 N 0.457 -0.528 -0.694 C 1.785 -0.191 -1.240 C 2.776 -0.119 -0.095 C 2.841 -1.230 0.900 C 2.329 0.184 1.319 H -3.769 -1.469 1.592 H -4.793 0.629 1.448 H -4.554 -0.815 -0.462 H -1.928 3.353 0.154 H 0.020 2.209 -0.854 H 0.559 -2.754 -0.550 H 1.991 -0.978 -1.927 H 1.622 0.792 -1.725 H 3.720 0.365 -0.394 H 2.113 -2.020 0.886 H 3.852 -1.669 1.064 H 3.044 0.828 1.919 H 1.230 0.294 1.514[\XYZ]

[V2000] ChemNLP 3D 27 26 0 0 0 0 0 0 0 0999 V2000 -4.0154 -0.4329 0.8013 N 0 0 0 0 0 1 0 0 0 0 0 0 -2.7400 0.1840 0.3668 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.8341 1.5078 0.4045 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.7746 2.2433 0.0818 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.6827 1.6096 -0.4551 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5562 0.3042 -0.4343 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.6506 -0.5280 -0.0146 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.2261 -1.8144 -0.0262 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.0025 -1.7881 -0.4793 C 0 0 0 0 0 3 0 0 0 0 0 0 0.4570 -0.5276 -0.6943 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7854 -0.1915 -1.2397 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7758 -0.1191 -0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8410 -1.2300 0.9002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3290 0.1835 1.3187 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7687 -1.4686 1.5920 H 0 0 0 0 0 15 0 0 0 0 0 0 -4.7926 0.6292 1.4479 H 0 0 0 0 0 15 0 0 0 0 0 0 -4.5539 -0.8146 -0.4622 H 0 0 0 0 0 15 0 0 0 0 0 0 -1.9278 3.3527 0.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0203 2.2092 -0.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5585 -2.7539 -0.5496 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9911 -0.9777 -1.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6225 0.7917 -1.7252 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7199 0.3653 -0.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1126 -2.0201 0.8857 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8519 -1.6693 1.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0445 0.8277 1.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2303 0.2935 1.5138 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 1 0 4 18 1 0 5 6 1 0 5 19 1 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 20 1 0 10 11 1 0 11 12 1 0 11 21 1 0 11 22 1 0 12 13 1 0 12 14 1 0 12 23 1 0 13 14 1 0 13 24 1 0 13 25 1 0 14 26 1 0 14 27 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 27 26 0 0 0 M V30 BEGIN ATOM M V30 1 N -4.015366 -0.432857 0.801295 0 VAL=1 M V30 2 C -2.740026 0.184005 0.366794 0 VAL=3 M V30 3 N -2.834119 1.507778 0.404458 0 VAL=2 M V30 4 C -1.774616 2.243254 0.081840 0 VAL=3 M V30 5 N -0.682698 1.609594 -0.455106 0 M V30 6 C -0.556150 0.304190 -0.434321 0 VAL=3 M V30 7 C -1.650633 -0.528005 -0.014581 0 VAL=3 M V30 8 N -1.226090 -1.814361 -0.026167 0 VAL=2 M V30 9 C -0.002516 -1.788146 -0.479273 0 VAL=3 M V30 10 N 0.456966 -0.527578 -0.694254 0 M V30 11 C 1.785405 -0.191500 -1.239744 0 M V30 12 C 2.775815 -0.119121 -0.095089 0 M V30 13 C 2.840990 -1.230042 0.900160 0 M V30 14 C 2.329027 0.183521 1.318730 0 M V30 15 H -3.768651 -1.468616 1.591960 0 VAL=-1 M V30 16 H -4.792576 0.629235 1.447942 0 VAL=-1 M V30 17 H -4.553908 -0.814632 -0.462173 0 VAL=-1 M V30 18 H -1.927815 3.352667 0.153522 0 M V30 19 H 0.020262 2.209243 -0.853687 0 M V30 20 H 0.558538 -2.753877 -0.549591 0 M V30 21 H 1.991060 -0.977655 -1.927453 0 M V30 22 H 1.622470 0.791716 -1.725180 0 M V30 23 H 3.719868 0.365257 -0.393542 0 M V30 24 H 2.112576 -2.020115 0.885681 0 M V30 25 H 3.851913 -1.669263 1.063785 0 M V30 26 H 3.044461 0.827711 1.918952 0 M V30 27 H 1.230344 0.293531 1.513782 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 7 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 18 M V30 7 1 5 6 M V30 8 1 5 19 M V30 9 1 6 7 M V30 10 1 6 10 M V30 11 1 7 8 M V30 12 1 8 9 M V30 13 1 9 10 M V30 14 1 9 20 M V30 15 1 10 11 M V30 16 1 11 12 M V30 17 1 11 21 M V30 18 1 11 22 M V30 19 1 12 13 M V30 20 1 12 14 M V30 21 1 12 23 M V30 22 1 13 14 M V30 23 1 13 24 M V30 24 1 13 25 M V30 25 1 14 26 M V30 26 1 14 27 M V30 END BOND M V30 END CTAB M END [\V3000]

d06f10ec5a351a794a793b5f97be4356c18f53fe3591c723a2cb5a8a695ba6ad

[H].[H].[H].[H]C1NC(N)C2NC([H])N(C([H])([H])C3([H])C([H])([H])C3([H])[H])C2N1[H]

[XYZ] 27 H13 C9 N5 N -4.125 -0.535 0.546 C -2.828 0.213 0.360 N -2.925 1.562 0.394 C -1.844 2.256 0.006 N -0.684 1.641 -0.343 C -0.498 0.309 -0.318 C -1.644 -0.449 0.132 N -1.328 -1.759 0.063 C -0.085 -1.857 -0.354 N 0.454 -0.564 -0.667 C 1.764 -0.197 -1.205 C 2.900 -0.139 -0.197 C 3.068 -1.245 0.862 C 2.501 0.168 1.259 H -4.198 -1.537 -0.172 H -4.172 -0.849 1.706 H -4.873 0.443 0.294 H -2.017 3.317 -0.135 H -0.008 2.267 -0.851 H 0.466 -2.794 -0.332 H 1.888 -0.967 -1.971 H 1.590 0.780 -1.693 H 3.769 0.362 -0.713 H 2.283 -1.991 0.942 H 4.118 -1.517 1.161 H 3.173 0.916 1.740 H 1.452 0.267 1.537[\XYZ]

[V2000] ChemNLP 3D 27 26 0 0 0 0 0 0 0 0999 V2000 -4.1247 -0.5351 0.5457 N 0 0 0 0 0 1 0 0 0 0 0 0 -2.8284 0.2133 0.3599 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.9250 1.5625 0.3940 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.8440 2.2562 0.0058 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.6841 1.6409 -0.3428 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4980 0.3094 -0.3180 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.6443 -0.4485 0.1321 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.3275 -1.7589 0.0633 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.0851 -1.8565 -0.3536 C 0 0 0 0 0 3 0 0 0 0 0 0 0.4542 -0.5643 -0.6671 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7636 -0.1970 -1.2054 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9005 -0.1387 -0.1973 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0680 -1.2448 0.8617 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5012 0.1678 1.2591 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1980 -1.5373 -0.1717 H 0 0 0 0 0 15 0 0 0 0 0 0 -4.1717 -0.8495 1.7057 H 0 0 0 0 0 15 0 0 0 0 0 0 -4.8727 0.4433 0.2942 H 0 0 0 0 0 15 0 0 0 0 0 0 -2.0170 3.3174 -0.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0078 2.2668 -0.8514 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4660 -2.7936 -0.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8884 -0.9673 -1.9712 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5902 0.7796 -1.6935 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7687 0.3617 -0.7128 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2827 -1.9913 0.9421 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1183 -1.5170 1.1611 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1728 0.9164 1.7396 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4522 0.2668 1.5372 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 1 0 4 18 1 0 5 6 1 0 5 19 1 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 20 1 0 10 11 1 0 11 12 1 0 11 21 1 0 11 22 1 0 12 13 1 0 12 14 1 0 12 23 1 0 13 14 1 0 13 24 1 0 13 25 1 0 14 26 1 0 14 27 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 27 26 0 0 0 M V30 BEGIN ATOM M V30 1 N -4.124737 -0.535113 0.545691 0 VAL=1 M V30 2 C -2.828445 0.213331 0.359898 0 VAL=3 M V30 3 N -2.924965 1.562462 0.393982 0 VAL=2 M V30 4 C -1.844022 2.256151 0.005837 0 VAL=3 M V30 5 N -0.684074 1.640888 -0.342766 0 M V30 6 C -0.498024 0.309429 -0.317990 0 VAL=3 M V30 7 C -1.644333 -0.448525 0.132114 0 VAL=3 M V30 8 N -1.327506 -1.758862 0.063282 0 VAL=2 M V30 9 C -0.085096 -1.856536 -0.353553 0 VAL=3 M V30 10 N 0.454239 -0.564349 -0.667073 0 M V30 11 C 1.763569 -0.197012 -1.205427 0 M V30 12 C 2.900455 -0.138707 -0.197266 0 M V30 13 C 3.067972 -1.244810 0.861713 0 M V30 14 C 2.501248 0.167799 1.259127 0 M V30 15 H -4.197952 -1.537339 -0.171696 0 VAL=-1 M V30 16 H -4.171653 -0.849498 1.705728 0 VAL=-1 M V30 17 H -4.872698 0.443294 0.294240 0 VAL=-1 M V30 18 H -2.016959 3.317361 -0.135219 0 M V30 19 H -0.007836 2.266845 -0.851420 0 M V30 20 H 0.466018 -2.793646 -0.331960 0 M V30 21 H 1.888398 -0.967298 -1.971183 0 M V30 22 H 1.590168 0.779619 -1.693478 0 M V30 23 H 3.768651 0.361708 -0.712816 0 M V30 24 H 2.282701 -1.991339 0.942060 0 M V30 25 H 4.118309 -1.517018 1.161071 0 M V30 26 H 3.172780 0.916400 1.739591 0 M V30 27 H 1.452239 0.266750 1.537247 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 7 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 18 M V30 7 1 5 6 M V30 8 1 5 19 M V30 9 1 6 7 M V30 10 1 6 10 M V30 11 1 7 8 M V30 12 1 8 9 M V30 13 1 9 10 M V30 14 1 9 20 M V30 15 1 10 11 M V30 16 1 11 12 M V30 17 1 11 21 M V30 18 1 11 22 M V30 19 1 12 13 M V30 20 1 12 14 M V30 21 1 12 23 M V30 22 1 13 14 M V30 23 1 13 24 M V30 24 1 13 25 M V30 25 1 14 26 M V30 26 1 14 27 M V30 END BOND M V30 END CTAB M END [\V3000]

1a47562939c7835da7600b983daa8f108c86301fc3dbd4c2e0fc2be9682ce59d

[H]C1C([H])C(C(O)NC([H])([H])C2([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])C([H])C([H])C1C(F)F.[H]OP(O)O[H]

[XYZ] 39 P1 H17 C14 N1 O4 F2 O -0.826 -2.095 1.052 C -0.496 -1.199 0.245 N -1.187 -0.672 -0.746 C -2.524 -1.234 -0.885 C -3.436 -0.733 0.251 C -4.911 -1.134 0.026 C -5.679 0.156 -0.325 C -4.607 1.225 -0.580 C -3.435 0.803 0.309 C 0.886 -0.595 0.355 C 1.315 0.418 -0.505 C 2.588 0.946 -0.399 C 3.458 0.467 0.585 C 4.852 0.996 0.650 F 5.385 0.891 1.889 F 4.889 2.329 0.333 P 6.075 0.237 -0.545 O 6.606 -1.096 -0.251 O 5.340 0.389 -1.981 O 7.240 1.321 -0.659 C 3.044 -0.546 1.450 C 1.766 -1.064 1.333 H -2.929 -0.922 -1.857 H -2.491 -2.333 -0.855 H -3.062 -1.151 1.191 H -4.994 -1.863 -0.786 H -5.333 -1.595 0.924 H -6.311 0.458 0.517 H -6.327 0.019 -1.196 H -4.307 1.211 -1.633 H -4.970 2.229 -0.343 H -2.481 1.203 -0.045 H -3.600 1.151 1.334 H 0.627 0.781 -1.263 H 2.921 1.734 -1.067 H 4.677 -0.222 -2.306 H 7.083 2.256 -0.798 H 3.728 -0.916 2.206 H 1.425 -1.851 1.999[\XYZ]

[V2000] ChemNLP 3D 39 39 0 0 0 0 0 0 0 0999 V2000 -0.8258 -2.0947 1.0522 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.4960 -1.1987 0.2449 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.1873 -0.6715 -0.7456 N 0 0 0 0 0 2 0 0 0 0 0 0 -2.5240 -1.2343 -0.8852 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4360 -0.7327 0.2508 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9107 -1.1340 0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6788 0.1562 -0.3248 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6070 1.2253 -0.5801 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4347 0.8028 0.3086 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8859 -0.5955 0.3545 C 0 0 0 0 0 3 0 0 0 0 0 0 1.3146 0.4184 -0.5047 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5884 0.9462 -0.3988 C 0 0 0 0 0 3 0 0 0 0 0 0 3.4585 0.4669 0.5851 C 0 0 0 0 0 3 0 0 0 0 0 0 4.8525 0.9959 0.6504 C 0 0 0 0 0 3 0 0 0 0 0 0 5.3852 0.8908 1.8892 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8887 2.3295 0.3327 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0752 0.2368 -0.5452 P 0 0 0 0 0 0 0 0 0 0 0 0 6.6058 -1.0960 -0.2510 O 0 0 0 0 0 1 0 0 0 0 0 0 5.3395 0.3889 -1.9808 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2402 1.3211 -0.6592 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0436 -0.5459 1.4505 C 0 0 0 0 0 3 0 0 0 0 0 0 1.7656 -1.0638 1.3335 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.9294 -0.9220 -1.8566 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4909 -2.3334 -0.8550 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0620 -1.1509 1.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9942 -1.8631 -0.7862 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3329 -1.5946 0.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3113 0.4583 0.5171 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3265 0.0186 -1.1955 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3066 1.2108 -1.6329 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9705 2.2293 -0.3431 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4807 1.2026 -0.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6000 1.1505 1.3339 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6274 0.7813 -1.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9209 1.7337 -1.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6768 -0.2220 -2.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0831 2.2561 -0.7982 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7283 -0.9160 2.2059 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4251 -1.8509 1.9993 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 1 0 4 23 1 0 4 24 1 0 5 6 1 0 5 9 1 0 5 25 1 0 6 7 1 0 6 26 1 0 6 27 1 0 7 8 1 0 7 28 1 0 7 29 1 0 8 9 1 0 8 30 1 0 8 31 1 0 9 32 1 0 9 33 1 0 10 11 1 0 10 22 1 0 11 12 1 0 11 34 1 0 12 13 1 0 12 35 1 0 13 14 1 0 13 21 1 0 14 15 1 0 14 16 1 0 17 18 1 0 17 19 1 0 17 20 1 0 19 36 1 0 20 37 1 0 21 22 1 0 21 38 1 0 22 39 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 39 39 0 0 0 M V30 BEGIN ATOM M V30 1 O -0.825780 -2.094747 1.052203 0 VAL=1 M V30 2 C -0.495977 -1.198734 0.244874 0 VAL=3 M V30 3 N -1.187335 -0.671505 -0.745602 0 VAL=2 M V30 4 C -2.524039 -1.234285 -0.885160 0 M V30 5 C -3.436010 -0.732741 0.250762 0 M V30 6 C -4.910655 -1.134040 0.025900 0 M V30 7 C -5.678775 0.156184 -0.324757 0 M V30 8 C -4.606953 1.225284 -0.580135 0 M V30 9 C -3.434680 0.802756 0.308621 0 M V30 10 C 0.885935 -0.595454 0.354522 0 VAL=3 M V30 11 C 1.314646 0.418371 -0.504716 0 VAL=3 M V30 12 C 2.588429 0.946175 -0.398762 0 VAL=3 M V30 13 C 3.458483 0.466911 0.585112 0 VAL=3 M V30 14 C 4.852489 0.995866 0.650414 0 VAL=3 M V30 15 F 5.385171 0.890837 1.889162 0 M V30 16 F 4.888700 2.329499 0.332727 0 M V30 17 P 6.075164 0.236759 -0.545219 0 M V30 18 O 6.605773 -1.095958 -0.251049 0 VAL=1 M V30 19 O 5.339507 0.388870 -1.980795 0 M V30 20 O 7.240173 1.321106 -0.659154 0 M V30 21 C 3.043633 -0.545857 1.450460 0 VAL=3 M V30 22 C 1.765580 -1.063770 1.333484 0 VAL=3 M V30 23 H -2.929395 -0.922025 -1.856624 0 M V30 24 H -2.490941 -2.333386 -0.854953 0 M V30 25 H -3.061977 -1.150859 1.191411 0 M V30 26 H -4.994232 -1.863094 -0.786216 0 M V30 27 H -5.332909 -1.594633 0.923973 0 M V30 28 H -6.311311 0.458313 0.517140 0 M V30 29 H -6.326501 0.018612 -1.195540 0 M V30 30 H -4.306610 1.210839 -1.632866 0 M V30 31 H -4.970456 2.229300 -0.343111 0 M V30 32 H -2.480664 1.202605 -0.044876 0 M V30 33 H -3.600001 1.150531 1.333897 0 M V30 34 H 0.627394 0.781262 -1.262973 0 M V30 35 H 2.920887 1.733742 -1.067311 0 M V30 36 H 4.676829 -0.221968 -2.305939 0 M V30 37 H 7.083060 2.256129 -0.798176 0 M V30 38 H 3.728262 -0.916017 2.205934 0 M V30 39 H 1.425084 -1.850878 1.999302 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 10 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 23 M V30 7 1 4 24 M V30 8 1 5 6 M V30 9 1 5 9 M V30 10 1 5 25 M V30 11 1 6 7 M V30 12 1 6 26 M V30 13 1 6 27 M V30 14 1 7 8 M V30 15 1 7 28 M V30 16 1 7 29 M V30 17 1 8 9 M V30 18 1 8 30 M V30 19 1 8 31 M V30 20 1 9 32 M V30 21 1 9 33 M V30 22 1 10 11 M V30 23 1 10 22 M V30 24 1 11 12 M V30 25 1 11 34 M V30 26 1 12 13 M V30 27 1 12 35 M V30 28 1 13 14 M V30 29 1 13 21 M V30 30 1 14 15 M V30 31 1 14 16 M V30 32 1 17 18 M V30 33 1 17 19 M V30 34 1 17 20 M V30 35 1 19 36 M V30 36 1 20 37 M V30 37 1 21 22 M V30 38 1 21 38 M V30 39 1 22 39 M V30 END BOND M V30 END CTAB M END [\V3000]

6eddce5c42b72d44aebee3fee23a5eb799290edf2d29370ca7be85ee8c7faa75

[H]OP(O)(O[H])C(F)(F)C1C([H])C([H])C(C(O)NC([H])([H])C2([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])C([H])C1[H]

[XYZ] 39 P1 H17 C14 N1 O4 F2 O -0.775 -1.524 1.403 C -0.460 -0.990 0.309 N -1.188 -0.584 -0.695 C -2.519 -1.185 -0.833 C -3.528 -0.672 0.295 C -4.909 -1.336 -0.180 C -5.923 -0.243 -0.482 C -5.102 1.093 -0.550 C -3.697 0.818 0.140 C 0.958 -0.484 0.314 C 1.305 0.722 -0.202 C 2.637 1.200 -0.094 C 3.585 0.391 0.564 C 5.001 0.902 0.675 F 5.360 0.653 2.020 F 5.107 2.209 0.376 P 6.091 0.203 -0.647 O 6.714 -1.050 -0.034 O 5.374 0.335 -2.110 O 7.255 1.384 -0.884 C 3.091 -0.768 1.221 C 1.789 -1.177 1.142 H -2.855 -0.955 -1.805 H -2.379 -2.198 -0.664 H -3.118 -0.959 1.304 H -4.808 -1.863 -1.156 H -5.254 -2.142 0.452 H -6.770 -0.184 0.182 H -6.328 -0.537 -1.433 H -4.864 1.306 -1.635 H -5.627 1.937 -0.099 H -2.975 1.133 -0.628 H -3.535 1.485 0.998 H 0.566 1.261 -0.792 H 3.054 2.167 -0.244 H 6.005 0.183 -2.836 H 7.001 2.207 -1.203 H 3.785 -1.222 1.825 H 1.438 -1.976 1.746[\XYZ]

[V2000] ChemNLP 3D 39 40 0 0 0 0 0 0 0 0999 V2000 -0.7753 -1.5242 1.4033 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.4604 -0.9897 0.3092 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.1876 -0.5839 -0.6945 N 0 0 0 0 0 2 0 0 0 0 0 0 -2.5189 -1.1855 -0.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5285 -0.6719 0.2952 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9087 -1.3358 -0.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9232 -0.2427 -0.4821 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1024 1.0929 -0.5503 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6968 0.8183 0.1397 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9579 -0.4841 0.3141 C 0 0 0 0 0 3 0 0 0 0 0 0 1.3053 0.7221 -0.2015 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6368 1.2004 -0.0938 C 0 0 0 0 0 3 0 0 0 0 0 0 3.5851 0.3908 0.5637 C 0 0 0 0 0 3 0 0 0 0 0 0 5.0014 0.9024 0.6752 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3597 0.6531 2.0196 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1071 2.2095 0.3765 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0908 0.2027 -0.6466 P 0 0 0 0 0 4 0 0 0 0 0 0 6.7137 -1.0503 -0.0340 O 0 0 0 0 0 1 0 0 0 0 0 0 5.3738 0.3351 -2.1097 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2546 1.3835 -0.8835 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0909 -0.7683 1.2209 C 0 0 0 0 0 3 0 0 0 0 0 0 1.7893 -1.1772 1.1423 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.8553 -0.9549 -1.8055 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3794 -2.1981 -0.6642 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1184 -0.9594 1.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8079 -1.8632 -1.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2542 -2.1423 0.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -0.1843 0.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3279 -0.5366 -1.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8638 1.3064 -1.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6271 1.9367 -0.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9750 1.1327 -0.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5350 1.4846 0.9977 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5663 1.2605 -0.7918 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0538 2.1666 -0.2441 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0052 0.1825 -2.8364 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0007 2.2065 -1.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7847 -1.2223 1.8246 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4376 -1.9762 1.7455 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 1 0 4 23 1 0 4 24 1 0 5 6 1 0 5 9 1 0 5 25 1 0 6 7 1 0 6 26 1 0 6 27 1 0 7 8 1 0 7 28 1 0 7 29 1 0 8 9 1 0 8 30 1 0 8 31 1 0 9 32 1 0 9 33 1 0 10 11 1 0 10 22 1 0 11 12 1 0 11 34 1 0 12 13 1 0 12 35 1 0 13 14 1 0 13 21 1 0 14 15 1 0 14 16 1 0 14 17 1 0 17 18 1 0 17 19 1 0 17 20 1 0 19 36 1 0 20 37 1 0 21 22 1 0 21 38 1 0 22 39 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 39 40 0 0 0 M V30 BEGIN ATOM M V30 1 O -0.775257 -1.524151 1.403294 0 VAL=1 M V30 2 C -0.460378 -0.989735 0.309212 0 VAL=3 M V30 3 N -1.187557 -0.583870 -0.694524 0 VAL=2 M V30 4 C -2.518913 -1.185464 -0.832957 0 M V30 5 C -3.528452 -0.671947 0.295240 0 M V30 6 C -4.908676 -1.335771 -0.179822 0 M V30 7 C -5.923181 -0.242713 -0.482118 0 M V30 8 C -5.102437 1.092929 -0.550340 0 M V30 9 C -3.696791 0.818340 0.139728 0 M V30 10 C 0.957895 -0.484094 0.314134 0 VAL=3 M V30 11 C 1.305334 0.722054 -0.201531 0 VAL=3 M V30 12 C 2.636769 1.200356 -0.093809 0 VAL=3 M V30 13 C 3.585077 0.390837 0.563709 0 VAL=3 M V30 14 C 5.001429 0.902389 0.675207 0 M V30 15 F 5.359749 0.653068 2.019563 0 M V30 16 F 5.107123 2.209474 0.376458 0 M V30 17 P 6.090772 0.202748 -0.646621 0 VAL=4 M V30 18 O 6.713739 -1.050280 -0.034035 0 VAL=1 M V30 19 O 5.373802 0.335132 -2.109665 0 M V30 20 O 7.254563 1.383538 -0.883528 0 M V30 21 C 3.090859 -0.768272 1.220885 0 VAL=3 M V30 22 C 1.789328 -1.177215 1.142305 0 VAL=3 M V30 23 H -2.855329 -0.954893 -1.805481 0 M V30 24 H -2.379413 -2.198059 -0.664247 0 M V30 25 H -3.118352 -0.959387 1.304086 0 M V30 26 H -4.807943 -1.863229 -1.155839 0 M V30 27 H -5.254237 -2.142279 0.451688 0 M V30 28 H -6.769685 -0.184336 0.182068 0 M V30 29 H -6.327906 -0.536567 -1.432598 0 M V30 30 H -4.863833 1.306434 -1.635469 0 M V30 31 H -5.627065 1.936705 -0.098814 0 M V30 32 H -2.975048 1.132726 -0.627710 0 M V30 33 H -3.534964 1.484608 0.997727 0 M V30 34 H 0.566324 1.260516 -0.791844 0 M V30 35 H 3.053843 2.166630 -0.244118 0 M V30 36 H 6.005246 0.182503 -2.836434 0 M V30 37 H 7.000738 2.206548 -1.203336 0 M V30 38 H 3.784653 -1.222302 1.824646 0 M V30 39 H 1.437614 -1.976242 1.745514 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 10 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 23 M V30 7 1 4 24 M V30 8 1 5 6 M V30 9 1 5 9 M V30 10 1 5 25 M V30 11 1 6 7 M V30 12 1 6 26 M V30 13 1 6 27 M V30 14 1 7 8 M V30 15 1 7 28 M V30 16 1 7 29 M V30 17 1 8 9 M V30 18 1 8 30 M V30 19 1 8 31 M V30 20 1 9 32 M V30 21 1 9 33 M V30 22 1 10 11 M V30 23 1 10 22 M V30 24 1 11 12 M V30 25 1 11 34 M V30 26 1 12 13 M V30 27 1 12 35 M V30 28 1 13 14 M V30 29 1 13 21 M V30 30 1 14 15 M V30 31 1 14 16 M V30 32 1 14 17 M V30 33 1 17 18 M V30 34 1 17 19 M V30 35 1 17 20 M V30 36 1 19 36 M V30 37 1 20 37 M V30 38 1 21 22 M V30 39 1 21 38 M V30 40 1 22 39 M V30 END BOND M V30 END CTAB M END [\V3000]

fde0c0f1a0beae784d74cbdd4c76fcd3ba39e107d192749a5e5e2c996372a5ac

[H]C1C([H])C(C(O)NC([H])([H])C2([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])C([H])C([H])C1C(F)F.[H]OP(O)O[H]

[XYZ] 39 P1 H17 C14 N1 O4 F2 O -0.928 -1.966 1.483 C -0.417 -1.187 0.639 N -0.942 -0.845 -0.523 C -2.241 -1.481 -0.625 C -3.358 -0.523 0.062 C -4.791 -0.989 -0.475 C -5.456 0.327 -0.840 C -4.381 1.257 -1.335 C -3.129 0.894 -0.452 C 0.968 -0.657 0.903 C 1.238 0.555 0.263 C 2.510 1.053 0.371 C 3.527 0.407 1.095 C 4.881 0.886 0.860 F 5.664 0.361 1.860 F 5.077 2.211 1.010 P 5.706 0.378 -0.904 O 6.734 -0.675 -0.703 O 4.646 0.135 -2.125 O 6.393 1.621 -1.576 C 3.301 -0.788 1.714 C 2.010 -1.197 1.666 H -2.486 -1.394 -1.672 H -2.269 -2.436 -0.218 H -3.152 -0.588 1.103 H -4.691 -1.708 -1.271 H -5.247 -1.390 0.328 H -5.982 0.808 0.005 H -6.181 0.061 -1.589 H -4.148 1.031 -2.378 H -4.771 2.312 -1.344 H -2.191 0.947 -0.934 H -3.175 1.566 0.397 H 0.381 0.908 -0.362 H 2.824 1.933 -0.031 H 4.105 -0.676 -1.999 H 5.980 2.479 -1.552 H 4.069 -1.352 2.287 H 1.841 -2.098 2.228[\XYZ]

[V2000] ChemNLP 3D 39 39 0 0 0 0 0 0 0 0999 V2000 -0.9281 -1.9659 1.4831 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.4168 -1.1873 0.6395 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.9423 -0.8447 -0.5233 N 0 0 0 0 0 2 0 0 0 0 0 0 -2.2405 -1.4807 -0.6248 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3582 -0.5230 0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7910 -0.9885 -0.4751 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4562 0.3265 -0.8403 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3814 1.2569 -1.3354 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1286 0.8938 -0.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9682 -0.6566 0.9032 C 0 0 0 0 0 3 0 0 0 0 0 0 1.2381 0.5554 0.2629 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5102 1.0533 0.3710 C 0 0 0 0 0 3 0 0 0 0 0 0 3.5270 0.4069 1.0954 C 0 0 0 0 0 3 0 0 0 0 0 0 4.8814 0.8858 0.8597 C 0 0 0 0 0 3 0 0 0 0 0 0 5.6638 0.3607 1.8595 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0766 2.2111 1.0096 F 0 0 0 0 0 0 0 0 0 0 0 0 5.7057 0.3778 -0.9036 P 0 0 0 0 0 0 0 0 0 0 0 0 6.7341 -0.6748 -0.7025 O 0 0 0 0 0 1 0 0 0 0 0 0 4.6459 0.1354 -2.1251 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3935 1.6214 -1.5762 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3010 -0.7880 1.7139 C 0 0 0 0 0 3 0 0 0 0 0 0 2.0100 -1.1966 1.6662 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.4862 -1.3936 -1.6715 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2689 -2.4360 -0.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1517 -0.5884 1.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6906 -1.7083 -1.2705 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2467 -1.3905 0.3278 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9825 0.8080 0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1813 0.0614 -1.5894 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1481 1.0311 -2.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7712 2.3124 -1.3436 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1913 0.9471 -0.9338 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1754 1.5658 0.3973 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3810 0.9082 -0.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8244 1.9332 -0.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1050 -0.6761 -1.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9804 2.4790 -1.5521 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0691 -1.3525 2.2873 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8411 -2.0979 2.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 1 0 4 23 1 0 4 24 1 0 5 6 1 0 5 9 1 0 5 25 1 0 6 7 1 0 6 26 1 0 6 27 1 0 7 8 1 0 7 28 1 0 7 29 1 0 8 9 1 0 8 30 1 0 8 31 1 0 9 32 1 0 9 33 1 0 10 11 1 0 10 22 1 0 11 12 1 0 11 34 1 0 12 13 1 0 12 35 1 0 13 14 1 0 13 21 1 0 14 15 1 0 14 16 1 0 17 18 1 0 17 19 1 0 17 20 1 0 19 36 1 0 20 37 1 0 21 22 1 0 21 38 1 0 22 39 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 39 39 0 0 0 M V30 BEGIN ATOM M V30 1 O -0.928141 -1.965946 1.483102 0 VAL=1 M V30 2 C -0.416819 -1.187313 0.639462 0 VAL=3 M V30 3 N -0.942272 -0.844735 -0.523298 0 VAL=2 M V30 4 C -2.240541 -1.480727 -0.624785 0 M V30 5 C -3.358161 -0.523003 0.062353 0 M V30 6 C -4.791011 -0.988544 -0.475130 0 M V30 7 C -5.456156 0.326538 -0.840342 0 M V30 8 C -4.381359 1.256920 -1.335351 0 M V30 9 C -3.128615 0.893776 -0.452029 0 M V30 10 C 0.968154 -0.656590 0.903215 0 VAL=3 M V30 11 C 1.238117 0.555398 0.262942 0 VAL=3 M V30 12 C 2.510241 1.053259 0.370992 0 VAL=3 M V30 13 C 3.527041 0.406894 1.095441 0 VAL=3 M V30 14 C 4.881405 0.885824 0.859747 0 VAL=3 M V30 15 F 5.663822 0.360657 1.859550 0 M V30 16 F 5.076649 2.211131 1.009570 0 M V30 17 P 5.705749 0.377834 -0.903602 0 M V30 18 O 6.734106 -0.674795 -0.702547 0 VAL=1 M V30 19 O 4.645870 0.135366 -2.125066 0 M V30 20 O 6.393467 1.621412 -1.576153 0 M V30 21 C 3.300992 -0.788047 1.713911 0 VAL=3 M V30 22 C 2.009969 -1.196594 1.666221 0 VAL=3 M V30 23 H -2.486216 -1.393617 -1.671504 0 M V30 24 H -2.268869 -2.436009 -0.217666 0 M V30 25 H -3.151719 -0.588363 1.102702 0 M V30 26 H -4.690609 -1.708264 -1.270540 0 M V30 27 H -5.246698 -1.390473 0.327791 0 M V30 28 H -5.982487 0.807987 0.005418 0 M V30 29 H -6.181338 0.061422 -1.589438 0 M V30 30 H -4.148097 1.031112 -2.377907 0 M V30 31 H -4.771180 2.312377 -1.343620 0 M V30 32 H -2.191333 0.947121 -0.933782 0 M V30 33 H -3.175409 1.565796 0.397263 0 M V30 34 H 0.381020 0.908220 -0.361518 0 M V30 35 H 2.824431 1.933164 -0.031218 0 M V30 36 H 4.105017 -0.676114 -1.998960 0 M V30 37 H 5.980446 2.479037 -1.552071 0 M V30 38 H 4.069072 -1.352469 2.287323 0 M V30 39 H 1.841128 -2.097928 2.227734 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 10 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 23 M V30 7 1 4 24 M V30 8 1 5 6 M V30 9 1 5 9 M V30 10 1 5 25 M V30 11 1 6 7 M V30 12 1 6 26 M V30 13 1 6 27 M V30 14 1 7 8 M V30 15 1 7 28 M V30 16 1 7 29 M V30 17 1 8 9 M V30 18 1 8 30 M V30 19 1 8 31 M V30 20 1 9 32 M V30 21 1 9 33 M V30 22 1 10 11 M V30 23 1 10 22 M V30 24 1 11 12 M V30 25 1 11 34 M V30 26 1 12 13 M V30 27 1 12 35 M V30 28 1 13 14 M V30 29 1 13 21 M V30 30 1 14 15 M V30 31 1 14 16 M V30 32 1 17 18 M V30 33 1 17 19 M V30 34 1 17 20 M V30 35 1 19 36 M V30 36 1 20 37 M V30 37 1 21 22 M V30 38 1 21 38 M V30 39 1 22 39 M V30 END BOND M V30 END CTAB M END [\V3000]

6c18188f36e4fbd3a50f97cbf314b9cf18b93be15bbaa10caca9cbd9ed45276f

[H].[H]C1C([H])C(C(O)NC([H])C2([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])C([H])C([H])C1C(F)F.[H]OP(O)O[H]

[XYZ] 39 P1 H17 C14 N1 O4 F2 O -0.793 -1.983 0.999 C -0.545 -0.933 0.360 N -1.163 -0.340 -0.651 C -2.434 -0.860 -1.017 C -3.507 -0.858 0.176 C -4.921 -1.414 -0.018 C -5.694 -0.341 -0.807 C -4.922 1.028 -0.543 C -3.708 0.623 0.441 C 0.808 -0.259 0.649 C 1.174 0.892 0.063 C 2.463 1.445 -0.032 C 3.489 0.659 0.549 C 4.884 1.078 0.647 F 5.613 0.958 1.871 F 5.092 2.358 0.397 P 6.117 0.069 -0.560 O 6.718 -1.274 -0.323 O 5.171 -0.115 -2.046 O 7.270 1.125 -0.877 C 3.150 -0.538 1.221 C 1.835 -0.983 1.252 H -2.898 -0.281 -1.766 H -2.318 -1.882 -1.622 H -3.070 -1.495 0.932 H -4.973 -2.398 -0.446 H -5.323 -1.532 1.026 H -6.756 -0.279 -0.525 H -5.772 -0.533 -1.892 H -4.459 1.525 -1.387 H -5.442 1.844 -0.035 H -2.872 1.351 0.382 H -4.188 0.664 1.437 H 0.470 1.510 -0.631 H 2.850 2.380 -0.419 H 4.855 -1.011 -2.344 H 7.157 1.990 -0.504 H 3.910 -1.111 1.761 H 1.551 -1.968 1.683[\XYZ]

[V2000] ChemNLP 3D 39 38 0 0 0 0 0 0 0 0999 V2000 -0.7929 -1.9831 0.9985 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.5448 -0.9329 0.3604 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.1626 -0.3396 -0.6510 N 0 0 0 0 0 2 0 0 0 0 0 0 -2.4342 -0.8604 -1.0170 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.5069 -0.8577 0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9209 -1.4136 -0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6938 -0.3407 -0.8071 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9217 1.0277 -0.5426 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7080 0.6231 0.4408 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8082 -0.2588 0.6486 C 0 0 0 0 0 3 0 0 0 0 0 0 1.1742 0.8922 0.0633 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4631 1.4454 -0.0323 C 0 0 0 0 0 3 0 0 0 0 0 0 3.4892 0.6593 0.5488 C 0 0 0 0 0 3 0 0 0 0 0 0 4.8837 1.0778 0.6468 C 0 0 0 0 0 3 0 0 0 0 0 0 5.6134 0.9584 1.8709 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0919 2.3576 0.3973 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1172 0.0693 -0.5598 P 0 0 0 0 0 0 0 0 0 0 0 0 6.7178 -1.2742 -0.3232 O 0 0 0 0 0 1 0 0 0 0 0 0 5.1708 -0.1154 -2.0464 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2697 1.1248 -0.8768 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1499 -0.5376 1.2209 C 0 0 0 0 0 3 0 0 0 0 0 0 1.8354 -0.9831 1.2524 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.8984 -0.2807 -1.7659 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3181 -1.8816 -1.6221 H 0 0 0 0 0 15 0 0 0 0 0 0 -3.0700 -1.4955 0.9319 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9725 -2.3976 -0.4462 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3228 -1.5317 1.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7564 -0.2788 -0.5251 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7716 -0.5333 -1.8917 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4590 1.5246 -1.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4419 1.8440 -0.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8721 1.3514 0.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1882 0.6641 1.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4705 1.5095 -0.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8504 2.3804 -0.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8548 -1.0109 -2.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1566 1.9898 -0.5041 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9103 -1.1108 1.7608 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5512 -1.9681 1.6834 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 1 0 4 23 1 0 5 6 1 0 5 9 1 0 5 25 1 0 6 7 1 0 6 26 1 0 6 27 1 0 7 8 1 0 7 28 1 0 7 29 1 0 8 9 1 0 8 30 1 0 8 31 1 0 9 32 1 0 9 33 1 0 10 11 1 0 10 22 1 0 11 12 1 0 11 34 1 0 12 13 1 0 12 35 1 0 13 14 1 0 13 21 1 0 14 15 1 0 14 16 1 0 17 18 1 0 17 19 1 0 17 20 1 0 19 36 1 0 20 37 1 0 21 22 1 0 21 38 1 0 22 39 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 39 38 0 0 0 M V30 BEGIN ATOM M V30 1 O -0.792919 -1.983115 0.998505 0 VAL=1 M V30 2 C -0.544812 -0.932948 0.360354 0 VAL=3 M V30 3 N -1.162630 -0.339587 -0.650993 0 VAL=2 M V30 4 C -2.434224 -0.860415 -1.017026 0 VAL=3 M V30 5 C -3.506869 -0.857682 0.175571 0 M V30 6 C -4.920897 -1.413576 -0.017727 0 M V30 7 C -5.693772 -0.340717 -0.807064 0 M V30 8 C -4.921719 1.027700 -0.542584 0 M V30 9 C -3.707970 0.623110 0.440799 0 M V30 10 C 0.808175 -0.258811 0.648628 0 VAL=3 M V30 11 C 1.174173 0.892210 0.063256 0 VAL=3 M V30 12 C 2.463065 1.445437 -0.032257 0 VAL=3 M V30 13 C 3.489160 0.659338 0.548796 0 VAL=3 M V30 14 C 4.883704 1.077767 0.646845 0 VAL=3 M V30 15 F 5.613364 0.958379 1.870939 0 M V30 16 F 5.091889 2.357576 0.397339 0 M V30 17 P 6.117165 0.069348 -0.559799 0 M V30 18 O 6.717838 -1.274186 -0.323202 0 VAL=1 M V30 19 O 5.170753 -0.115448 -2.046430 0 M V30 20 O 7.269721 1.124848 -0.876841 0 M V30 21 C 3.149900 -0.537641 1.220909 0 VAL=3 M V30 22 C 1.835444 -0.983147 1.252399 0 VAL=3 M V30 23 H -2.898433 -0.280692 -1.765869 0 M V30 24 H -2.318059 -1.881589 -1.622086 0 VAL=-1 M V30 25 H -3.070024 -1.495499 0.931891 0 M V30 26 H -4.972549 -2.397563 -0.446189 0 M V30 27 H -5.322840 -1.531659 1.025971 0 M V30 28 H -6.756365 -0.278754 -0.525095 0 M V30 29 H -5.771642 -0.533306 -1.891672 0 M V30 30 H -4.458988 1.524649 -1.387031 0 M V30 31 H -5.441897 1.843972 -0.034744 0 M V30 32 H -2.872071 1.351419 0.381613 0 M V30 33 H -4.188216 0.664087 1.436658 0 M V30 34 H 0.470455 1.509539 -0.630894 0 M V30 35 H 2.850447 2.380424 -0.418897 0 M V30 36 H 4.854794 -1.010878 -2.344154 0 M V30 37 H 7.156631 1.989841 -0.504051 0 M V30 38 H 3.910310 -1.110788 1.760811 0 M V30 39 H 1.551245 -1.968148 1.683429 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 10 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 23 M V30 7 1 5 6 M V30 8 1 5 9 M V30 9 1 5 25 M V30 10 1 6 7 M V30 11 1 6 26 M V30 12 1 6 27 M V30 13 1 7 8 M V30 14 1 7 28 M V30 15 1 7 29 M V30 16 1 8 9 M V30 17 1 8 30 M V30 18 1 8 31 M V30 19 1 9 32 M V30 20 1 9 33 M V30 21 1 10 11 M V30 22 1 10 22 M V30 23 1 11 12 M V30 24 1 11 34 M V30 25 1 12 13 M V30 26 1 12 35 M V30 27 1 13 14 M V30 28 1 13 21 M V30 29 1 14 15 M V30 30 1 14 16 M V30 31 1 17 18 M V30 32 1 17 19 M V30 33 1 17 20 M V30 34 1 19 36 M V30 35 1 20 37 M V30 36 1 21 22 M V30 37 1 21 38 M V30 38 1 22 39 M V30 END BOND M V30 END CTAB M END [\V3000]

0720bd2f88fd7c80b91fbae64dd34eca525c12259e6674cf6bfe70b6426a02e5

[H]OP(O)(O[H])C(F)(F)C1C([H])C([H])C(C(O)NC([H])([H])C2([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])C([H])C1[H]

[XYZ] 39 P1 H17 C14 N1 O4 F2 O -0.863 -1.923 1.194 C -0.457 -1.133 0.317 N -1.076 -0.697 -0.770 C -2.405 -1.279 -0.850 C -3.373 -0.742 0.202 C -4.823 -1.223 -0.034 C -5.623 0.042 -0.479 C -4.596 1.163 -0.711 C -3.371 0.792 0.157 C 0.940 -0.521 0.451 C 1.352 0.499 -0.406 C 2.619 1.013 -0.285 C 3.498 0.508 0.674 C 4.927 0.993 0.743 F 5.507 0.722 1.956 F 4.984 2.363 0.526 P 5.911 0.251 -0.636 O 6.288 -1.160 -0.384 O 5.076 0.534 -2.020 O 7.235 1.164 -0.856 C 3.121 -0.535 1.507 C 1.783 -0.973 1.437 H -2.875 -1.121 -1.870 H -2.395 -2.389 -0.689 H -3.054 -1.154 1.171 H -4.812 -1.983 -0.823 H -5.245 -1.655 0.844 H -6.375 0.350 0.272 H -6.249 -0.234 -1.377 H -4.265 1.208 -1.740 H -4.983 2.152 -0.447 H -2.447 1.158 -0.304 H -3.481 1.228 1.184 H 0.669 0.881 -1.131 H 2.957 1.822 -0.935 H 4.047 0.194 -2.155 H 7.106 2.087 -1.135 H 3.803 -0.848 2.316 H 1.426 -1.712 2.147[\XYZ]

[V2000] ChemNLP 3D 39 40 0 0 0 0 0 0 0 0999 V2000 -0.8635 -1.9232 1.1939 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.4573 -1.1326 0.3171 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.0764 -0.6975 -0.7704 N 0 0 0 0 0 2 0 0 0 0 0 0 -2.4051 -1.2786 -0.8499 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3728 -0.7422 0.2018 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8234 -1.2225 -0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6233 0.0423 -0.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5961 1.1626 -0.7107 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3709 0.7921 0.1573 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9398 -0.5209 0.4511 C 0 0 0 0 0 3 0 0 0 0 0 0 1.3521 0.4986 -0.4065 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6186 1.0128 -0.2847 C 0 0 0 0 0 3 0 0 0 0 0 0 3.4979 0.5077 0.6737 C 0 0 0 0 0 3 0 0 0 0 0 0 4.9268 0.9933 0.7428 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5065 0.7223 1.9563 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9840 2.3632 0.5260 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9111 0.2507 -0.6359 P 0 0 0 0 0 4 0 0 0 0 0 0 6.2883 -1.1599 -0.3839 O 0 0 0 0 0 1 0 0 0 0 0 0 5.0756 0.5340 -2.0200 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2346 1.1637 -0.8561 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1211 -0.5349 1.5069 C 0 0 0 0 0 3 0 0 0 0 0 0 1.7834 -0.9733 1.4368 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.8754 -1.1208 -1.8704 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3948 -2.3893 -0.6886 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0537 -1.1542 1.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8116 -1.9831 -0.8232 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2446 -1.6547 0.8438 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3747 0.3503 0.2723 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2489 -0.2340 -1.3769 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2647 1.2075 -1.7403 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9830 2.1524 -0.4468 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4469 1.1583 -0.3043 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4808 1.2278 1.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6690 0.8813 -1.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9568 1.8219 -0.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0470 0.1935 -2.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1064 2.0870 -1.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8034 -0.8478 2.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.7118 2.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 1 0 4 23 1 0 4 24 1 0 5 6 1 0 5 9 1 0 5 25 1 0 6 7 1 0 6 26 1 0 6 27 1 0 7 8 1 0 7 28 1 0 7 29 1 0 8 9 1 0 8 30 1 0 8 31 1 0 9 32 1 0 9 33 1 0 10 11 1 0 10 22 1 0 11 12 1 0 11 34 1 0 12 13 1 0 12 35 1 0 13 14 1 0 13 21 1 0 14 15 1 0 14 16 1 0 14 17 1 0 17 18 1 0 17 19 1 0 17 20 1 0 19 36 1 0 20 37 1 0 21 22 1 0 21 38 1 0 22 39 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 39 40 0 0 0 M V30 BEGIN ATOM M V30 1 O -0.863483 -1.923221 1.193900 0 VAL=1 M V30 2 C -0.457335 -1.132580 0.317085 0 VAL=3 M V30 3 N -1.076403 -0.697496 -0.770392 0 VAL=2 M V30 4 C -2.405109 -1.278625 -0.849947 0 M V30 5 C -3.372805 -0.742236 0.201810 0 M V30 6 C -4.823414 -1.222522 -0.034200 0 M V30 7 C -5.623329 0.042300 -0.479380 0 M V30 8 C -4.596148 1.162554 -0.710731 0 M V30 9 C -3.370924 0.792063 0.157338 0 M V30 10 C 0.939796 -0.520858 0.451109 0 VAL=3 M V30 11 C 1.352100 0.498643 -0.406450 0 VAL=3 M V30 12 C 2.618623 1.012795 -0.284664 0 VAL=3 M V30 13 C 3.497924 0.507725 0.673716 0 VAL=3 M V30 14 C 4.926771 0.993349 0.742793 0 M V30 15 F 5.506545 0.722275 1.956350 0 M V30 16 F 4.984042 2.363207 0.526007 0 M V30 17 P 5.911065 0.250718 -0.635858 0 VAL=4 M V30 18 O 6.288340 -1.159861 -0.383862 0 VAL=1 M V30 19 O 5.075623 0.534029 -2.019962 0 M V30 20 O 7.234590 1.163693 -0.856058 0 M V30 21 C 3.121095 -0.534941 1.506924 0 VAL=3 M V30 22 C 1.783362 -0.973277 1.436826 0 VAL=3 M V30 23 H -2.875423 -1.120813 -1.870350 0 M V30 24 H -2.394773 -2.389284 -0.688637 0 M V30 25 H -3.053730 -1.154240 1.171035 0 M V30 26 H -4.811560 -1.983136 -0.823169 0 M V30 27 H -5.244635 -1.654662 0.843784 0 M V30 28 H -6.374736 0.350300 0.272339 0 M V30 29 H -6.248939 -0.234007 -1.376889 0 M V30 30 H -4.264727 1.207539 -1.740255 0 M V30 31 H -4.982999 2.152353 -0.446768 0 M V30 32 H -2.446881 1.158326 -0.304293 0 M V30 33 H -3.480771 1.227766 1.183626 0 M V30 34 H 0.669030 0.881283 -1.130690 0 M V30 35 H 2.956792 1.821865 -0.935231 0 M V30 36 H 4.046994 0.193529 -2.155176 0 M V30 37 H 7.106424 2.086956 -1.134699 0 M V30 38 H 3.803411 -0.847780 2.316478 0 M V30 39 H 1.426458 -1.711768 2.146930 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 10 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 23 M V30 7 1 4 24 M V30 8 1 5 6 M V30 9 1 5 9 M V30 10 1 5 25 M V30 11 1 6 7 M V30 12 1 6 26 M V30 13 1 6 27 M V30 14 1 7 8 M V30 15 1 7 28 M V30 16 1 7 29 M V30 17 1 8 9 M V30 18 1 8 30 M V30 19 1 8 31 M V30 20 1 9 32 M V30 21 1 9 33 M V30 22 1 10 11 M V30 23 1 10 22 M V30 24 1 11 12 M V30 25 1 11 34 M V30 26 1 12 13 M V30 27 1 12 35 M V30 28 1 13 14 M V30 29 1 13 21 M V30 30 1 14 15 M V30 31 1 14 16 M V30 32 1 14 17 M V30 33 1 17 18 M V30 34 1 17 19 M V30 35 1 17 20 M V30 36 1 19 36 M V30 37 1 20 37 M V30 38 1 21 22 M V30 39 1 21 38 M V30 40 1 22 39 M V30 END BOND M V30 END CTAB M END [\V3000]

3cd278c99c4c0bff67398ed0b876d012b4cd96423059d341efaace7be54d18e9

[H].[H].[H].[H]C1C([H])C(C(O)NC([H])C2([H])C([H])C([H])([H])C([H])([H])C2[H])C([H])C([H])C1C(F)F.[H]OP(O)O[H]

[XYZ] 39 P1 H17 C14 N1 O4 F2 O -0.837 -2.140 1.388 C -0.535 -1.369 0.475 N -1.201 -0.921 -0.586 C -2.629 -1.395 -0.561 C -3.523 -0.451 0.340 C -5.081 -0.936 0.279 C -5.897 0.219 -0.532 C -4.835 1.225 -1.079 C -3.617 1.125 -0.098 C 0.822 -0.761 0.551 C 1.233 0.262 -0.336 C 2.522 0.785 -0.299 C 3.416 0.282 0.622 C 4.826 0.840 0.614 F 5.562 0.673 1.761 F 4.788 2.194 0.292 P 6.220 0.378 -0.676 O 6.620 -1.054 -0.631 O 5.913 0.977 -2.357 O 7.364 1.543 -0.123 C 3.022 -0.685 1.502 C 1.770 -1.289 1.391 H -2.941 -1.384 -1.713 H -2.778 -2.450 -0.197 H -3.179 -0.644 1.386 H -5.146 -2.053 -0.182 H -5.415 -1.133 1.339 H -6.525 0.779 0.243 H -6.563 -0.196 -1.416 H -4.498 0.948 -2.160 H -5.316 2.273 -1.078 H -2.698 1.491 -0.602 H -3.857 1.839 0.838 H 0.685 0.545 -1.203 H 2.772 1.507 -1.077 H 5.614 0.200 -3.096 H 7.197 2.514 -0.248 H 3.764 -1.053 2.137 H 1.548 -2.209 1.984[\XYZ]

[V2000] ChemNLP 3D 39 36 0 0 0 0 0 0 0 0999 V2000 -0.8368 -2.1397 1.3877 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.5347 -1.3688 0.4751 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.2009 -0.9207 -0.5864 N 0 0 0 0 0 2 0 0 0 0 0 0 -2.6294 -1.3954 -0.5614 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.5227 -0.4514 0.3399 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0808 -0.9365 0.2791 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.8973 0.2186 -0.5322 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8351 1.2246 -1.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6172 1.1252 -0.0979 C 0 0 0 0 0 3 0 0 0 0 0 0 0.8221 -0.7613 0.5507 C 0 0 0 0 0 3 0 0 0 0 0 0 1.2328 0.2624 -0.3357 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5220 0.7851 -0.2994 C 0 0 0 0 0 3 0 0 0 0 0 0 3.4161 0.2821 0.6217 C 0 0 0 0 0 3 0 0 0 0 0 0 4.8264 0.8400 0.6143 C 0 0 0 0 0 3 0 0 0 0 0 0 5.5622 0.6733 1.7606 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7881 2.1938 0.2924 F 0 0 0 0 0 0 0 0 0 0 0 0 6.2197 0.3781 -0.6763 P 0 0 0 0 0 0 0 0 0 0 0 0 6.6199 -1.0541 -0.6315 O 0 0 0 0 0 1 0 0 0 0 0 0 5.9129 0.9768 -2.3572 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3642 1.5430 -0.1231 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0221 -0.6846 1.5019 C 0 0 0 0 0 3 0 0 0 0 0 0 1.7702 -1.2889 1.3906 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.9415 -1.3844 -1.7132 H 0 0 0 0 0 15 0 0 0 0 0 0 -2.7775 -2.4499 -0.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1787 -0.6442 1.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1461 -2.0534 -0.1815 H 0 0 0 0 0 15 0 0 0 0 0 0 -5.4155 -1.1331 1.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5255 0.7794 0.2433 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5631 -0.1957 -1.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4975 0.9475 -2.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3160 2.2728 -1.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6981 1.4914 -0.6019 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8571 1.8387 0.8378 H 0 0 0 0 0 15 0 0 0 0 0 0 0.6850 0.5452 -1.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7723 1.5065 -1.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6142 0.2004 -3.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1966 2.5142 -0.2478 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7637 -1.0533 2.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5485 -2.2090 1.9838 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 1 0 4 24 1 0 5 6 1 0 5 9 1 0 5 25 1 0 6 7 1 0 6 27 1 0 7 8 1 0 7 28 1 0 7 29 1 0 8 9 1 0 8 30 1 0 8 31 1 0 9 32 1 0 10 11 1 0 10 22 1 0 11 12 1 0 11 34 1 0 12 13 1 0 12 35 1 0 13 14 1 0 13 21 1 0 14 15 1 0 14 16 1 0 17 18 1 0 17 19 1 0 17 20 1 0 19 36 1 0 20 37 1 0 21 22 1 0 21 38 1 0 22 39 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 39 36 0 0 0 M V30 BEGIN ATOM M V30 1 O -0.836767 -2.139694 1.387685 0 VAL=1 M V30 2 C -0.534713 -1.368829 0.475052 0 VAL=3 M V30 3 N -1.200931 -0.920734 -0.586418 0 VAL=2 M V30 4 C -2.629442 -1.395363 -0.561408 0 VAL=3 M V30 5 C -3.522747 -0.451383 0.339866 0 M V30 6 C -5.080758 -0.936462 0.279081 0 VAL=3 M V30 7 C -5.897336 0.218592 -0.532237 0 M V30 8 C -4.835054 1.224640 -1.079398 0 M V30 9 C -3.617185 1.125176 -0.097873 0 VAL=3 M V30 10 C 0.822078 -0.761316 0.550695 0 VAL=3 M V30 11 C 1.232788 0.262446 -0.335746 0 VAL=3 M V30 12 C 2.522009 0.785145 -0.299440 0 VAL=3 M V30 13 C 3.416078 0.282127 0.621661 0 VAL=3 M V30 14 C 4.826428 0.839959 0.614282 0 VAL=3 M V30 15 F 5.562234 0.673318 1.760642 0 M V30 16 F 4.788071 2.193782 0.292390 0 M V30 17 P 6.219706 0.378088 -0.676285 0 M V30 18 O 6.619924 -1.054100 -0.631494 0 VAL=1 M V30 19 O 5.912893 0.976756 -2.357249 0 M V30 20 O 7.364177 1.542970 -0.123075 0 M V30 21 C 3.022108 -0.684629 1.501924 0 VAL=3 M V30 22 C 1.770160 -1.288924 1.390559 0 VAL=3 M V30 23 H -2.941451 -1.384380 -1.713209 0 VAL=-1 M V30 24 H -2.777540 -2.449881 -0.197269 0 M V30 25 H -3.178747 -0.644193 1.385977 0 M V30 26 H -5.146057 -2.053376 -0.181519 0 VAL=-1 M V30 27 H -5.415456 -1.133078 1.338959 0 M V30 28 H -6.525498 0.779429 0.243273 0 M V30 29 H -6.563096 -0.195673 -1.416019 0 M V30 30 H -4.497531 0.947535 -2.159978 0 M V30 31 H -5.315984 2.272822 -1.078385 0 M V30 32 H -2.698053 1.491447 -0.601902 0 M V30 33 H -3.857087 1.838659 0.837802 0 VAL=-1 M V30 34 H 0.685035 0.545219 -1.202820 0 M V30 35 H 2.772257 1.506508 -1.077488 0 M V30 36 H 5.614176 0.200423 -3.095908 0 M V30 37 H 7.196626 2.514170 -0.247796 0 M V30 38 H 3.763686 -1.053268 2.136910 0 M V30 39 H 1.548464 -2.209021 1.983769 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 10 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 24 M V30 7 1 5 6 M V30 8 1 5 9 M V30 9 1 5 25 M V30 10 1 6 7 M V30 11 1 6 27 M V30 12 1 7 8 M V30 13 1 7 28 M V30 14 1 7 29 M V30 15 1 8 9 M V30 16 1 8 30 M V30 17 1 8 31 M V30 18 1 9 32 M V30 19 1 10 11 M V30 20 1 10 22 M V30 21 1 11 12 M V30 22 1 11 34 M V30 23 1 12 13 M V30 24 1 12 35 M V30 25 1 13 14 M V30 26 1 13 21 M V30 27 1 14 15 M V30 28 1 14 16 M V30 29 1 17 18 M V30 30 1 17 19 M V30 31 1 17 20 M V30 32 1 19 36 M V30 33 1 20 37 M V30 34 1 21 22 M V30 35 1 21 38 M V30 36 1 22 39 M V30 END BOND M V30 END CTAB M END [\V3000]

e1a90c0ae2574e3d50e5b8531752c3e881ae30dd6bfba6384a20af0e1b34eda1

[H]C1C([H])C(C(O)NC([H])([H])C2([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])C([H])C([H])C1C(F)F.[H]OP(O)O[H]

[XYZ] 39 P1 H17 C14 N1 O4 F2 O -0.705 -2.110 0.981 C -0.395 -1.171 0.228 N -1.106 -0.548 -0.721 C -2.402 -1.193 -0.986 C -3.408 -0.795 0.111 C -4.875 -1.238 -0.292 C -5.711 0.134 -0.217 C -4.621 1.167 -0.550 C -3.479 0.722 0.339 C 0.931 -0.516 0.398 C 1.358 0.547 -0.404 C 2.616 1.122 -0.221 C 3.481 0.612 0.736 C 4.892 1.095 0.748 F 5.479 0.977 1.968 F 5.036 2.400 0.317 P 5.931 0.138 -0.557 O 6.435 -1.182 -0.191 O 5.059 0.250 -1.910 O 7.112 1.161 -0.971 C 3.126 -0.525 1.526 C 1.827 -1.023 1.354 H -2.770 -0.777 -1.957 H -2.337 -2.278 -1.025 H -3.092 -1.262 1.068 H -4.821 -1.728 -1.305 H -5.275 -2.038 0.450 H -6.116 0.285 0.850 H -6.643 0.152 -0.904 H -4.324 1.162 -1.603 H -4.996 2.183 -0.235 H -2.526 1.208 0.104 H -3.723 0.967 1.384 H 0.662 0.948 -1.158 H 2.975 1.900 -0.881 H 4.243 -0.305 -2.075 H 7.037 2.111 -1.164 H 3.782 -0.916 2.270 H 1.442 -1.838 1.957[\XYZ]

[V2000] ChemNLP 3D 39 39 0 0 0 0 0 0 0 0999 V2000 -0.7046 -2.1101 0.9808 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.3949 -1.1705 0.2278 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.1057 -0.5479 -0.7213 N 0 0 0 0 0 2 0 0 0 0 0 0 -2.4017 -1.1930 -0.9862 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4083 -0.7955 0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8747 -1.2375 -0.2919 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7106 0.1343 -0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6212 1.1674 -0.5497 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4787 0.7220 0.3394 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9305 -0.5164 0.3975 C 0 0 0 0 0 3 0 0 0 0 0 0 1.3582 0.5468 -0.4036 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6163 1.1218 -0.2210 C 0 0 0 0 0 3 0 0 0 0 0 0 3.4809 0.6120 0.7363 C 0 0 0 0 0 3 0 0 0 0 0 0 4.8917 1.0954 0.7481 C 0 0 0 0 0 3 0 0 0 0 0 0 5.4787 0.9774 1.9676 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0359 2.3995 0.3167 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9306 0.1381 -0.5574 P 0 0 0 0 0 0 0 0 0 0 0 0 6.4345 -1.1821 -0.1910 O 0 0 0 0 0 1 0 0 0 0 0 0 5.0592 0.2496 -1.9098 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1123 1.1612 -0.9708 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1261 -0.5255 1.5263 C 0 0 0 0 0 3 0 0 0 0 0 0 1.8271 -1.0233 1.3543 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.7702 -0.7769 -1.9567 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3370 -2.2784 -1.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0923 -1.2623 1.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8212 -1.7278 -1.3052 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2748 -2.0380 0.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1164 0.2846 0.8503 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6431 0.1516 -0.9041 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3242 1.1623 -1.6031 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9955 2.1829 -0.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5262 1.2085 0.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7226 0.9667 1.3838 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6619 0.9478 -1.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9746 1.8998 -0.8808 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2433 -0.3054 -2.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0370 2.1107 -1.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7817 -0.9162 2.2703 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4425 -1.8376 1.9573 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 1 0 4 23 1 0 4 24 1 0 5 6 1 0 5 9 1 0 5 25 1 0 6 7 1 0 6 26 1 0 6 27 1 0 7 8 1 0 7 28 1 0 7 29 1 0 8 9 1 0 8 30 1 0 8 31 1 0 9 32 1 0 9 33 1 0 10 11 1 0 10 22 1 0 11 12 1 0 11 34 1 0 12 13 1 0 12 35 1 0 13 14 1 0 13 21 1 0 14 15 1 0 14 16 1 0 17 18 1 0 17 19 1 0 17 20 1 0 19 36 1 0 20 37 1 0 21 22 1 0 21 38 1 0 22 39 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 39 39 0 0 0 M V30 BEGIN ATOM M V30 1 O -0.704603 -2.110139 0.980846 0 VAL=1 M V30 2 C -0.394855 -1.170549 0.227766 0 VAL=3 M V30 3 N -1.105659 -0.547894 -0.721326 0 VAL=2 M V30 4 C -2.401664 -1.192966 -0.986236 0 M V30 5 C -3.408270 -0.795489 0.111079 0 M V30 6 C -4.874669 -1.237544 -0.291869 0 M V30 7 C -5.710564 0.134322 -0.216999 0 M V30 8 C -4.621236 1.167369 -0.549722 0 M V30 9 C -3.478735 0.721960 0.339376 0 M V30 10 C 0.930517 -0.516410 0.397548 0 VAL=3 M V30 11 C 1.358242 0.546825 -0.403645 0 VAL=3 M V30 12 C 2.616254 1.121797 -0.220998 0 VAL=3 M V30 13 C 3.480870 0.611989 0.736311 0 VAL=3 M V30 14 C 4.891727 1.095354 0.748091 0 VAL=3 M V30 15 F 5.478706 0.977417 1.967592 0 M V30 16 F 5.035880 2.399520 0.316667 0 M V30 17 P 5.930632 0.138115 -0.557382 0 M V30 18 O 6.434524 -1.182084 -0.190992 0 VAL=1 M V30 19 O 5.059194 0.249618 -1.909806 0 M V30 20 O 7.112331 1.161192 -0.970774 0 M V30 21 C 3.126148 -0.525494 1.526301 0 VAL=3 M V30 22 C 1.827127 -1.023308 1.354261 0 VAL=3 M V30 23 H -2.770153 -0.776899 -1.956742 0 M V30 24 H -2.336955 -2.278362 -1.025283 0 M V30 25 H -3.092311 -1.262318 1.067898 0 M V30 26 H -4.821172 -1.727764 -1.305232 0 M V30 27 H -5.274845 -2.037992 0.450095 0 M V30 28 H -6.116436 0.284576 0.850337 0 M V30 29 H -6.643134 0.151615 -0.904144 0 M V30 30 H -4.324227 1.162292 -1.603144 0 M V30 31 H -4.995529 2.182907 -0.234547 0 M V30 32 H -2.526234 1.208459 0.104193 0 M V30 33 H -3.722605 0.966705 1.383838 0 M V30 34 H 0.661894 0.947816 -1.158217 0 M V30 35 H 2.974630 1.899802 -0.880780 0 M V30 36 H 4.243337 -0.305353 -2.075100 0 M V30 37 H 7.037041 2.110687 -1.163681 0 M V30 38 H 3.781749 -0.916215 2.270253 0 M V30 39 H 1.442469 -1.837560 1.957301 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 10 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 23 M V30 7 1 4 24 M V30 8 1 5 6 M V30 9 1 5 9 M V30 10 1 5 25 M V30 11 1 6 7 M V30 12 1 6 26 M V30 13 1 6 27 M V30 14 1 7 8 M V30 15 1 7 28 M V30 16 1 7 29 M V30 17 1 8 9 M V30 18 1 8 30 M V30 19 1 8 31 M V30 20 1 9 32 M V30 21 1 9 33 M V30 22 1 10 11 M V30 23 1 10 22 M V30 24 1 11 12 M V30 25 1 11 34 M V30 26 1 12 13 M V30 27 1 12 35 M V30 28 1 13 14 M V30 29 1 13 21 M V30 30 1 14 15 M V30 31 1 14 16 M V30 32 1 17 18 M V30 33 1 17 19 M V30 34 1 17 20 M V30 35 1 19 36 M V30 36 1 20 37 M V30 37 1 21 22 M V30 38 1 21 38 M V30 39 1 22 39 M V30 END BOND M V30 END CTAB M END [\V3000]

bcefa21523c3ef59d9967058357e24a271d5f4f82a61d834adf2ba549a1141ff

[H]C1C([H])C(C(O)NC([H])([H])C2([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])C([H])C([H])C1C(F)F.[H]OP(O)O[H]

[XYZ] 39 P1 H17 C14 N1 O4 F2 O -0.209 -3.566 -0.047 C -0.553 -2.430 -0.419 N -1.732 -2.063 -0.827 C -2.025 -0.682 -1.149 C -2.916 -0.097 -0.040 C -3.404 1.332 -0.329 C -3.675 1.970 1.048 C -3.048 1.030 2.099 C -2.192 0.036 1.306 C 0.606 -1.384 -0.355 C 1.197 -0.832 -1.493 C 2.278 0.033 -1.393 C 2.789 0.356 -0.139 C 3.947 1.287 -0.010 F 3.850 2.009 1.162 F 3.983 2.199 -1.006 P 5.665 0.575 0.165 O 6.339 -0.068 -0.955 O 6.512 1.845 0.680 O 5.535 -0.439 1.409 C 2.237 -0.219 1.006 C 1.159 -1.081 0.890 H -2.590 -0.658 -2.091 H -1.136 -0.041 -1.273 H -3.781 -0.760 0.091 H -2.623 1.894 -0.853 H -4.299 1.335 -0.957 H -4.750 2.078 1.223 H -3.231 2.969 1.104 H -2.454 1.586 2.830 H -3.836 0.498 2.641 H -2.100 -0.926 1.812 H -1.188 0.445 1.154 H 0.811 -1.083 -2.475 H 2.725 0.466 -2.281 H 6.199 2.494 1.310 H 5.020 -0.348 2.210 H 2.651 0.021 1.981 H 0.739 -1.535 1.781[\XYZ]

[V2000] ChemNLP 3D 39 39 0 0 0 0 0 0 0 0999 V2000 -0.2093 -3.5663 -0.0467 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.5528 -2.4302 -0.4194 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.7323 -2.0632 -0.8266 N 0 0 0 0 0 2 0 0 0 0 0 0 -2.0246 -0.6817 -1.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9156 -0.0971 -0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4039 1.3318 -0.3286 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6753 1.9704 1.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0481 1.0301 2.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1923 0.0364 1.3059 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6060 -1.3838 -0.3554 C 0 0 0 0 0 3 0 0 0 0 0 0 1.1972 -0.8318 -1.4929 C 0 0 0 0 0 3 0 0 0 0 0 0 2.2776 0.0329 -1.3935 C 0 0 0 0 0 3 0 0 0 0 0 0 2.7894 0.3564 -0.1388 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9472 1.2874 -0.0101 C 0 0 0 0 0 3 0 0 0 0 0 0 3.8499 2.0095 1.1619 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9829 2.1988 -1.0065 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6652 0.5749 0.1654 P 0 0 0 0 0 0 0 0 0 0 0 0 6.3391 -0.0685 -0.9546 O 0 0 0 0 0 1 0 0 0 0 0 0 6.5123 1.8450 0.6798 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5354 -0.4386 1.4092 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2366 -0.2194 1.0060 C 0 0 0 0 0 3 0 0 0 0 0 0 1.1590 -1.0813 0.8899 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.5897 -0.6583 -2.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1356 -0.0412 -1.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7814 -0.7596 0.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6231 1.8937 -0.8527 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2986 1.3355 -0.9566 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7501 2.0778 1.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2306 2.9685 1.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4543 1.5857 2.8296 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8363 0.4982 2.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1000 -0.9257 1.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1878 0.4454 1.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8111 -1.0825 -2.4752 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7252 0.4664 -2.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1990 2.4942 1.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0198 -0.3484 2.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6507 0.0214 1.9813 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7385 -1.5350 1.7813 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 1 0 4 23 1 0 4 24 1 0 5 6 1 0 5 9 1 0 5 25 1 0 6 7 1 0 6 26 1 0 6 27 1 0 7 8 1 0 7 28 1 0 7 29 1 0 8 9 1 0 8 30 1 0 8 31 1 0 9 32 1 0 9 33 1 0 10 11 1 0 10 22 1 0 11 12 1 0 11 34 1 0 12 13 1 0 12 35 1 0 13 14 1 0 13 21 1 0 14 15 1 0 14 16 1 0 17 18 1 0 17 19 1 0 17 20 1 0 19 36 1 0 20 37 1 0 21 22 1 0 21 38 1 0 22 39 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 39 39 0 0 0 M V30 BEGIN ATOM M V30 1 O -0.209279 -3.566287 -0.046750 0 VAL=1 M V30 2 C -0.552808 -2.430235 -0.419379 0 VAL=3 M V30 3 N -1.732319 -2.063221 -0.826565 0 VAL=2 M V30 4 C -2.024640 -0.681688 -1.148659 0 M V30 5 C -2.915567 -0.097131 -0.039829 0 M V30 6 C -3.403920 1.331832 -0.328609 0 M V30 7 C -3.675344 1.970419 1.047789 0 M V30 8 C -3.048104 1.030057 2.098503 0 M V30 9 C -2.192272 0.036449 1.305881 0 M V30 10 C 0.605986 -1.383827 -0.355362 0 VAL=3 M V30 11 C 1.197222 -0.831785 -1.492881 0 VAL=3 M V30 12 C 2.277586 0.032873 -1.393465 0 VAL=3 M V30 13 C 2.789400 0.356407 -0.138833 0 VAL=3 M V30 14 C 3.947209 1.287415 -0.010054 0 VAL=3 M V30 15 F 3.849927 2.009458 1.161908 0 M V30 16 F 3.982919 2.198807 -1.006458 0 M V30 17 P 5.665159 0.574889 0.165407 0 M V30 18 O 6.339127 -0.068493 -0.954630 0 VAL=1 M V30 19 O 6.512264 1.844971 0.679783 0 M V30 20 O 5.535354 -0.438640 1.409227 0 M V30 21 C 2.236596 -0.219397 1.006009 0 VAL=3 M V30 22 C 1.158982 -1.081346 0.889859 0 VAL=3 M V30 23 H -2.589688 -0.658320 -2.090874 0 M V30 24 H -1.135606 -0.041225 -1.273143 0 M V30 25 H -3.781400 -0.759621 0.090516 0 M V30 26 H -2.623085 1.893738 -0.852728 0 M V30 27 H -4.298604 1.335451 -0.956649 0 M V30 28 H -4.750144 2.077847 1.223073 0 M V30 29 H -3.230578 2.968516 1.104164 0 M V30 30 H -2.454334 1.585700 2.829583 0 M V30 31 H -3.836323 0.498190 2.641166 0 M V30 32 H -2.099987 -0.925714 1.811981 0 M V30 33 H -1.187823 0.445431 1.154122 0 M V30 34 H 0.811093 -1.082531 -2.475157 0 M V30 35 H 2.725206 0.466352 -2.281261 0 M V30 36 H 6.198953 2.494214 1.310017 0 M V30 37 H 5.019795 -0.348400 2.210036 0 M V30 38 H 2.650728 0.021433 1.981267 0 M V30 39 H 0.738522 -1.534998 1.781317 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 10 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 23 M V30 7 1 4 24 M V30 8 1 5 6 M V30 9 1 5 9 M V30 10 1 5 25 M V30 11 1 6 7 M V30 12 1 6 26 M V30 13 1 6 27 M V30 14 1 7 8 M V30 15 1 7 28 M V30 16 1 7 29 M V30 17 1 8 9 M V30 18 1 8 30 M V30 19 1 8 31 M V30 20 1 9 32 M V30 21 1 9 33 M V30 22 1 10 11 M V30 23 1 10 22 M V30 24 1 11 12 M V30 25 1 11 34 M V30 26 1 12 13 M V30 27 1 12 35 M V30 28 1 13 14 M V30 29 1 13 21 M V30 30 1 14 15 M V30 31 1 14 16 M V30 32 1 17 18 M V30 33 1 17 19 M V30 34 1 17 20 M V30 35 1 19 36 M V30 36 1 20 37 M V30 37 1 21 22 M V30 38 1 21 38 M V30 39 1 22 39 M V30 END BOND M V30 END CTAB M END [\V3000]

421361b2a57a5f7d428ce8a65336b2ee82a44d9d808adc26239d14b9b5fe48dc

[H]OP(O)(O[H])C(F)(F)C1C([H])C([H])C(C(O)NC([H])([H])C2([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])C([H])C1[H]

[XYZ] 39 P1 H17 C14 N1 O4 F2 O -0.689 -3.426 0.199 C -0.677 -2.329 -0.396 N -1.595 -1.884 -1.215 C -1.807 -0.461 -1.364 C -2.824 -0.034 -0.167 C -3.669 1.226 -0.489 C -4.017 1.816 0.849 C -3.495 0.877 1.835 C -2.337 0.219 1.215 C 0.676 -1.515 -0.138 C 1.413 -0.874 -1.127 C 2.511 0.045 -1.070 C 3.015 0.331 0.243 C 4.047 1.329 0.276 F 4.110 1.975 1.471 F 3.855 2.286 -0.693 P 5.657 0.590 -0.009 O 5.792 -0.138 -1.252 O 6.558 1.951 0.194 O 6.033 -0.472 1.180 C 2.366 -0.378 1.332 C 1.365 -1.346 1.143 H -2.233 -0.160 -2.326 H -0.817 0.008 -1.293 H -3.480 -0.909 -0.114 H -3.231 1.886 -1.215 H -4.584 0.891 -1.006 H -5.109 1.724 1.019 H -3.687 2.864 0.991 H -3.175 1.494 2.681 H -4.151 0.095 2.042 H -1.921 -0.717 1.704 H -1.502 0.901 1.178 H 1.054 -1.235 -2.106 H 3.128 0.417 -1.940 H 7.419 2.371 -0.037 H 5.920 -0.215 2.103 H 2.914 -0.420 2.336 H 1.158 -1.828 2.053[\XYZ]

[V2000] ChemNLP 3D 39 40 0 0 0 0 0 0 0 0999 V2000 -0.6890 -3.4257 0.1992 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.6770 -2.3289 -0.3956 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.5947 -1.8844 -1.2155 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.8069 -0.4611 -1.3642 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8244 -0.0345 -0.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6694 1.2260 -0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0170 1.8162 0.8487 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4948 0.8768 1.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3374 0.2192 1.2146 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6759 -1.5150 -0.1379 C 0 0 0 0 0 3 0 0 0 0 0 0 1.4130 -0.8737 -1.1274 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5114 0.0448 -1.0702 C 0 0 0 0 0 3 0 0 0 0 0 0 3.0149 0.3305 0.2428 C 0 0 0 0 0 3 0 0 0 0 0 0 4.0469 1.3289 0.2757 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1099 1.9746 1.4707 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8550 2.2859 -0.6930 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6570 0.5900 -0.0090 P 0 0 0 0 0 4 0 0 0 0 0 0 5.7917 -0.1376 -1.2522 O 0 0 0 0 0 1 0 0 0 0 0 0 6.5582 1.9505 0.1945 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0330 -0.4718 1.1801 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3661 -0.3785 1.3315 C 0 0 0 0 0 3 0 0 0 0 0 0 1.3651 -1.3462 1.1431 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.2328 -0.1597 -2.3262 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8166 0.0083 -1.2931 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4800 -0.9089 -0.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2313 1.8861 -1.2153 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5841 0.8909 -1.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1091 1.7241 1.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6865 2.8639 0.9911 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1748 1.4938 2.6805 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1514 0.0950 2.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9211 -0.7173 1.7039 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5025 0.9006 1.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0545 -1.2355 -2.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1284 0.4170 -1.9399 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4189 2.3714 -0.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9203 -0.2150 2.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9138 -0.4201 2.3361 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1585 -1.8280 2.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 1 0 4 23 1 0 4 24 1 0 5 6 1 0 5 9 1 0 5 25 1 0 6 7 1 0 6 26 1 0 6 27 1 0 7 8 1 0 7 28 1 0 7 29 1 0 8 9 1 0 8 30 1 0 8 31 1 0 9 32 1 0 9 33 1 0 10 11 1 0 10 22 1 0 11 12 1 0 11 34 1 0 12 13 1 0 12 35 1 0 13 14 1 0 13 21 1 0 14 15 1 0 14 16 1 0 14 17 1 0 17 18 1 0 17 19 1 0 17 20 1 0 19 36 1 0 20 37 1 0 21 22 1 0 21 38 1 0 22 39 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 39 40 0 0 0 M V30 BEGIN ATOM M V30 1 O -0.689049 -3.425658 0.199192 0 VAL=1 M V30 2 C -0.677029 -2.328879 -0.395614 0 VAL=3 M V30 3 N -1.594705 -1.884421 -1.215473 0 VAL=2 M V30 4 C -1.806908 -0.461111 -1.364200 0 M V30 5 C -2.824397 -0.034480 -0.167130 0 M V30 6 C -3.669431 1.225959 -0.488981 0 M V30 7 C -4.016977 1.816236 0.848701 0 M V30 8 C -3.494774 0.876843 1.835027 0 M V30 9 C -2.337383 0.219162 1.214574 0 M V30 10 C 0.675882 -1.514983 -0.137862 0 VAL=3 M V30 11 C 1.413044 -0.873721 -1.127409 0 VAL=3 M V30 12 C 2.511376 0.044762 -1.070243 0 VAL=3 M V30 13 C 3.014945 0.330538 0.242840 0 VAL=3 M V30 14 C 4.046917 1.328934 0.275727 0 M V30 15 F 4.109893 1.974619 1.470710 0 M V30 16 F 3.855030 2.285912 -0.692999 0 M V30 17 P 5.656966 0.590044 -0.009027 0 VAL=4 M V30 18 O 5.791699 -0.137565 -1.252188 0 VAL=1 M V30 19 O 6.558178 1.950508 0.194454 0 M V30 20 O 6.033006 -0.471808 1.180062 0 M V30 21 C 2.366134 -0.378450 1.331509 0 VAL=3 M V30 22 C 1.365051 -1.346238 1.143108 0 VAL=3 M V30 23 H -2.232803 -0.159722 -2.326160 0 M V30 24 H -0.816583 0.008335 -1.293053 0 M V30 25 H -3.479952 -0.908860 -0.114428 0 M V30 26 H -3.231307 1.886115 -1.215333 0 M V30 27 H -4.584148 0.890893 -1.005515 0 M V30 28 H -5.109098 1.724068 1.019139 0 M V30 29 H -3.686537 2.863910 0.991067 0 M V30 30 H -3.174796 1.493780 2.680505 0 M V30 31 H -4.151420 0.094986 2.041714 0 M V30 32 H -1.921148 -0.717295 1.703869 0 M V30 33 H -1.502472 0.900635 1.177829 0 M V30 34 H 1.054455 -1.235488 -2.105624 0 M V30 35 H 3.128377 0.417015 -1.939889 0 M V30 36 H 7.418918 2.371421 -0.036772 0 M V30 37 H 5.920344 -0.214979 2.102829 0 M V30 38 H 2.913820 -0.420074 2.336105 0 M V30 39 H 1.158479 -1.828018 2.052731 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 10 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 23 M V30 7 1 4 24 M V30 8 1 5 6 M V30 9 1 5 9 M V30 10 1 5 25 M V30 11 1 6 7 M V30 12 1 6 26 M V30 13 1 6 27 M V30 14 1 7 8 M V30 15 1 7 28 M V30 16 1 7 29 M V30 17 1 8 9 M V30 18 1 8 30 M V30 19 1 8 31 M V30 20 1 9 32 M V30 21 1 9 33 M V30 22 1 10 11 M V30 23 1 10 22 M V30 24 1 11 12 M V30 25 1 11 34 M V30 26 1 12 13 M V30 27 1 12 35 M V30 28 1 13 14 M V30 29 1 13 21 M V30 30 1 14 15 M V30 31 1 14 16 M V30 32 1 14 17 M V30 33 1 17 18 M V30 34 1 17 19 M V30 35 1 17 20 M V30 36 1 19 36 M V30 37 1 20 37 M V30 38 1 21 22 M V30 39 1 21 38 M V30 40 1 22 39 M V30 END BOND M V30 END CTAB M END [\V3000]

b0cca3366fd353e78d9f01934be67ffb55eed2570e77ed823284a14131f64081

[H]C1C([H])C(C(O)NC([H])([H])C2([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])C([H])C([H])C1C(F)F.[H]OP(O)O[H]

[XYZ] 39 P1 H17 C14 N1 O4 F2 O -0.098 -3.533 -0.442 C -0.448 -2.364 -0.512 N -1.575 -1.999 -1.093 C -1.975 -0.577 -1.250 C -3.087 -0.199 -0.103 C -3.377 1.286 -0.252 C -3.240 1.944 1.148 C -2.948 0.855 2.259 C -2.413 -0.173 1.254 C 0.648 -1.383 -0.018 C 1.617 -1.195 -1.078 C 2.619 -0.275 -1.044 C 2.786 0.472 0.113 C 3.889 1.445 0.056 F 3.751 2.512 0.867 F 3.883 2.025 -1.195 P 5.609 0.585 0.179 O 6.049 0.085 -1.128 O 6.604 1.474 0.914 O 5.255 -0.770 1.100 C 1.917 0.301 1.134 C 0.942 -0.691 1.147 H -2.322 -0.393 -2.305 H -1.151 0.225 -1.067 H -4.073 -0.676 -0.049 H -2.612 1.723 -0.859 H -4.364 1.544 -0.722 H -4.150 2.550 1.179 H -2.353 2.537 1.125 H -2.162 1.214 2.905 H -3.771 0.551 2.958 H -2.254 -1.183 1.618 H -1.437 0.206 1.061 H 1.384 -1.711 -2.012 H 3.426 -0.174 -1.758 H 7.450 1.903 0.679 H 4.948 -0.473 1.955 H 1.936 0.773 2.169 H 0.473 -0.907 2.097[\XYZ]

[V2000] ChemNLP 3D 39 39 0 0 0 0 0 0 0 0999 V2000 -0.0978 -3.5329 -0.4420 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.4476 -2.3636 -0.5120 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.5755 -1.9989 -1.0929 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.9749 -0.5772 -1.2501 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0870 -0.1992 -0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3765 1.2856 -0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2401 1.9442 1.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9484 0.8547 2.2587 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4132 -0.1728 1.2543 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6485 -1.3828 -0.0183 C 0 0 0 0 0 3 0 0 0 0 0 0 1.6165 -1.1947 -1.0781 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6189 -0.2755 -1.0445 C 0 0 0 0 0 3 0 0 0 0 0 0 2.7858 0.4723 0.1130 C 0 0 0 0 0 3 0 0 0 0 0 0 3.8893 1.4452 0.0562 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7506 2.5116 0.8672 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8830 2.0255 -1.1945 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6089 0.5849 0.1788 P 0 0 0 0 0 0 0 0 0 0 0 0 6.0486 0.0850 -1.1278 O 0 0 0 0 0 1 0 0 0 0 0 0 6.6044 1.4739 0.9136 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2552 -0.7699 1.0997 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9175 0.3013 1.1341 C 0 0 0 0 0 3 0 0 0 0 0 0 0.9418 -0.6908 1.1473 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3218 -0.3926 -2.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1507 0.2253 -1.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0729 -0.6763 -0.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6120 1.7229 -0.8593 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3642 1.5436 -0.7215 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1500 2.5502 1.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3526 2.5365 1.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1615 1.2139 2.9052 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7710 0.5510 2.9579 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2540 -1.1831 1.6179 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4370 0.2065 1.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3836 -1.7109 -2.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4257 -0.1738 -1.7584 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4502 1.9028 0.6791 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9478 -0.4729 1.9553 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9360 0.7728 2.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4726 -0.9072 2.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 1 0 4 23 1 0 4 24 1 0 5 6 1 0 5 9 1 0 5 25 1 0 6 7 1 0 6 26 1 0 6 27 1 0 7 8 1 0 7 28 1 0 7 29 1 0 8 9 1 0 8 30 1 0 8 31 1 0 9 32 1 0 9 33 1 0 10 11 1 0 10 22 1 0 11 12 1 0 11 34 1 0 12 13 1 0 12 35 1 0 13 14 1 0 13 21 1 0 14 15 1 0 14 16 1 0 17 18 1 0 17 19 1 0 17 20 1 0 19 36 1 0 20 37 1 0 21 22 1 0 21 38 1 0 22 39 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 39 39 0 0 0 M V30 BEGIN ATOM M V30 1 O -0.097795 -3.532937 -0.441958 0 VAL=1 M V30 2 C -0.447612 -2.363606 -0.512035 0 VAL=3 M V30 3 N -1.575487 -1.998861 -1.092877 0 VAL=2 M V30 4 C -1.974875 -0.577230 -1.250054 0 M V30 5 C -3.086953 -0.199154 -0.102518 0 M V30 6 C -3.376505 1.285647 -0.251963 0 M V30 7 C -3.240087 1.944212 1.148154 0 M V30 8 C -2.948391 0.854651 2.258695 0 M V30 9 C -2.413156 -0.172801 1.254266 0 M V30 10 C 0.648476 -1.382831 -0.018283 0 VAL=3 M V30 11 C 1.616525 -1.194748 -1.078115 0 VAL=3 M V30 12 C 2.618905 -0.275470 -1.044453 0 VAL=3 M V30 13 C 2.785837 0.472285 0.112967 0 VAL=3 M V30 14 C 3.889339 1.445238 0.056238 0 VAL=3 M V30 15 F 3.750609 2.511628 0.867224 0 M V30 16 F 3.883009 2.025459 -1.194529 0 M V30 17 P 5.608872 0.584930 0.178761 0 M V30 18 O 6.048590 0.085039 -1.127811 0 VAL=1 M V30 19 O 6.604439 1.473917 0.913563 0 M V30 20 O 5.255158 -0.769950 1.099706 0 M V30 21 C 1.917467 0.301272 1.134149 0 VAL=3 M V30 22 C 0.941797 -0.690797 1.147323 0 VAL=3 M V30 23 H -2.321793 -0.392564 -2.305488 0 M V30 24 H -1.150695 0.225322 -1.066660 0 M V30 25 H -4.072852 -0.676348 -0.049283 0 M V30 26 H -2.612041 1.722867 -0.859326 0 M V30 27 H -4.364170 1.543570 -0.721506 0 M V30 28 H -4.149962 2.550194 1.179417 0 M V30 29 H -2.352635 2.536522 1.125060 0 M V30 30 H -2.161536 1.213932 2.905196 0 M V30 31 H -3.771010 0.551044 2.957867 0 M V30 32 H -2.254038 -1.183053 1.617851 0 M V30 33 H -1.436959 0.206477 1.061274 0 M V30 34 H 1.383645 -1.710882 -2.012076 0 M V30 35 H 3.425698 -0.173824 -1.758380 0 M V30 36 H 7.450204 1.902829 0.679064 0 M V30 37 H 4.947820 -0.472894 1.955277 0 M V30 38 H 1.935981 0.772791 2.169393 0 M V30 39 H 0.472622 -0.907167 2.097091 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 10 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 23 M V30 7 1 4 24 M V30 8 1 5 6 M V30 9 1 5 9 M V30 10 1 5 25 M V30 11 1 6 7 M V30 12 1 6 26 M V30 13 1 6 27 M V30 14 1 7 8 M V30 15 1 7 28 M V30 16 1 7 29 M V30 17 1 8 9 M V30 18 1 8 30 M V30 19 1 8 31 M V30 20 1 9 32 M V30 21 1 9 33 M V30 22 1 10 11 M V30 23 1 10 22 M V30 24 1 11 12 M V30 25 1 11 34 M V30 26 1 12 13 M V30 27 1 12 35 M V30 28 1 13 14 M V30 29 1 13 21 M V30 30 1 14 15 M V30 31 1 14 16 M V30 32 1 17 18 M V30 33 1 17 19 M V30 34 1 17 20 M V30 35 1 19 36 M V30 36 1 20 37 M V30 37 1 21 22 M V30 38 1 21 38 M V30 39 1 22 39 M V30 END BOND M V30 END CTAB M END [\V3000]

ce6e878b5b45fea8b8a17a5962e4b584258c2c064e2194685f0398b35e52fea4

[H]C1C([H])C(C(O)NC([H])([H])C2([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])C([H])C([H])C1C(F)F.[H]OP(O)O[H]

[XYZ] 39 P1 H17 C14 N1 O4 F2 O -0.836 -2.919 0.677 C -0.891 -2.082 -0.251 N -1.956 -2.062 -1.055 C -2.550 -0.814 -1.481 C -3.162 -0.316 -0.062 C -3.579 1.169 -0.048 C -3.113 1.804 1.294 C -2.764 0.653 2.142 C -2.208 -0.218 1.092 C 0.423 -1.164 -0.424 C 1.083 -0.755 -1.613 C 2.255 -0.031 -1.585 C 2.958 0.205 -0.346 C 4.106 1.154 -0.277 F 3.685 2.038 0.735 F 4.362 2.001 -1.260 P 5.839 0.698 0.279 O 7.024 0.371 -0.527 O 6.066 1.973 1.257 O 5.644 -0.657 1.224 C 2.412 -0.307 0.883 C 1.227 -1.029 0.799 H -3.415 -1.050 -2.095 H -1.848 -0.067 -1.957 H -4.089 -0.971 0.110 H -2.942 1.622 -0.803 H -4.627 1.375 -0.274 H -3.954 2.338 1.783 H -2.332 2.524 1.284 H -2.147 0.843 3.003 H -3.691 0.221 2.548 H -1.752 -1.095 1.516 H -1.387 0.337 0.611 H 0.712 -0.860 -2.703 H 2.724 0.345 -2.440 H 5.563 1.967 2.055 H 6.172 -1.301 0.839 H 3.030 -0.312 1.758 H 0.730 -1.355 1.679[\XYZ]

[V2000] ChemNLP 3D 39 39 0 0 0 0 0 0 0 0999 V2000 -0.8363 -2.9194 0.6768 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.8915 -2.0823 -0.2512 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.9563 -2.0622 -1.0552 N 0 0 0 0 0 2 0 0 0 0 0 0 -2.5503 -0.8138 -1.4813 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1623 -0.3158 -0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5789 1.1693 -0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1131 1.8037 1.2942 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7636 0.6531 2.1419 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2077 -0.2184 1.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4226 -1.1640 -0.4241 C 0 0 0 0 0 3 0 0 0 0 0 0 1.0833 -0.7554 -1.6131 C 0 0 0 0 0 3 0 0 0 0 0 0 2.2553 -0.0312 -1.5852 C 0 0 0 0 0 3 0 0 0 0 0 0 2.9581 0.2047 -0.3461 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1058 1.1536 -0.2766 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6849 2.0376 0.7352 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3617 2.0012 -1.2601 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8394 0.6982 0.2794 P 0 0 0 0 0 0 0 0 0 0 0 0 7.0237 0.3712 -0.5267 O 0 0 0 0 0 1 0 0 0 0 0 0 6.0664 1.9727 1.2565 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6438 -0.6575 1.2241 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4121 -0.3069 0.8832 C 0 0 0 0 0 3 0 0 0 0 0 0 1.2272 -1.0286 0.7985 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.4149 -1.0497 -2.0946 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8484 -0.0670 -1.9566 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0886 -0.9713 0.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9421 1.6224 -0.8035 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6274 1.3749 -0.2736 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9543 2.3383 1.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3321 2.5236 1.2843 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1473 0.8429 3.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6912 0.2206 2.5484 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7517 -1.0948 1.5164 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3865 0.3372 0.6106 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -0.8603 -2.7032 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7237 0.3450 -2.4396 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5629 1.9667 2.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1720 -1.3008 0.8389 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0298 -0.3119 1.7581 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7300 -1.3552 1.6793 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 1 0 4 23 1 0 4 24 1 0 5 6 1 0 5 9 1 0 5 25 1 0 6 7 1 0 6 26 1 0 6 27 1 0 7 8 1 0 7 28 1 0 7 29 1 0 8 9 1 0 8 30 1 0 8 31 1 0 9 32 1 0 9 33 1 0 10 11 1 0 10 22 1 0 11 12 1 0 11 34 1 0 12 13 1 0 12 35 1 0 13 14 1 0 13 21 1 0 14 15 1 0 14 16 1 0 17 18 1 0 17 19 1 0 17 20 1 0 19 36 1 0 20 37 1 0 21 22 1 0 21 38 1 0 22 39 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 39 39 0 0 0 M V30 BEGIN ATOM M V30 1 O -0.836297 -2.919400 0.676835 0 VAL=1 M V30 2 C -0.891451 -2.082313 -0.251171 0 VAL=3 M V30 3 N -1.956284 -2.062154 -1.055187 0 VAL=2 M V30 4 C -2.550338 -0.813825 -1.481348 0 M V30 5 C -3.162303 -0.315838 -0.061627 0 M V30 6 C -3.578892 1.169330 -0.047828 0 M V30 7 C -3.113102 1.803706 1.294248 0 M V30 8 C -2.763567 0.653084 2.141864 0 M V30 9 C -2.207701 -0.218396 1.091893 0 M V30 10 C 0.422649 -1.163981 -0.424132 0 VAL=3 M V30 11 C 1.083304 -0.755367 -1.613079 0 VAL=3 M V30 12 C 2.255341 -0.031199 -1.585218 0 VAL=3 M V30 13 C 2.958123 0.204745 -0.346099 0 VAL=3 M V30 14 C 4.105848 1.153648 -0.276640 0 VAL=3 M V30 15 F 3.684937 2.037605 0.735153 0 M V30 16 F 4.361711 2.001169 -1.260115 0 M V30 17 P 5.839447 0.698203 0.279410 0 M V30 18 O 7.023702 0.371159 -0.526680 0 VAL=1 M V30 19 O 6.066372 1.972687 1.256549 0 M V30 20 O 5.643841 -0.657456 1.224108 0 M V30 21 C 2.412093 -0.306884 0.883199 0 VAL=3 M V30 22 C 1.227182 -1.028618 0.798518 0 VAL=3 M V30 23 H -3.414917 -1.049703 -2.094619 0 M V30 24 H -1.848430 -0.067045 -1.956601 0 M V30 25 H -4.088560 -0.971265 0.109693 0 M V30 26 H -2.942149 1.622367 -0.803484 0 M V30 27 H -4.627405 1.374909 -0.273557 0 M V30 28 H -3.954290 2.338281 1.783164 0 M V30 29 H -2.332135 2.523610 1.284318 0 M V30 30 H -2.147336 0.842868 3.003323 0 M V30 31 H -3.691230 0.220563 2.548361 0 M V30 32 H -1.751658 -1.094842 1.516365 0 M V30 33 H -1.386529 0.337228 0.610596 0 M V30 34 H 0.712391 -0.860280 -2.703158 0 M V30 35 H 2.723654 0.345002 -2.439618 0 M V30 36 H 5.562938 1.966690 2.054735 0 M V30 37 H 6.171957 -1.300764 0.838892 0 M V30 38 H 3.029841 -0.311868 1.758071 0 M V30 39 H 0.729981 -1.355198 1.679346 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 10 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 23 M V30 7 1 4 24 M V30 8 1 5 6 M V30 9 1 5 9 M V30 10 1 5 25 M V30 11 1 6 7 M V30 12 1 6 26 M V30 13 1 6 27 M V30 14 1 7 8 M V30 15 1 7 28 M V30 16 1 7 29 M V30 17 1 8 9 M V30 18 1 8 30 M V30 19 1 8 31 M V30 20 1 9 32 M V30 21 1 9 33 M V30 22 1 10 11 M V30 23 1 10 22 M V30 24 1 11 12 M V30 25 1 11 34 M V30 26 1 12 13 M V30 27 1 12 35 M V30 28 1 13 14 M V30 29 1 13 21 M V30 30 1 14 15 M V30 31 1 14 16 M V30 32 1 17 18 M V30 33 1 17 19 M V30 34 1 17 20 M V30 35 1 19 36 M V30 36 1 20 37 M V30 37 1 21 22 M V30 38 1 21 38 M V30 39 1 22 39 M V30 END BOND M V30 END CTAB M END [\V3000]

7f092f17d2c06da533dad2612e4da12ac632c0ad3a708abbd2fc6729c38bd697

[H]C1C([H])C(C(O)NC([H])([H])C2([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])C([H])C([H])C1C(F)F.[H]OP(O)O[H]

[XYZ] 39 P1 H17 C14 N1 O4 F2 O -0.251 -3.487 -0.049 C -0.552 -2.352 -0.460 N -1.700 -2.019 -0.944 C -2.012 -0.618 -1.187 C -2.925 -0.114 -0.068 C -3.347 1.366 -0.253 C -3.568 1.918 1.162 C -3.202 0.746 2.160 C -2.285 -0.143 1.320 C 0.601 -1.312 -0.361 C 1.189 -0.772 -1.512 C 2.265 0.089 -1.409 C 2.761 0.419 -0.153 C 3.954 1.280 -0.016 F 3.898 2.086 1.087 F 4.043 2.141 -1.077 P 5.654 0.515 0.201 O 6.300 -0.356 -0.812 O 6.546 1.882 0.429 O 5.573 -0.238 1.649 C 2.209 -0.128 1.001 C 1.152 -1.014 0.871 H -2.538 -0.562 -2.161 H -1.140 0.042 -1.278 H -3.824 -0.734 -0.062 H -2.564 1.911 -0.782 H -4.272 1.480 -0.827 H -4.644 2.270 1.292 H -2.879 2.797 1.370 H -2.681 1.109 3.082 H -4.123 0.152 2.449 H -2.243 -1.147 1.718 H -1.290 0.318 1.301 H 0.803 -1.107 -2.488 H 2.730 0.501 -2.303 H 6.248 2.619 0.989 H 5.225 0.044 2.534 H 2.561 0.104 1.991 H 0.726 -1.461 1.760[\XYZ]

[V2000] ChemNLP 3D 39 39 0 0 0 0 0 0 0 0999 V2000 -0.2509 -3.4870 -0.0491 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.5524 -2.3525 -0.4604 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.7003 -2.0190 -0.9437 N 0 0 0 0 0 2 0 0 0 0 0 0 -2.0121 -0.6184 -1.1873 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9248 -0.1135 -0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3474 1.3656 -0.2533 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5678 1.9183 1.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2022 0.7461 2.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2851 -0.1431 1.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6009 -1.3122 -0.3614 C 0 0 0 0 0 3 0 0 0 0 0 0 1.1885 -0.7717 -1.5118 C 0 0 0 0 0 3 0 0 0 0 0 0 2.2646 0.0885 -1.4094 C 0 0 0 0 0 3 0 0 0 0 0 0 2.7610 0.4188 -0.1529 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9538 1.2797 -0.0161 C 0 0 0 0 0 3 0 0 0 0 0 0 3.8975 2.0856 1.0872 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0433 2.1414 -1.0775 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6544 0.5147 0.2006 P 0 0 0 0 0 0 0 0 0 0 0 0 6.2997 -0.3562 -0.8116 O 0 0 0 0 0 1 0 0 0 0 0 0 6.5459 1.8821 0.4288 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5731 -0.2379 1.6486 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2091 -0.1282 1.0012 C 0 0 0 0 0 3 0 0 0 0 0 0 1.1519 -1.0142 0.8711 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.5383 -0.5625 -2.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1404 0.0424 -1.2779 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8235 -0.7341 -0.0621 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5638 1.9106 -0.7823 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2717 1.4800 -0.8269 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6439 2.2697 1.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8787 2.7966 1.3695 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6805 1.1091 3.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1226 0.1518 2.4494 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2430 -1.1473 1.7182 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2897 0.3179 1.3009 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8026 -1.1069 -2.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7299 0.5007 -2.3029 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2479 2.6185 0.9886 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2252 0.0439 2.5343 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5611 0.1042 1.9910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7259 -1.4606 1.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 1 0 4 23 1 0 4 24 1 0 5 6 1 0 5 9 1 0 5 25 1 0 6 7 1 0 6 26 1 0 6 27 1 0 7 8 1 0 7 28 1 0 7 29 1 0 8 9 1 0 8 30 1 0 8 31 1 0 9 32 1 0 9 33 1 0 10 11 1 0 10 22 1 0 11 12 1 0 11 34 1 0 12 13 1 0 12 35 1 0 13 14 1 0 13 21 1 0 14 15 1 0 14 16 1 0 17 18 1 0 17 19 1 0 17 20 1 0 19 36 1 0 20 37 1 0 21 22 1 0 21 38 1 0 22 39 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 39 39 0 0 0 M V30 BEGIN ATOM M V30 1 O -0.250917 -3.487041 -0.049138 0 VAL=1 M V30 2 C -0.552356 -2.352453 -0.460439 0 VAL=3 M V30 3 N -1.700328 -2.018976 -0.943731 0 VAL=2 M V30 4 C -2.012074 -0.618412 -1.187288 0 M V30 5 C -2.924845 -0.113547 -0.067945 0 M V30 6 C -3.347407 1.365552 -0.253315 0 M V30 7 C -3.567801 1.918327 1.162035 0 M V30 8 C -3.202158 0.746125 2.159557 0 M V30 9 C -2.285062 -0.143055 1.320164 0 M V30 10 C 0.600913 -1.312247 -0.361354 0 VAL=3 M V30 11 C 1.188542 -0.771667 -1.511780 0 VAL=3 M V30 12 C 2.264640 0.088545 -1.409392 0 VAL=3 M V30 13 C 2.761025 0.418792 -0.152914 0 VAL=3 M V30 14 C 3.953799 1.279731 -0.016057 0 VAL=3 M V30 15 F 3.897516 2.085611 1.087248 0 M V30 16 F 4.043265 2.141357 -1.077462 0 M V30 17 P 5.654368 0.514713 0.200602 0 M V30 18 O 6.299655 -0.356151 -0.811611 0 VAL=1 M V30 19 O 6.545917 1.882133 0.428828 0 M V30 20 O 5.573073 -0.237852 1.648609 0 M V30 21 C 2.209077 -0.128223 1.001233 0 VAL=3 M V30 22 C 1.151859 -1.014212 0.871134 0 VAL=3 M V30 23 H -2.538329 -0.562496 -2.160732 0 M V30 24 H -1.140383 0.042425 -1.277866 0 M V30 25 H -3.823539 -0.734084 -0.062101 0 M V30 26 H -2.563810 1.910632 -0.782274 0 M V30 27 H -4.271661 1.480006 -0.826932 0 M V30 28 H -4.643936 2.269745 1.291970 0 M V30 29 H -2.878742 2.796573 1.369514 0 M V30 30 H -2.680538 1.109143 3.082048 0 M V30 31 H -4.122576 0.151811 2.449412 0 M V30 32 H -2.242969 -1.147313 1.718172 0 M V30 33 H -1.289708 0.317919 1.300912 0 M V30 34 H 0.802566 -1.106852 -2.487844 0 M V30 35 H 2.729941 0.500673 -2.302930 0 M V30 36 H 6.247887 2.618503 0.988627 0 M V30 37 H 5.225200 0.043884 2.534253 0 M V30 38 H 2.561094 0.104189 1.990965 0 M V30 39 H 0.725926 -1.460629 1.760012 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 10 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 23 M V30 7 1 4 24 M V30 8 1 5 6 M V30 9 1 5 9 M V30 10 1 5 25 M V30 11 1 6 7 M V30 12 1 6 26 M V30 13 1 6 27 M V30 14 1 7 8 M V30 15 1 7 28 M V30 16 1 7 29 M V30 17 1 8 9 M V30 18 1 8 30 M V30 19 1 8 31 M V30 20 1 9 32 M V30 21 1 9 33 M V30 22 1 10 11 M V30 23 1 10 22 M V30 24 1 11 12 M V30 25 1 11 34 M V30 26 1 12 13 M V30 27 1 12 35 M V30 28 1 13 14 M V30 29 1 13 21 M V30 30 1 14 15 M V30 31 1 14 16 M V30 32 1 17 18 M V30 33 1 17 19 M V30 34 1 17 20 M V30 35 1 19 36 M V30 36 1 20 37 M V30 37 1 21 22 M V30 38 1 21 38 M V30 39 1 22 39 M V30 END BOND M V30 END CTAB M END [\V3000]

5cfe570799619cb931b24b95c707d56e6bd520c8e70a88397c28ed32c1d323f0

[H]OP(O)(O[H])C(F)(F)C1C([H])C([H])C(C(O)NC([H])([H])C2([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])C([H])C1[H]

[XYZ] 39 P1 H17 C14 N1 O4 F2 O -0.155 -3.544 -0.001 C -0.547 -2.434 -0.421 N -1.740 -2.112 -0.829 C -2.058 -0.727 -1.160 C -2.910 -0.116 -0.010 C -3.430 1.295 -0.332 C -3.601 1.992 1.032 C -3.040 1.030 2.086 C -2.122 0.088 1.290 C 0.592 -1.355 -0.366 C 1.242 -0.847 -1.506 C 2.334 -0.003 -1.388 C 2.781 0.378 -0.127 C 3.952 1.305 0.007 F 3.869 2.010 1.170 F 3.971 2.219 -0.996 P 5.640 0.560 0.153 O 6.327 0.014 -1.012 O 6.489 1.792 0.768 O 5.498 -0.518 1.342 C 2.168 -0.144 1.019 C 1.112 -1.019 0.894 H -2.677 -0.720 -2.080 H -1.153 -0.105 -1.331 H -3.731 -0.815 0.179 H -2.726 1.837 -0.980 H -4.399 1.254 -0.860 H -4.648 2.238 1.243 H -3.053 2.951 1.068 H -2.497 1.552 2.881 H -3.836 0.446 2.549 H -1.938 -0.870 1.804 H -1.160 0.588 1.082 H 0.869 -1.116 -2.485 H 2.853 0.369 -2.279 H 6.214 2.414 1.453 H 4.931 -0.565 2.127 H 2.553 0.128 2.005 H 0.690 -1.438 1.792[\XYZ]

[V2000] ChemNLP 3D 39 40 0 0 0 0 0 0 0 0999 V2000 -0.1546 -3.5436 -0.0013 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.5471 -2.4342 -0.4209 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.7396 -2.1123 -0.8288 N 0 0 0 0 0 2 0 0 0 0 0 0 -2.0582 -0.7274 -1.1601 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9098 -0.1160 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4297 1.2952 -0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6008 1.9918 1.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0402 1.0297 2.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1221 0.0884 1.2896 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5922 -1.3550 -0.3659 C 0 0 0 0 0 3 0 0 0 0 0 0 1.2421 -0.8465 -1.5058 C 0 0 0 0 0 3 0 0 0 0 0 0 2.3340 -0.0035 -1.3882 C 0 0 0 0 0 3 0 0 0 0 0 0 2.7812 0.3782 -0.1267 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9522 1.3051 0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8693 2.0104 1.1704 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9711 2.2188 -0.9964 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6405 0.5601 0.1526 P 0 0 0 0 0 4 0 0 0 0 0 0 6.3265 0.0137 -1.0116 O 0 0 0 0 0 1 0 0 0 0 0 0 6.4886 1.7916 0.7680 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4983 -0.5177 1.3423 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1681 -0.1439 1.0190 C 0 0 0 0 0 3 0 0 0 0 0 0 1.1122 -1.0190 0.8937 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.6768 -0.7202 -2.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1532 -0.1051 -1.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7314 -0.8146 0.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7263 1.8367 -0.9802 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3992 1.2540 -0.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6482 2.2380 1.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0533 2.9514 1.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4971 1.5519 2.8807 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8360 0.4457 2.5486 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9383 -0.8700 1.8043 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1600 0.5884 1.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8692 -1.1165 -2.4854 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8535 0.3689 -2.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2136 2.4145 1.4526 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9311 -0.5652 2.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5526 0.1278 2.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6898 -1.4378 1.7918 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 1 0 4 23 1 0 4 24 1 0 5 6 1 0 5 9 1 0 5 25 1 0 6 7 1 0 6 26 1 0 6 27 1 0 7 8 1 0 7 28 1 0 7 29 1 0 8 9 1 0 8 30 1 0 8 31 1 0 9 32 1 0 9 33 1 0 10 11 1 0 10 22 1 0 11 12 1 0 11 34 1 0 12 13 1 0 12 35 1 0 13 14 1 0 13 21 1 0 14 15 1 0 14 16 1 0 14 17 1 0 17 18 1 0 17 19 1 0 17 20 1 0 19 36 1 0 20 37 1 0 21 22 1 0 21 38 1 0 22 39 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 39 40 0 0 0 M V30 BEGIN ATOM M V30 1 O -0.154594 -3.543594 -0.001301 0 VAL=1 M V30 2 C -0.547141 -2.434222 -0.420874 0 VAL=3 M V30 3 N -1.739570 -2.112291 -0.828776 0 VAL=2 M V30 4 C -2.058175 -0.727431 -1.160107 0 M V30 5 C -2.909829 -0.115974 -0.010230 0 M V30 6 C -3.429716 1.295193 -0.331953 0 M V30 7 C -3.600821 1.991819 1.032144 0 M V30 8 C -3.040231 1.029746 2.086401 0 M V30 9 C -2.122145 0.088414 1.289649 0 M V30 10 C 0.592209 -1.355041 -0.365880 0 VAL=3 M V30 11 C 1.242094 -0.846510 -1.505845 0 VAL=3 M V30 12 C 2.333952 -0.003481 -1.388155 0 VAL=3 M V30 13 C 2.781202 0.378185 -0.126708 0 VAL=3 M V30 14 C 3.952239 1.305122 0.006763 0 M V30 15 F 3.869344 2.010409 1.170379 0 M V30 16 F 3.971108 2.218850 -0.996384 0 M V30 17 P 5.640481 0.560147 0.152558 0 VAL=4 M V30 18 O 6.326543 0.013699 -1.011601 0 VAL=1 M V30 19 O 6.488629 1.791566 0.767967 0 M V30 20 O 5.498310 -0.517657 1.342266 0 M V30 21 C 2.168125 -0.143874 1.018979 0 VAL=3 M V30 22 C 1.112198 -1.019000 0.893714 0 VAL=3 M V30 23 H -2.676759 -0.720213 -2.080405 0 M V30 24 H -1.153185 -0.105113 -1.330603 0 M V30 25 H -3.731445 -0.814642 0.179014 0 M V30 26 H -2.726278 1.836720 -0.980224 0 M V30 27 H -4.399185 1.253980 -0.859955 0 M V30 28 H -4.648249 2.238002 1.242959 0 M V30 29 H -3.053302 2.951351 1.067951 0 M V30 30 H -2.497084 1.551897 2.880695 0 M V30 31 H -3.835964 0.445734 2.548591 0 M V30 32 H -1.938315 -0.869977 1.804340 0 M V30 33 H -1.160000 0.588378 1.081829 0 M V30 34 H 0.869224 -1.116473 -2.485352 0 M V30 35 H 2.853483 0.368932 -2.279292 0 M V30 36 H 6.213557 2.414496 1.452603 0 M V30 37 H 4.931087 -0.565230 2.126736 0 M V30 38 H 2.552623 0.127770 2.005400 0 M V30 39 H 0.689761 -1.437751 1.791799 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 10 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 23 M V30 7 1 4 24 M V30 8 1 5 6 M V30 9 1 5 9 M V30 10 1 5 25 M V30 11 1 6 7 M V30 12 1 6 26 M V30 13 1 6 27 M V30 14 1 7 8 M V30 15 1 7 28 M V30 16 1 7 29 M V30 17 1 8 9 M V30 18 1 8 30 M V30 19 1 8 31 M V30 20 1 9 32 M V30 21 1 9 33 M V30 22 1 10 11 M V30 23 1 10 22 M V30 24 1 11 12 M V30 25 1 11 34 M V30 26 1 12 13 M V30 27 1 12 35 M V30 28 1 13 14 M V30 29 1 13 21 M V30 30 1 14 15 M V30 31 1 14 16 M V30 32 1 14 17 M V30 33 1 17 18 M V30 34 1 17 19 M V30 35 1 17 20 M V30 36 1 19 36 M V30 37 1 20 37 M V30 38 1 21 22 M V30 39 1 21 38 M V30 40 1 22 39 M V30 END BOND M V30 END CTAB M END [\V3000]

4f6cf18982543ea0dbfce90d9ff92b57c965e06d01e0aa2d3bb3c49d952890e1

[H]C1C([H])C(C(O)NC([H])([H])C2([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])C([H])C([H])C1C(F)F.[H]OP(O)O[H]

[XYZ] 39 P1 H17 C14 N1 O4 F2 O -0.253 -3.574 0.032 C -0.559 -2.437 -0.389 N -1.727 -2.090 -0.853 C -2.046 -0.713 -1.201 C -2.866 -0.120 -0.033 C -3.480 1.260 -0.350 C -3.583 1.977 1.013 C -2.893 1.090 2.069 C -2.025 0.118 1.257 C 0.591 -1.401 -0.334 C 1.117 -0.781 -1.479 C 2.174 0.106 -1.396 C 2.758 0.365 -0.149 C 3.932 1.285 -0.025 F 3.855 1.994 1.172 F 3.962 2.199 -0.996 P 5.651 0.586 0.174 O 6.370 0.018 -0.969 O 6.480 1.834 0.789 O 5.482 -0.490 1.354 C 2.240 -0.247 0.995 C 1.208 -1.164 0.893 H -2.704 -0.750 -2.079 H -1.173 -0.065 -1.437 H -3.702 -0.817 0.213 H -2.786 1.805 -1.011 H -4.447 1.175 -0.850 H -4.635 2.168 1.271 H -3.083 2.956 0.993 H -2.271 1.690 2.738 H -3.635 0.546 2.639 H -1.825 -0.821 1.809 H -1.052 0.588 1.009 H 0.683 -1.016 -2.455 H 2.550 0.590 -2.296 H 6.164 2.405 1.500 H 4.783 -0.504 2.060 H 2.701 -0.014 1.945 H 0.795 -1.647 1.784[\XYZ]

[V2000] ChemNLP 3D 39 39 0 0 0 0 0 0 0 0999 V2000 -0.2526 -3.5745 0.0316 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.5591 -2.4369 -0.3892 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.7267 -2.0896 -0.8525 N 0 0 0 0 0 2 0 0 0 0 0 0 -2.0456 -0.7130 -1.2006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8663 -0.1203 -0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4799 1.2604 -0.3497 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5828 1.9772 1.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8928 1.0903 2.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0245 0.1177 1.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5905 -1.4010 -0.3338 C 0 0 0 0 0 3 0 0 0 0 0 0 1.1172 -0.7808 -1.4791 C 0 0 0 0 0 3 0 0 0 0 0 0 2.1742 0.1060 -1.3961 C 0 0 0 0 0 3 0 0 0 0 0 0 2.7576 0.3647 -0.1491 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9324 1.2852 -0.0246 C 0 0 0 0 0 3 0 0 0 0 0 0 3.8546 1.9940 1.1722 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9617 2.1987 -0.9964 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6512 0.5858 0.1741 P 0 0 0 0 0 0 0 0 0 0 0 0 6.3703 0.0178 -0.9693 O 0 0 0 0 0 1 0 0 0 0 0 0 6.4800 1.8343 0.7895 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4815 -0.4899 1.3535 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2404 -0.2468 0.9946 C 0 0 0 0 0 3 0 0 0 0 0 0 1.2081 -1.1644 0.8929 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.7043 -0.7501 -2.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1734 -0.0650 -1.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7020 -0.8167 0.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7862 1.8053 -1.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4466 1.1753 -0.8499 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6353 2.1676 1.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0829 2.9557 0.9928 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2711 1.6901 2.7377 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6352 0.5460 2.6391 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8251 -0.8214 1.8086 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0516 0.5883 1.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6835 -1.0159 -2.4551 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5497 0.5903 -2.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1642 2.4048 1.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7835 -0.5037 2.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7013 -0.0137 1.9455 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7947 -1.6471 1.7839 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 1 0 4 23 1 0 4 24 1 0 5 6 1 0 5 9 1 0 5 25 1 0 6 7 1 0 6 26 1 0 6 27 1 0 7 8 1 0 7 28 1 0 7 29 1 0 8 9 1 0 8 30 1 0 8 31 1 0 9 32 1 0 9 33 1 0 10 11 1 0 10 22 1 0 11 12 1 0 11 34 1 0 12 13 1 0 12 35 1 0 13 14 1 0 13 21 1 0 14 15 1 0 14 16 1 0 17 18 1 0 17 19 1 0 17 20 1 0 19 36 1 0 20 37 1 0 21 22 1 0 21 38 1 0 22 39 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 39 39 0 0 0 M V30 BEGIN ATOM M V30 1 O -0.252615 -3.574493 0.031564 0 VAL=1 M V30 2 C -0.559052 -2.436940 -0.389204 0 VAL=3 M V30 3 N -1.726725 -2.089593 -0.852518 0 VAL=2 M V30 4 C -2.045624 -0.712965 -1.200590 0 M V30 5 C -2.866344 -0.120337 -0.033076 0 M V30 6 C -3.479857 1.260430 -0.349705 0 M V30 7 C -3.582778 1.977199 1.013483 0 M V30 8 C -2.892793 1.090316 2.068644 0 M V30 9 C -2.024510 0.117702 1.257028 0 M V30 10 C 0.590532 -1.400996 -0.333783 0 VAL=3 M V30 11 C 1.117171 -0.780759 -1.479073 0 VAL=3 M V30 12 C 2.174180 0.105991 -1.396136 0 VAL=3 M V30 13 C 2.757632 0.364727 -0.149096 0 VAL=3 M V30 14 C 3.932420 1.285172 -0.024583 0 VAL=3 M V30 15 F 3.854645 1.993953 1.172209 0 M V30 16 F 3.961660 2.198662 -0.996381 0 M V30 17 P 5.651239 0.585765 0.174068 0 M V30 18 O 6.370321 0.017808 -0.969251 0 VAL=1 M V30 19 O 6.479989 1.834270 0.789492 0 M V30 20 O 5.481548 -0.489920 1.353536 0 M V30 21 C 2.240358 -0.246799 0.994578 0 VAL=3 M V30 22 C 1.208059 -1.164430 0.892890 0 VAL=3 M V30 23 H -2.704314 -0.750088 -2.079450 0 M V30 24 H -1.173426 -0.065014 -1.436964 0 M V30 25 H -3.702049 -0.816725 0.213409 0 M V30 26 H -2.786191 1.805270 -1.011095 0 M V30 27 H -4.446623 1.175298 -0.849936 0 M V30 28 H -4.635264 2.167559 1.271411 0 M V30 29 H -3.082909 2.955703 0.992789 0 M V30 30 H -2.271136 1.690089 2.737654 0 M V30 31 H -3.635231 0.546016 2.639052 0 M V30 32 H -1.825143 -0.821412 1.808603 0 M V30 33 H -1.051579 0.588311 1.008702 0 M V30 34 H 0.683470 -1.015861 -2.455073 0 M V30 35 H 2.549694 0.590332 -2.296002 0 M V30 36 H 6.164212 2.404843 1.499519 0 M V30 37 H 4.783473 -0.503676 2.059926 0 M V30 38 H 2.701325 -0.013726 1.945493 0 M V30 39 H 0.794743 -1.647098 1.783911 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 10 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 23 M V30 7 1 4 24 M V30 8 1 5 6 M V30 9 1 5 9 M V30 10 1 5 25 M V30 11 1 6 7 M V30 12 1 6 26 M V30 13 1 6 27 M V30 14 1 7 8 M V30 15 1 7 28 M V30 16 1 7 29 M V30 17 1 8 9 M V30 18 1 8 30 M V30 19 1 8 31 M V30 20 1 9 32 M V30 21 1 9 33 M V30 22 1 10 11 M V30 23 1 10 22 M V30 24 1 11 12 M V30 25 1 11 34 M V30 26 1 12 13 M V30 27 1 12 35 M V30 28 1 13 14 M V30 29 1 13 21 M V30 30 1 14 15 M V30 31 1 14 16 M V30 32 1 17 18 M V30 33 1 17 19 M V30 34 1 17 20 M V30 35 1 19 36 M V30 36 1 20 37 M V30 37 1 21 22 M V30 38 1 21 38 M V30 39 1 22 39 M V30 END BOND M V30 END CTAB M END [\V3000]

afc620ae0be7d52fd5c3ad30114750d7892b15054a020a9fef6b9031d1e292ec

OP(O)O.[H]C1C([H])C(C(O)NC([H])([H])C2([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])C([H])C([H])C1C(F)F

[XYZ] 37 P1 H15 C14 N1 O4 F2 O -0.072 3.043 2.085 C -0.307 1.906 1.621 N -1.497 1.329 1.687 C -1.691 0.028 1.075 C -2.032 0.199 -0.425 C -2.590 -1.085 -1.056 C -4.093 -1.065 -0.734 C -4.478 0.423 -0.588 C -3.162 1.224 -0.599 C 0.850 1.144 0.937 C 1.554 0.124 1.586 C 2.547 -0.597 0.934 C 2.874 -0.341 -0.402 C 3.889 -1.188 -1.106 F 3.671 -1.029 -2.473 F 3.512 -2.510 -0.873 P 5.877 -0.964 -0.596 O 6.143 0.472 -1.013 O 5.790 -1.236 0.898 O 6.537 -2.041 -1.441 C 2.219 0.726 -1.027 C 1.228 1.450 -0.372 H -2.543 -0.457 1.577 H -0.824 -0.644 1.167 H -1.130 0.530 -0.951 H -2.444 -1.072 -2.143 H -2.107 -1.982 -0.660 H -4.284 -1.595 0.205 H -4.682 -1.558 -1.516 H -5.134 0.735 -1.410 H -5.028 0.582 0.345 H -3.117 1.949 0.222 H -3.061 1.764 -1.547 H 1.314 -0.116 2.621 H 3.076 -1.387 1.458 H 2.468 0.977 -2.055 H 0.730 2.263 -0.897[\XYZ]

[V2000] ChemNLP 3D 37 37 0 0 0 0 0 0 0 0999 V2000 -0.0721 3.0431 2.0849 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.3066 1.9055 1.6209 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.4974 1.3288 1.6871 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.6908 0.0284 1.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0318 0.1987 -0.4254 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5900 -1.0854 -1.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0929 -1.0652 -0.7339 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4782 0.4229 -0.5881 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1622 1.2242 -0.5988 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8496 1.1443 0.9374 C 0 0 0 0 0 3 0 0 0 0 0 0 1.5541 0.1239 1.5858 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5465 -0.5974 0.9344 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8741 -0.3406 -0.4018 C 0 0 0 0 0 3 0 0 0 0 0 0 3.8890 -1.1878 -1.1062 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6712 -1.0288 -2.4727 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5117 -2.5103 -0.8734 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8766 -0.9640 -0.5958 P 0 0 0 0 0 0 0 0 0 0 0 0 6.1426 0.4721 -1.0129 O 0 0 0 0 0 1 0 0 0 0 0 0 5.7895 -1.2359 0.8975 O 0 0 0 0 0 1 0 0 0 0 0 0 6.5370 -2.0411 -1.4406 O 0 0 0 0 0 1 0 0 0 0 0 0 2.2194 0.7259 -1.0271 C 0 0 0 0 0 3 0 0 0 0 0 0 1.2281 1.4495 -0.3720 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.5434 -0.4567 1.5769 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8235 -0.6438 1.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1299 0.5303 -0.9509 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4444 -1.0720 -2.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1072 -1.9824 -0.6602 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2837 -1.5951 0.2054 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6821 -1.5580 -1.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1341 0.7349 -1.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0281 0.5815 0.3453 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1171 1.9495 0.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0612 1.7640 -1.5465 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3143 -0.1159 2.6206 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0757 -1.3872 1.4583 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4678 0.9767 -2.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7297 2.2632 -0.8975 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 1 0 4 23 1 0 4 24 1 0 5 6 1 0 5 9 1 0 5 25 1 0 6 7 1 0 6 26 1 0 6 27 1 0 7 8 1 0 7 28 1 0 7 29 1 0 8 9 1 0 8 30 1 0 8 31 1 0 9 32 1 0 9 33 1 0 10 11 1 0 10 22 1 0 11 12 1 0 11 34 1 0 12 13 1 0 12 35 1 0 13 14 1 0 13 21 1 0 14 15 1 0 14 16 1 0 17 18 1 0 17 19 1 0 17 20 1 0 21 22 1 0 21 36 1 0 22 37 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 37 37 0 0 0 M V30 BEGIN ATOM M V30 1 O -0.072096 3.043106 2.084863 0 VAL=1 M V30 2 C -0.306598 1.905516 1.620870 0 VAL=3 M V30 3 N -1.497369 1.328808 1.687101 0 VAL=2 M V30 4 C -1.690827 0.028368 1.074696 0 M V30 5 C -2.031800 0.198739 -0.425432 0 M V30 6 C -2.590027 -1.085352 -1.056210 0 M V30 7 C -4.092855 -1.065245 -0.733916 0 M V30 8 C -4.478212 0.422912 -0.588138 0 M V30 9 C -3.162229 1.224234 -0.598839 0 M V30 10 C 0.849571 1.144308 0.937429 0 VAL=3 M V30 11 C 1.554094 0.123863 1.585826 0 VAL=3 M V30 12 C 2.546536 -0.597411 0.934357 0 VAL=3 M V30 13 C 2.874096 -0.340572 -0.401814 0 VAL=3 M V30 14 C 3.888958 -1.187826 -1.106249 0 VAL=3 M V30 15 F 3.671186 -1.028799 -2.472654 0 M V30 16 F 3.511706 -2.510257 -0.873435 0 M V30 17 P 5.876604 -0.964005 -0.595832 0 M V30 18 O 6.142629 0.472142 -1.012924 0 VAL=1 M V30 19 O 5.789514 -1.235898 0.897502 0 VAL=1 M V30 20 O 6.536975 -2.041097 -1.440584 0 VAL=1 M V30 21 C 2.219377 0.725927 -1.027109 0 VAL=3 M V30 22 C 1.228089 1.449535 -0.372046 0 VAL=3 M V30 23 H -2.543445 -0.456698 1.576911 0 M V30 24 H -0.823543 -0.643819 1.167211 0 M V30 25 H -1.129934 0.530284 -0.950943 0 M V30 26 H -2.444433 -1.071977 -2.142509 0 M V30 27 H -2.107219 -1.982431 -0.660218 0 M V30 28 H -4.283736 -1.595060 0.205433 0 M V30 29 H -4.682093 -1.557951 -1.516043 0 M V30 30 H -5.134080 0.734883 -1.409995 0 M V30 31 H -5.028079 0.581523 0.345271 0 M V30 32 H -3.117075 1.949453 0.221538 0 M V30 33 H -3.061210 1.764020 -1.546523 0 M V30 34 H 1.314349 -0.115915 2.620584 0 M V30 35 H 3.075716 -1.387217 1.458322 0 M V30 36 H 2.467805 0.976689 -2.054742 0 M V30 37 H 0.729653 2.263220 -0.897486 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 10 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 23 M V30 7 1 4 24 M V30 8 1 5 6 M V30 9 1 5 9 M V30 10 1 5 25 M V30 11 1 6 7 M V30 12 1 6 26 M V30 13 1 6 27 M V30 14 1 7 8 M V30 15 1 7 28 M V30 16 1 7 29 M V30 17 1 8 9 M V30 18 1 8 30 M V30 19 1 8 31 M V30 20 1 9 32 M V30 21 1 9 33 M V30 22 1 10 11 M V30 23 1 10 22 M V30 24 1 11 12 M V30 25 1 11 34 M V30 26 1 12 13 M V30 27 1 12 35 M V30 28 1 13 14 M V30 29 1 13 21 M V30 30 1 14 15 M V30 31 1 14 16 M V30 32 1 17 18 M V30 33 1 17 19 M V30 34 1 17 20 M V30 35 1 21 22 M V30 36 1 21 36 M V30 37 1 22 37 M V30 END BOND M V30 END CTAB M END [\V3000]

fb395ffb53412d0d2fd6372743eb04f75a7bea72c86f8282488597a51a3b6c64

OP(O)O.[H].[H]C1C([H])C(C(O)NC([H])C2([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])C([H])C([H])C1C(F)F

[XYZ] 37 P1 H15 C14 N1 O4 F2 O 0.155 3.110 2.326 C -0.162 2.047 1.686 N -1.345 1.597 1.396 C -1.651 0.180 0.968 C -2.445 0.510 -0.290 C -2.467 -0.539 -1.352 C -3.823 -1.151 -1.473 C -4.787 -0.160 -0.708 C -3.878 0.959 -0.008 C 0.998 1.226 1.011 C 2.113 0.664 1.697 C 3.031 -0.223 1.114 C 2.922 -0.403 -0.285 C 3.905 -1.330 -0.989 F 3.751 -1.179 -2.431 F 3.369 -2.573 -0.971 P 5.811 -1.008 -0.565 O 6.044 0.406 -0.923 O 5.836 -1.490 0.902 O 6.593 -1.900 -1.604 C 1.845 0.208 -0.957 C 1.033 1.196 -0.377 H -2.291 -0.322 1.796 H -0.647 -0.433 0.846 H -1.898 1.340 -0.741 H -2.033 -0.242 -2.310 H -1.773 -1.271 -0.949 H -3.853 -2.063 -0.880 H -4.083 -1.399 -2.512 H -5.493 0.204 -1.487 H -5.428 -0.604 0.038 H -4.074 1.058 1.061 H -4.069 1.889 -0.519 H 2.125 1.034 2.709 H 3.919 -0.443 1.573 H 2.016 0.160 -2.023 H 0.288 1.672 -1.067[\XYZ]

[V2000] ChemNLP 3D 37 36 0 0 0 0 0 0 0 0999 V2000 0.1548 3.1100 2.3256 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.1623 2.0466 1.6857 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.3448 1.5971 1.3963 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.6513 0.1804 0.9682 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.4446 0.5104 -0.2898 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4665 -0.5386 -1.3518 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8232 -1.1507 -1.4732 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7870 -0.1603 -0.7079 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8777 0.9587 -0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9981 1.2258 1.0113 C 0 0 0 0 0 3 0 0 0 0 0 0 2.1134 0.6638 1.6968 C 0 0 0 0 0 3 0 0 0 0 0 0 3.0313 -0.2226 1.1142 C 0 0 0 0 0 3 0 0 0 0 0 0 2.9224 -0.4033 -0.2852 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9051 -1.3304 -0.9893 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7513 -1.1788 -2.4311 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3695 -2.5730 -0.9712 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8107 -1.0079 -0.5645 P 0 0 0 0 0 0 0 0 0 0 0 0 6.0435 0.4056 -0.9232 O 0 0 0 0 0 1 0 0 0 0 0 0 5.8365 -1.4902 0.9019 O 0 0 0 0 0 1 0 0 0 0 0 0 6.5927 -1.8995 -1.6041 O 0 0 0 0 0 1 0 0 0 0 0 0 1.8450 0.2081 -0.9567 C 0 0 0 0 0 3 0 0 0 0 0 0 1.0331 1.1962 -0.3774 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.2910 -0.3218 1.7962 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6466 -0.4332 0.8456 H 0 0 0 0 0 15 0 0 0 0 0 0 -1.8980 1.3397 -0.7411 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0333 -0.2421 -2.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7734 -1.2713 -0.9493 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8532 -2.0626 -0.8797 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0834 -1.3986 -2.5118 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4929 0.2039 -1.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4281 -0.6037 0.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0739 1.0580 1.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0692 1.8894 -0.5187 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1250 1.0341 2.7089 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9194 -0.4434 1.5731 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0159 0.1602 -2.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2878 1.6722 -1.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 1 0 4 23 1 0 5 6 1 0 5 9 1 0 5 25 1 0 6 7 1 0 6 26 1 0 6 27 1 0 7 8 1 0 7 28 1 0 7 29 1 0 8 9 1 0 8 30 1 0 8 31 1 0 9 32 1 0 9 33 1 0 10 11 1 0 10 22 1 0 11 12 1 0 11 34 1 0 12 13 1 0 12 35 1 0 13 14 1 0 13 21 1 0 14 15 1 0 14 16 1 0 17 18 1 0 17 19 1 0 17 20 1 0 21 22 1 0 21 36 1 0 22 37 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 37 36 0 0 0 M V30 BEGIN ATOM M V30 1 O 0.154776 3.110011 2.325552 0 VAL=1 M V30 2 C -0.162298 2.046631 1.685711 0 VAL=3 M V30 3 N -1.344777 1.597105 1.396266 0 VAL=2 M V30 4 C -1.651338 0.180374 0.968220 0 VAL=3 M V30 5 C -2.444638 0.510392 -0.289844 0 M V30 6 C -2.466523 -0.538629 -1.351754 0 M V30 7 C -3.823181 -1.150745 -1.473152 0 M V30 8 C -4.787009 -0.160300 -0.707922 0 M V30 9 C -3.877749 0.958738 -0.008302 0 M V30 10 C 0.998093 1.225764 1.011296 0 VAL=3 M V30 11 C 2.113435 0.663760 1.696772 0 VAL=3 M V30 12 C 3.031314 -0.222647 1.114196 0 VAL=3 M V30 13 C 2.922435 -0.403289 -0.285187 0 VAL=3 M V30 14 C 3.905108 -1.330447 -0.989349 0 VAL=3 M V30 15 F 3.751347 -1.178803 -2.431053 0 M V30 16 F 3.369490 -2.572975 -0.971229 0 M V30 17 P 5.810687 -1.007904 -0.564538 0 M V30 18 O 6.043548 0.405569 -0.923211 0 VAL=1 M V30 19 O 5.836461 -1.490244 0.901928 0 VAL=1 M V30 20 O 6.592664 -1.899544 -1.604114 0 VAL=1 M V30 21 C 1.844985 0.208140 -0.956716 0 VAL=3 M V30 22 C 1.033073 1.196199 -0.377397 0 VAL=3 M V30 23 H -2.291015 -0.321793 1.796236 0 M V30 24 H -0.646558 -0.433176 0.845620 0 VAL=-1 M V30 25 H -1.898029 1.339653 -0.741122 0 M V30 26 H -2.033313 -0.242082 -2.310467 0 M V30 27 H -1.773398 -1.271268 -0.949332 0 M V30 28 H -3.853237 -2.062607 -0.879723 0 M V30 29 H -4.083383 -1.398579 -2.511762 0 M V30 30 H -5.492906 0.203897 -1.486685 0 M V30 31 H -5.428149 -0.603706 0.037738 0 M V30 32 H -4.073875 1.057996 1.061478 0 M V30 33 H -4.069240 1.889363 -0.518681 0 M V30 34 H 2.124962 1.034133 2.708871 0 M V30 35 H 3.919443 -0.443383 1.573067 0 M V30 36 H 2.015858 0.160192 -2.022819 0 M V30 37 H 0.287779 1.672239 -1.067239 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 10 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 23 M V30 7 1 5 6 M V30 8 1 5 9 M V30 9 1 5 25 M V30 10 1 6 7 M V30 11 1 6 26 M V30 12 1 6 27 M V30 13 1 7 8 M V30 14 1 7 28 M V30 15 1 7 29 M V30 16 1 8 9 M V30 17 1 8 30 M V30 18 1 8 31 M V30 19 1 9 32 M V30 20 1 9 33 M V30 21 1 10 11 M V30 22 1 10 22 M V30 23 1 11 12 M V30 24 1 11 34 M V30 25 1 12 13 M V30 26 1 12 35 M V30 27 1 13 14 M V30 28 1 13 21 M V30 29 1 14 15 M V30 30 1 14 16 M V30 31 1 17 18 M V30 32 1 17 19 M V30 33 1 17 20 M V30 34 1 21 22 M V30 35 1 21 36 M V30 36 1 22 37 M V30 END BOND M V30 END CTAB M END [\V3000]

8cf5bed62e4d4639971edc9a6788a3dcbac504988737733034be6a57fcc6f7aa

OP(O)O.[H]C1C([H])C(C(O)NC([H])([H])C2([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])C([H])C([H])C1C(F)F

[XYZ] 37 P1 H15 C14 N1 O4 F2 O -0.048 3.322 2.026 C -0.114 2.100 1.671 N -1.198 1.374 1.631 C -1.347 0.011 1.067 C -1.965 0.134 -0.377 C -2.681 -1.122 -0.913 C -4.276 -1.008 -0.798 C -4.371 0.621 -0.887 C -2.989 1.243 -0.566 C 1.105 1.238 0.976 C 1.493 0.005 1.599 C 2.416 -0.897 0.953 C 2.766 -0.639 -0.357 C 3.716 -1.600 -1.132 F 3.406 -1.652 -2.562 F 3.530 -2.841 -0.766 P 5.759 -0.740 -0.557 O 5.150 0.675 -0.474 O 6.094 -1.538 0.732 O 6.769 -0.896 -1.711 C 2.385 0.560 -1.045 C 1.487 1.445 -0.403 H -2.010 -0.561 1.771 H -0.440 -0.535 0.981 H -1.055 0.404 -0.960 H -2.445 -1.227 -1.978 H -2.286 -1.938 -0.312 H -4.777 -1.530 0.010 H -4.699 -1.549 -1.602 H -4.673 0.855 -1.921 H -5.102 1.091 -0.243 H -2.922 1.891 0.292 H -2.862 1.839 -1.517 H 1.189 -0.211 2.623 H 2.662 -1.765 1.561 H 2.689 0.632 -2.103 H 1.219 2.262 -0.995[\XYZ]

[V2000] ChemNLP 3D 37 37 0 0 0 0 0 0 0 0999 V2000 -0.0484 3.3216 2.0261 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.1144 2.1001 1.6713 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.1977 1.3744 1.6305 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.3474 0.0111 1.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9648 0.1341 -0.3765 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6813 -1.1221 -0.9128 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2762 -1.0081 -0.7979 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3713 0.6206 -0.8871 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9891 1.2432 -0.5659 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1049 1.2381 0.9763 C 0 0 0 0 0 3 0 0 0 0 0 0 1.4926 0.0047 1.5985 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4162 -0.8973 0.9529 C 0 0 0 0 0 3 0 0 0 0 0 0 2.7655 -0.6388 -0.3569 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7160 -1.6002 -1.1317 C 0 0 0 0 0 3 0 0 0 0 0 0 3.4058 -1.6523 -2.5617 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5300 -2.8412 -0.7661 F 0 0 0 0 0 0 0 0 0 0 0 0 5.7592 -0.7404 -0.5570 P 0 0 0 0 0 0 0 0 0 0 0 0 5.1496 0.6753 -0.4736 O 0 0 0 0 0 1 0 0 0 0 0 0 6.0940 -1.5381 0.7317 O 0 0 0 0 0 1 0 0 0 0 0 0 6.7691 -0.8961 -1.7106 O 0 0 0 0 0 1 0 0 0 0 0 0 2.3855 0.5600 -1.0453 C 0 0 0 0 0 3 0 0 0 0 0 0 1.4869 1.4448 -0.4032 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.0101 -0.5612 1.7709 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4402 -0.5351 0.9814 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0551 0.4043 -0.9604 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4454 -1.2270 -1.9775 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2856 -1.9379 -0.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7773 -1.5295 0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6988 -1.5485 -1.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6732 0.8551 -1.9213 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1017 1.0913 -0.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9219 1.8910 0.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8618 1.8390 -1.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1892 -0.2108 2.6227 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6620 -1.7648 1.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6888 0.6323 -2.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2186 2.2620 -0.9945 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 1 0 4 23 1 0 4 24 1 0 5 6 1 0 5 9 1 0 5 25 1 0 6 7 1 0 6 26 1 0 6 27 1 0 7 8 1 0 7 28 1 0 7 29 1 0 8 9 1 0 8 30 1 0 8 31 1 0 9 32 1 0 9 33 1 0 10 11 1 0 10 22 1 0 11 12 1 0 11 34 1 0 12 13 1 0 12 35 1 0 13 14 1 0 13 21 1 0 14 15 1 0 14 16 1 0 17 18 1 0 17 19 1 0 17 20 1 0 21 22 1 0 21 36 1 0 22 37 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 37 37 0 0 0 M V30 BEGIN ATOM M V30 1 O -0.048419 3.321584 2.026090 0 VAL=1 M V30 2 C -0.114415 2.100076 1.671335 0 VAL=3 M V30 3 N -1.197663 1.374401 1.630520 0 VAL=2 M V30 4 C -1.347427 0.011149 1.066773 0 M V30 5 C -1.964776 0.134059 -0.376545 0 M V30 6 C -2.681348 -1.122071 -0.912797 0 M V30 7 C -4.276241 -1.008150 -0.797856 0 M V30 8 C -4.371254 0.620560 -0.887133 0 M V30 9 C -2.989059 1.243206 -0.565857 0 M V30 10 C 1.104926 1.238149 0.976277 0 VAL=3 M V30 11 C 1.492558 0.004682 1.598545 0 VAL=3 M V30 12 C 2.416190 -0.897325 0.952935 0 VAL=3 M V30 13 C 2.765527 -0.638834 -0.356936 0 VAL=3 M V30 14 C 3.716025 -1.600169 -1.131740 0 VAL=3 M V30 15 F 3.405844 -1.652340 -2.561664 0 M V30 16 F 3.530038 -2.841206 -0.766054 0 M V30 17 P 5.759250 -0.740352 -0.556967 0 M V30 18 O 5.149647 0.675314 -0.473553 0 VAL=1 M V30 19 O 6.094019 -1.538072 0.731670 0 VAL=1 M V30 20 O 6.769082 -0.896071 -1.710578 0 VAL=1 M V30 21 C 2.385465 0.559959 -1.045290 0 VAL=3 M V30 22 C 1.486936 1.444803 -0.403240 0 VAL=3 M V30 23 H -2.010068 -0.561155 1.770909 0 M V30 24 H -0.440227 -0.535103 0.981385 0 M V30 25 H -1.055108 0.404303 -0.960429 0 M V30 26 H -2.445421 -1.226992 -1.977509 0 M V30 27 H -2.285620 -1.937931 -0.311720 0 M V30 28 H -4.777335 -1.529510 0.009974 0 M V30 29 H -4.698782 -1.548547 -1.602195 0 M V30 30 H -4.673158 0.855138 -1.921279 0 M V30 31 H -5.101729 1.091348 -0.243116 0 M V30 32 H -2.921917 1.890965 0.292007 0 M V30 33 H -2.861805 1.838962 -1.517325 0 M V30 34 H 1.189174 -0.210799 2.622680 0 M V30 35 H 2.662041 -1.764805 1.560972 0 M V30 36 H 2.688842 0.632252 -2.103253 0 M V30 37 H 1.218598 2.261997 -0.994517 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 10 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 23 M V30 7 1 4 24 M V30 8 1 5 6 M V30 9 1 5 9 M V30 10 1 5 25 M V30 11 1 6 7 M V30 12 1 6 26 M V30 13 1 6 27 M V30 14 1 7 8 M V30 15 1 7 28 M V30 16 1 7 29 M V30 17 1 8 9 M V30 18 1 8 30 M V30 19 1 8 31 M V30 20 1 9 32 M V30 21 1 9 33 M V30 22 1 10 11 M V30 23 1 10 22 M V30 24 1 11 12 M V30 25 1 11 34 M V30 26 1 12 13 M V30 27 1 12 35 M V30 28 1 13 14 M V30 29 1 13 21 M V30 30 1 14 15 M V30 31 1 14 16 M V30 32 1 17 18 M V30 33 1 17 19 M V30 34 1 17 20 M V30 35 1 21 22 M V30 36 1 21 36 M V30 37 1 22 37 M V30 END BOND M V30 END CTAB M END [\V3000]

b5f345ae7d5ac09f0f89e2653642590439f65ec25bc08e43e38556d7e9568c1e

OP(O)O.[H]C1C([H])C(C(O)NC([H])([H])C2([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])C([H])C([H])C1C(F)F

[XYZ] 37 P1 H15 C14 N1 O4 F2 O -0.340 3.368 1.703 C -0.370 2.157 1.453 N -1.517 1.500 1.766 C -1.620 0.092 1.472 C -2.047 -0.148 -0.096 C -2.812 -1.499 -0.460 C -4.329 -1.097 -0.593 C -4.195 0.289 -1.273 C -3.102 0.944 -0.498 C 0.870 1.380 0.918 C 1.570 0.322 1.560 C 2.627 -0.293 0.878 C 2.904 -0.231 -0.512 C 3.930 -1.185 -1.223 F 3.597 -0.857 -2.602 F 3.394 -2.393 -1.012 P 5.929 -1.173 -0.602 O 5.840 0.257 -0.014 O 5.891 -2.228 0.492 O 6.788 -1.556 -1.810 C 2.446 1.010 -1.008 C 1.363 1.673 -0.344 H -2.482 -0.317 1.994 H -0.749 -0.508 1.660 H -1.151 -0.122 -0.742 H -2.386 -2.005 -1.331 H -2.759 -2.230 0.337 H -4.764 -1.083 0.417 H -4.975 -1.806 -1.120 H -3.835 0.174 -2.274 H -5.086 0.921 -1.226 H -3.441 1.536 0.373 H -2.631 1.665 -1.138 H 1.307 0.103 2.584 H 3.235 -1.065 1.325 H 2.737 1.589 -1.917 H 0.912 2.454 -1.020[\XYZ]

[V2000] ChemNLP 3D 37 37 0 0 0 0 0 0 0 0999 V2000 -0.3398 3.3683 1.7031 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.3698 2.1570 1.4529 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.5175 1.5001 1.7662 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.6201 0.0921 1.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0474 -0.1478 -0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8122 -1.4990 -0.4603 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3294 -1.0968 -0.5929 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1953 0.2885 -1.2726 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1022 0.9438 -0.4978 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8701 1.3804 0.9176 C 0 0 0 0 0 3 0 0 0 0 0 0 1.5696 0.3219 1.5603 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6269 -0.2927 0.8775 C 0 0 0 0 0 3 0 0 0 0 0 0 2.9037 -0.2308 -0.5122 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9296 -1.1851 -1.2232 C 0 0 0 0 0 3 0 0 0 0 0 0 3.5969 -0.8567 -2.6020 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3942 -2.3933 -1.0124 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9286 -1.1734 -0.6015 P 0 0 0 0 0 0 0 0 0 0 0 0 5.8398 0.2572 -0.0137 O 0 0 0 0 0 1 0 0 0 0 0 0 5.8909 -2.2276 0.4916 O 0 0 0 0 0 1 0 0 0 0 0 0 6.7882 -1.5556 -1.8098 O 0 0 0 0 0 1 0 0 0 0 0 0 2.4459 1.0099 -1.0076 C 0 0 0 0 0 3 0 0 0 0 0 0 1.3630 1.6734 -0.3437 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.4817 -0.3172 1.9938 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7491 -0.5085 1.6597 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1514 -0.1224 -0.7417 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3863 -2.0048 -1.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7588 -2.2300 0.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7637 -1.0827 0.4167 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9746 -1.8062 -1.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8347 0.1744 -2.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0862 0.9213 -1.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4412 1.5359 0.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6307 1.6653 -1.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3073 0.1028 2.5842 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2346 -1.0651 1.3251 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7367 1.5886 -1.9166 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9123 2.4540 -1.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 1 0 4 23 1 0 4 24 1 0 5 6 1 0 5 9 1 0 5 25 1 0 6 7 1 0 6 26 1 0 6 27 1 0 7 8 1 0 7 28 1 0 7 29 1 0 8 9 1 0 8 30 1 0 8 31 1 0 9 32 1 0 9 33 1 0 10 11 1 0 10 22 1 0 11 12 1 0 11 34 1 0 12 13 1 0 12 35 1 0 13 14 1 0 13 21 1 0 14 15 1 0 14 16 1 0 17 18 1 0 17 19 1 0 17 20 1 0 21 22 1 0 21 36 1 0 22 37 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 37 37 0 0 0 M V30 BEGIN ATOM M V30 1 O -0.339780 3.368293 1.703143 0 VAL=1 M V30 2 C -0.369757 2.157006 1.452942 0 VAL=3 M V30 3 N -1.517467 1.500054 1.766223 0 VAL=2 M V30 4 C -1.620130 0.092122 1.471957 0 M V30 5 C -2.047404 -0.147837 -0.096294 0 M V30 6 C -2.812163 -1.498974 -0.460272 0 M V30 7 C -4.329444 -1.096814 -0.592915 0 M V30 8 C -4.195296 0.288529 -1.272632 0 M V30 9 C -3.102231 0.943776 -0.497842 0 M V30 10 C 0.870149 1.380410 0.917629 0 VAL=3 M V30 11 C 1.569647 0.321878 1.560350 0 VAL=3 M V30 12 C 2.626942 -0.292748 0.877519 0 VAL=3 M V30 13 C 2.903739 -0.230776 -0.512190 0 VAL=3 M V30 14 C 3.929585 -1.185068 -1.223233 0 VAL=3 M V30 15 F 3.596876 -0.856744 -2.601957 0 M V30 16 F 3.394152 -2.393325 -1.012406 0 M V30 17 P 5.928598 -1.173367 -0.601517 0 M V30 18 O 5.839807 0.257199 -0.013695 0 VAL=1 M V30 19 O 5.890928 -2.227574 0.491617 0 VAL=1 M V30 20 O 6.788185 -1.555578 -1.809775 0 VAL=1 M V30 21 C 2.445854 1.009941 -1.007579 0 VAL=3 M V30 22 C 1.363045 1.673386 -0.343729 0 VAL=3 M V30 23 H -2.481669 -0.317201 1.993786 0 M V30 24 H -0.749065 -0.508469 1.659713 0 M V30 25 H -1.151416 -0.122367 -0.741706 0 M V30 26 H -2.386292 -2.004768 -1.330605 0 M V30 27 H -2.758840 -2.229981 0.337083 0 M V30 28 H -4.763732 -1.082733 0.416654 0 M V30 29 H -4.974589 -1.806172 -1.119785 0 M V30 30 H -3.834725 0.174426 -2.274019 0 M V30 31 H -5.086245 0.921263 -1.226287 0 M V30 32 H -3.441229 1.535925 0.373250 0 M V30 33 H -2.630676 1.665302 -1.138431 0 M V30 34 H 1.307260 0.102840 2.584225 0 M V30 35 H 3.234643 -1.065055 1.325079 0 M V30 36 H 2.736695 1.588551 -1.916573 0 M V30 37 H 0.912288 2.454041 -1.019938 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 10 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 23 M V30 7 1 4 24 M V30 8 1 5 6 M V30 9 1 5 9 M V30 10 1 5 25 M V30 11 1 6 7 M V30 12 1 6 26 M V30 13 1 6 27 M V30 14 1 7 8 M V30 15 1 7 28 M V30 16 1 7 29 M V30 17 1 8 9 M V30 18 1 8 30 M V30 19 1 8 31 M V30 20 1 9 32 M V30 21 1 9 33 M V30 22 1 10 11 M V30 23 1 10 22 M V30 24 1 11 12 M V30 25 1 11 34 M V30 26 1 12 13 M V30 27 1 12 35 M V30 28 1 13 14 M V30 29 1 13 21 M V30 30 1 14 15 M V30 31 1 14 16 M V30 32 1 17 18 M V30 33 1 17 19 M V30 34 1 17 20 M V30 35 1 21 22 M V30 36 1 21 36 M V30 37 1 22 37 M V30 END BOND M V30 END CTAB M END [\V3000]

2cc5d0404e1bb7cf4f239d6d270fde668abb65f725f3f9303789c86771b31613

OP(O)O.[H].[H].[H].[H].[H].[H]C1C([H])C(C(O)NC([H])([H])C2([H])C([H])CCC2([H])[H])C([H])C([H])C1C(F)F

[XYZ] 37 P1 H15 C14 N1 O4 F2 O -0.065 3.254 1.873 C -0.302 2.081 1.524 N -1.516 1.522 1.599 C -1.693 0.144 1.181 C -2.172 0.108 -0.278 C -2.792 -1.246 -0.733 C -4.265 -1.236 -0.347 C -4.735 0.296 -0.856 C -3.386 1.110 -0.521 C 0.866 1.243 0.921 C 1.542 0.182 1.536 C 2.546 -0.553 0.835 C 2.922 -0.297 -0.504 C 4.002 -1.101 -1.161 F 3.994 -0.703 -2.569 F 3.449 -2.418 -1.175 P 5.986 -1.107 -0.487 O 6.319 0.472 -0.444 O 5.793 -1.911 0.926 O 6.611 -1.891 -1.699 C 2.227 0.764 -1.098 C 1.197 1.429 -0.465 H -2.437 -0.325 1.824 H -0.791 -0.482 1.343 H -1.341 0.406 -0.976 H -2.767 -1.295 -1.855 H -2.302 -2.104 -0.335 H -4.373 -1.321 0.870 H -4.834 -2.102 -0.920 H -4.960 0.287 -2.117 H -5.816 0.696 -0.270 H -3.601 1.697 0.503 H -3.193 1.888 -1.326 H 1.325 -0.163 2.577 H 3.111 -1.361 1.332 H 2.503 1.051 -2.095 H 0.691 2.233 -1.060[\XYZ]

[V2000] ChemNLP 3D 37 32 0 0 0 0 0 0 0 0999 V2000 -0.0646 3.2537 1.8735 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.3016 2.0807 1.5244 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.5160 1.5220 1.5990 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.6926 0.1436 1.1813 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1716 0.1077 -0.2778 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7921 -1.2462 -0.7327 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2645 -1.2364 -0.3466 C 0 0 0 0 0 2 0 0 0 0 0 0 -4.7355 0.2958 -0.8563 C 0 0 0 0 0 2 0 0 0 0 0 0 -3.3862 1.1100 -0.5212 C 0 0 0 0 0 3 0 0 0 0 0 0 0.8658 1.2434 0.9211 C 0 0 0 0 0 3 0 0 0 0 0 0 1.5421 0.1822 1.5357 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5458 -0.5534 0.8348 C 0 0 0 0 0 3 0 0 0 0 0 0 2.9220 -0.2975 -0.5042 C 0 0 0 0 0 3 0 0 0 0 0 0 4.0016 -1.1014 -1.1609 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9937 -0.7025 -2.5687 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4494 -2.4183 -1.1752 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9862 -1.1069 -0.4870 P 0 0 0 0 0 0 0 0 0 0 0 0 6.3192 0.4720 -0.4440 O 0 0 0 0 0 1 0 0 0 0 0 0 5.7932 -1.9105 0.9258 O 0 0 0 0 0 1 0 0 0 0 0 0 6.6107 -1.8906 -1.6985 O 0 0 0 0 0 1 0 0 0 0 0 0 2.2266 0.7636 -1.0983 C 0 0 0 0 0 3 0 0 0 0 0 0 1.1969 1.4287 -0.4652 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.4371 -0.3251 1.8235 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7911 -0.4820 1.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3413 0.4055 -0.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7674 -1.2952 -1.8549 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3020 -2.1043 -0.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3726 -1.3213 0.8705 H 0 0 0 0 0 15 0 0 0 0 0 0 -4.8338 -2.1017 -0.9200 H 0 0 0 0 0 15 0 0 0 0 0 0 -4.9603 0.2866 -2.1175 H 0 0 0 0 0 15 0 0 0 0 0 0 -5.8163 0.6965 -0.2697 H 0 0 0 0 0 15 0 0 0 0 0 0 -3.6011 1.6969 0.5025 H 0 0 0 0 0 15 0 0 0 0 0 0 -3.1935 1.8875 -1.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3255 -0.1627 2.5767 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1114 -1.3615 1.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5025 1.0510 -2.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6914 2.2329 -1.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 1 0 4 23 1 0 4 24 1 0 5 6 1 0 5 9 1 0 5 25 1 0 6 7 1 0 6 26 1 0 6 27 1 0 7 8 1 0 8 9 1 0 9 33 1 0 10 11 1 0 10 22 1 0 11 12 1 0 11 34 1 0 12 13 1 0 12 35 1 0 13 14 1 0 13 21 1 0 14 15 1 0 14 16 1 0 17 18 1 0 17 19 1 0 17 20 1 0 21 22 1 0 21 36 1 0 22 37 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 37 32 0 0 0 M V30 BEGIN ATOM M V30 1 O -0.064636 3.253722 1.873461 0 VAL=1 M V30 2 C -0.301599 2.080703 1.524363 0 VAL=3 M V30 3 N -1.516049 1.521996 1.598964 0 VAL=2 M V30 4 C -1.692648 0.143632 1.181253 0 M V30 5 C -2.171618 0.107664 -0.277770 0 M V30 6 C -2.792064 -1.246197 -0.732715 0 M V30 7 C -4.264505 -1.236420 -0.346563 0 VAL=2 M V30 8 C -4.735478 0.295806 -0.856322 0 VAL=2 M V30 9 C -3.386238 1.110042 -0.521190 0 VAL=3 M V30 10 C 0.865829 1.243379 0.921098 0 VAL=3 M V30 11 C 1.542115 0.182182 1.535695 0 VAL=3 M V30 12 C 2.545845 -0.553411 0.834762 0 VAL=3 M V30 13 C 2.922042 -0.297489 -0.504152 0 VAL=3 M V30 14 C 4.001645 -1.101380 -1.160851 0 VAL=3 M V30 15 F 3.993717 -0.702520 -2.568660 0 M V30 16 F 3.449437 -2.418303 -1.175195 0 M V30 17 P 5.986157 -1.106921 -0.486987 0 M V30 18 O 6.319234 0.472015 -0.443998 0 VAL=1 M V30 19 O 5.793217 -1.910547 0.925793 0 VAL=1 M V30 20 O 6.610680 -1.890567 -1.698545 0 VAL=1 M V30 21 C 2.226569 0.763631 -1.098336 0 VAL=3 M V30 22 C 1.196915 1.428691 -0.465236 0 VAL=3 M V30 23 H -2.437110 -0.325085 1.823520 0 M V30 24 H -0.791067 -0.482007 1.342804 0 M V30 25 H -1.341294 0.405549 -0.975985 0 M V30 26 H -2.767439 -1.295220 -1.854908 0 M V30 27 H -2.301954 -2.104325 -0.334992 0 M V30 28 H -4.372604 -1.321330 0.870495 0 VAL=-1 M V30 29 H -4.833753 -2.101686 -0.920034 0 VAL=-1 M V30 30 H -4.960257 0.286564 -2.117469 0 VAL=-1 M V30 31 H -5.816299 0.696485 -0.269746 0 VAL=-1 M V30 32 H -3.601093 1.696856 0.502510 0 VAL=-1 M V30 33 H -3.193456 1.887523 -1.325817 0 M V30 34 H 1.325460 -0.162728 2.576678 0 M V30 35 H 3.111420 -1.361483 1.331545 0 M V30 36 H 2.502540 1.051041 -2.095488 0 M V30 37 H 0.691422 2.232915 -1.059659 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 10 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 23 M V30 7 1 4 24 M V30 8 1 5 6 M V30 9 1 5 9 M V30 10 1 5 25 M V30 11 1 6 7 M V30 12 1 6 26 M V30 13 1 6 27 M V30 14 1 7 8 M V30 15 1 8 9 M V30 16 1 9 33 M V30 17 1 10 11 M V30 18 1 10 22 M V30 19 1 11 12 M V30 20 1 11 34 M V30 21 1 12 13 M V30 22 1 12 35 M V30 23 1 13 14 M V30 24 1 13 21 M V30 25 1 14 15 M V30 26 1 14 16 M V30 27 1 17 18 M V30 28 1 17 19 M V30 29 1 17 20 M V30 30 1 21 22 M V30 31 1 21 36 M V30 32 1 22 37 M V30 END BOND M V30 END CTAB M END [\V3000]

dce16c6ddb842c3d33baf058d07e18ed742cd217ad1632dd8ae9d9fe287ee791

OP(O)O.[H].[H]C1C([H])C(C(O)NC([H])C2([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])C([H])C([H])C1C(F)F

[XYZ] 37 P1 H15 C14 N1 O4 F2 O -0.230 2.965 2.084 C -0.240 1.831 1.589 N -1.374 1.136 1.481 C -1.428 -0.121 0.741 C -2.268 0.149 -0.623 C -3.032 -1.038 -1.138 C -4.401 -1.042 -0.427 C -4.790 0.472 -0.496 C -3.474 1.223 -0.412 C 1.002 1.223 0.989 C 1.941 0.413 1.659 C 2.919 -0.346 0.972 C 2.987 -0.250 -0.412 C 3.995 -1.088 -1.200 F 3.763 -0.723 -2.534 F 3.494 -2.381 -1.014 P 5.934 -1.038 -0.501 O 6.473 0.306 -0.954 O 5.701 -1.300 0.965 O 6.601 -2.272 -1.183 C 2.075 0.626 -1.128 C 1.111 1.335 -0.437 H -2.041 -0.865 1.344 H -0.424 -0.653 0.380 H -1.615 0.537 -1.501 H -3.149 -1.013 -2.288 H -2.479 -2.014 -0.925 H -4.363 -1.417 0.643 H -5.143 -1.665 -1.042 H -5.433 0.760 -1.363 H -5.535 0.688 0.374 H -3.384 1.788 0.551 H -3.445 1.965 -1.194 H 1.822 0.259 2.716 H 3.566 -0.995 1.583 H 2.081 0.642 -2.255 H 0.460 2.031 -0.938[\XYZ]

[V2000] ChemNLP 3D 37 36 0 0 0 0 0 0 0 0999 V2000 -0.2300 2.9651 2.0844 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.2398 1.8307 1.5888 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.3739 1.1360 1.4806 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.4283 -0.1209 0.7411 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.2681 0.1491 -0.6229 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0320 -1.0380 -1.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4011 -1.0423 -0.4271 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7899 0.4720 -0.4962 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4738 1.2230 -0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0020 1.2231 0.9890 C 0 0 0 0 0 3 0 0 0 0 0 0 1.9414 0.4130 1.6588 C 0 0 0 0 0 3 0 0 0 0 0 0 2.9188 -0.3462 0.9719 C 0 0 0 0 0 3 0 0 0 0 0 0 2.9874 -0.2500 -0.4117 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9947 -1.0881 -1.1997 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7631 -0.7229 -2.5343 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4942 -2.3809 -1.0136 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9335 -1.0377 -0.5010 P 0 0 0 0 0 0 0 0 0 0 0 0 6.4727 0.3064 -0.9545 O 0 0 0 0 0 1 0 0 0 0 0 0 5.7009 -1.3001 0.9653 O 0 0 0 0 0 1 0 0 0 0 0 0 6.6009 -2.2719 -1.1832 O 0 0 0 0 0 1 0 0 0 0 0 0 2.0751 0.6260 -1.1283 C 0 0 0 0 0 3 0 0 0 0 0 0 1.1114 1.3348 -0.4371 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.0406 -0.8653 1.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4238 -0.6528 0.3800 H 0 0 0 0 0 15 0 0 0 0 0 0 -1.6154 0.5365 -1.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1488 -1.0131 -2.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4790 -2.0137 -0.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3631 -1.4166 0.6435 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1434 -1.6651 -1.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4332 0.7599 -1.3629 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5349 0.6879 0.3736 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3836 1.7882 0.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4449 1.9650 -1.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8225 0.2587 2.7158 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5662 -0.9947 1.5832 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0805 0.6424 -2.2545 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4598 2.0314 -0.9382 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 1 0 4 23 1 0 5 6 1 0 5 9 1 0 5 25 1 0 6 7 1 0 6 26 1 0 6 27 1 0 7 8 1 0 7 28 1 0 7 29 1 0 8 9 1 0 8 30 1 0 8 31 1 0 9 32 1 0 9 33 1 0 10 11 1 0 10 22 1 0 11 12 1 0 11 34 1 0 12 13 1 0 12 35 1 0 13 14 1 0 13 21 1 0 14 15 1 0 14 16 1 0 17 18 1 0 17 19 1 0 17 20 1 0 21 22 1 0 21 36 1 0 22 37 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 37 36 0 0 0 M V30 BEGIN ATOM M V30 1 O -0.229982 2.965122 2.084448 0 VAL=1 M V30 2 C -0.239848 1.830710 1.588773 0 VAL=3 M V30 3 N -1.373915 1.136007 1.480607 0 VAL=2 M V30 4 C -1.428328 -0.120913 0.741117 0 VAL=3 M V30 5 C -2.268071 0.149071 -0.622902 0 M V30 6 C -3.031983 -1.038027 -1.138471 0 M V30 7 C -4.401065 -1.042329 -0.427063 0 M V30 8 C -4.789945 0.471950 -0.496214 0 M V30 9 C -3.473842 1.223047 -0.411992 0 M V30 10 C 1.002025 1.223115 0.989036 0 VAL=3 M V30 11 C 1.941382 0.413018 1.658833 0 VAL=3 M V30 12 C 2.918785 -0.346168 0.971904 0 VAL=3 M V30 13 C 2.987357 -0.249984 -0.411683 0 VAL=3 M V30 14 C 3.994675 -1.088092 -1.199725 0 VAL=3 M V30 15 F 3.763068 -0.722917 -2.534312 0 M V30 16 F 3.494219 -2.380925 -1.013603 0 M V30 17 P 5.933523 -1.037724 -0.500952 0 M V30 18 O 6.472723 0.306377 -0.954485 0 VAL=1 M V30 19 O 5.700855 -1.300085 0.965298 0 VAL=1 M V30 20 O 6.600865 -2.271905 -1.183237 0 VAL=1 M V30 21 C 2.075057 0.626027 -1.128321 0 VAL=3 M V30 22 C 1.111353 1.334762 -0.437139 0 VAL=3 M V30 23 H -2.040554 -0.865291 1.344251 0 M V30 24 H -0.423775 -0.652822 0.380050 0 VAL=-1 M V30 25 H -1.615421 0.536527 -1.501178 0 M V30 26 H -3.148846 -1.013133 -2.287552 0 M V30 27 H -2.479024 -2.013702 -0.925004 0 M V30 28 H -4.363122 -1.416610 0.643458 0 M V30 29 H -5.143406 -1.665113 -1.041961 0 M V30 30 H -5.433192 0.759867 -1.362899 0 M V30 31 H -5.534869 0.687854 0.373555 0 M V30 32 H -3.383634 1.788207 0.550660 0 M V30 33 H -3.444863 1.965021 -1.193757 0 M V30 34 H 1.822496 0.258697 2.715843 0 M V30 35 H 3.566197 -0.994666 1.583173 0 M V30 36 H 2.080517 0.642365 -2.254538 0 M V30 37 H 0.459803 2.031403 -0.938215 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 10 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 23 M V30 7 1 5 6 M V30 8 1 5 9 M V30 9 1 5 25 M V30 10 1 6 7 M V30 11 1 6 26 M V30 12 1 6 27 M V30 13 1 7 8 M V30 14 1 7 28 M V30 15 1 7 29 M V30 16 1 8 9 M V30 17 1 8 30 M V30 18 1 8 31 M V30 19 1 9 32 M V30 20 1 9 33 M V30 21 1 10 11 M V30 22 1 10 22 M V30 23 1 11 12 M V30 24 1 11 34 M V30 25 1 12 13 M V30 26 1 12 35 M V30 27 1 13 14 M V30 28 1 13 21 M V30 29 1 14 15 M V30 30 1 14 16 M V30 31 1 17 18 M V30 32 1 17 19 M V30 33 1 17 20 M V30 34 1 21 22 M V30 35 1 21 36 M V30 36 1 22 37 M V30 END BOND M V30 END CTAB M END [\V3000]

0e21ee4d7484a575633ae7ca6de2b83ccd3941c856be0e2547f573eebcb6a555

C.OP(O)O.[H].[H].[H].[H].[H].[H].[H].[H].[H]C1C([H])C(C(O)NC([H])([H])C([H])(C)CC)C([H])C([H])C1C(F)F

[XYZ] 37 P1 H15 C14 N1 O4 F2 O 0.100 3.161 2.013 C -0.269 2.047 1.564 N -1.568 1.556 1.637 C -1.791 0.147 1.230 C -1.896 -0.030 -0.418 C -2.374 -1.480 -0.705 C -4.066 -1.293 -0.940 C -4.314 0.165 0.161 C -3.023 0.972 -0.860 C 0.824 1.253 0.778 C 1.661 0.361 1.460 C 2.627 -0.349 0.780 C 2.912 -0.086 -0.607 C 3.886 -1.025 -1.278 F 3.871 -0.561 -2.645 F 3.110 -2.247 -1.263 P 5.820 -1.164 -0.404 O 6.322 0.334 -0.415 O 5.361 -1.749 0.958 O 6.488 -2.127 -1.382 C 2.197 0.902 -1.257 C 1.085 1.480 -0.572 H -2.675 -0.203 1.731 H -0.924 -0.486 1.421 H -0.872 0.147 -0.795 H -1.858 -1.956 -1.763 H -2.025 -2.310 0.122 H -4.770 -2.521 -0.535 H -4.471 -0.965 -2.325 H -5.875 0.827 0.197 H -3.772 0.023 1.846 H -2.756 2.182 -0.456 H -3.275 0.841 -2.197 H 1.435 -0.063 2.471 H 3.074 -1.197 1.340 H 2.343 1.159 -2.285 H 0.400 2.136 -1.190[\XYZ]

[V2000] ChemNLP 3D 37 27 0 0 0 0 0 0 0 0999 V2000 0.1002 3.1608 2.0129 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.2687 2.0471 1.5643 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.5681 1.5559 1.6369 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.7907 0.1474 1.2305 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8964 -0.0295 -0.4181 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3735 -1.4802 -0.7051 C 0 0 0 0 0 2 0 0 0 0 0 0 -4.0664 -1.2927 -0.9403 C 0 0 0 0 0 1 0 0 0 0 0 0 -4.3142 0.1652 0.1613 C 0 0 0 0 0 15 0 0 0 0 0 0 -3.0231 0.9720 -0.8599 C 0 0 0 0 0 1 0 0 0 0 0 0 0.8239 1.2531 0.7782 C 0 0 0 0 0 3 0 0 0 0 0 0 1.6609 0.3609 1.4604 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6275 -0.3489 0.7799 C 0 0 0 0 0 3 0 0 0 0 0 0 2.9120 -0.0857 -0.6073 C 0 0 0 0 0 3 0 0 0 0 0 0 3.8860 -1.0245 -1.2780 C 0 0 0 0 0 3 0 0 0 0 0 0 3.8707 -0.5612 -2.6455 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1105 -2.2472 -1.2627 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8203 -1.1635 -0.4036 P 0 0 0 0 0 0 0 0 0 0 0 0 6.3219 0.3341 -0.4145 O 0 0 0 0 0 1 0 0 0 0 0 0 5.3613 -1.7494 0.9578 O 0 0 0 0 0 1 0 0 0 0 0 0 6.4884 -2.1273 -1.3819 O 0 0 0 0 0 1 0 0 0 0 0 0 2.1971 0.9016 -1.2566 C 0 0 0 0 0 3 0 0 0 0 0 0 1.0846 1.4802 -0.5715 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.6750 -0.2026 1.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9244 -0.4860 1.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8716 0.1467 -0.7951 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8581 -1.9564 -1.7626 H 0 0 0 0 0 15 0 0 0 0 0 0 -2.0247 -2.3095 0.1223 H 0 0 0 0 0 15 0 0 0 0 0 0 -4.7702 -2.5208 -0.5353 H 0 0 0 0 0 15 0 0 0 0 0 0 -4.4710 -0.9647 -2.3248 H 0 0 0 0 0 15 0 0 0 0 0 0 -5.8745 0.8275 0.1965 H 0 0 0 0 0 15 0 0 0 0 0 0 -3.7720 0.0233 1.8462 H 0 0 0 0 0 15 0 0 0 0 0 0 -2.7562 2.1825 -0.4558 H 0 0 0 0 0 15 0 0 0 0 0 0 -3.2745 0.8409 -2.1972 H 0 0 0 0 0 15 0 0 0 0 0 0 1.4351 -0.0629 2.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0744 -1.1973 1.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3435 1.1593 -2.2852 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3996 2.1358 -1.1901 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 1 0 4 23 1 0 4 24 1 0 5 6 1 0 5 9 1 0 5 25 1 0 6 7 1 0 10 11 1 0 10 22 1 0 11 12 1 0 11 34 1 0 12 13 1 0 12 35 1 0 13 14 1 0 13 21 1 0 14 15 1 0 14 16 1 0 17 18 1 0 17 19 1 0 17 20 1 0 21 22 1 0 21 36 1 0 22 37 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 37 27 0 0 0 M V30 BEGIN ATOM M V30 1 O 0.100188 3.160828 2.012930 0 VAL=1 M V30 2 C -0.268723 2.047135 1.564271 0 VAL=3 M V30 3 N -1.568085 1.555891 1.636852 0 VAL=2 M V30 4 C -1.790744 0.147435 1.230466 0 M V30 5 C -1.896350 -0.029515 -0.418118 0 M V30 6 C -2.373524 -1.480155 -0.705132 0 VAL=2 M V30 7 C -4.066351 -1.292668 -0.940265 0 VAL=1 M V30 8 C -4.314180 0.165185 0.161305 0 VAL=-1 M V30 9 C -3.023058 0.972006 -0.859894 0 VAL=1 M V30 10 C 0.823933 1.253134 0.778177 0 VAL=3 M V30 11 C 1.660904 0.360882 1.460376 0 VAL=3 M V30 12 C 2.627475 -0.348874 0.779862 0 VAL=3 M V30 13 C 2.912004 -0.085717 -0.607267 0 VAL=3 M V30 14 C 3.886024 -1.024522 -1.277987 0 VAL=3 M V30 15 F 3.870664 -0.561234 -2.645469 0 M V30 16 F 3.110487 -2.247215 -1.262664 0 M V30 17 P 5.820258 -1.163547 -0.403598 0 M V30 18 O 6.321854 0.334099 -0.414504 0 VAL=1 M V30 19 O 5.361342 -1.749411 0.957766 0 VAL=1 M V30 20 O 6.488423 -2.127286 -1.381853 0 VAL=1 M V30 21 C 2.197080 0.901633 -1.256598 0 VAL=3 M V30 22 C 1.084630 1.480215 -0.571511 0 VAL=3 M V30 23 H -2.675028 -0.202601 1.731200 0 M V30 24 H -0.924385 -0.486028 1.421014 0 M V30 25 H -0.871613 0.146704 -0.795115 0 M V30 26 H -1.858133 -1.956441 -1.762633 0 VAL=-1 M V30 27 H -2.024697 -2.309509 0.122304 0 VAL=-1 M V30 28 H -4.770245 -2.520842 -0.535334 0 VAL=-1 M V30 29 H -4.470972 -0.964674 -2.324794 0 VAL=-1 M V30 30 H -5.874520 0.827463 0.196519 0 VAL=-1 M V30 31 H -3.771999 0.023341 1.846187 0 VAL=-1 M V30 32 H -2.756153 2.182490 -0.455767 0 VAL=-1 M V30 33 H -3.274550 0.840885 -2.197157 0 VAL=-1 M V30 34 H 1.435148 -0.062861 2.471064 0 M V30 35 H 3.074425 -1.197290 1.339852 0 M V30 36 H 2.343458 1.159349 -2.285164 0 M V30 37 H 0.399592 2.135847 -1.190086 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 10 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 23 M V30 7 1 4 24 M V30 8 1 5 6 M V30 9 1 5 9 M V30 10 1 5 25 M V30 11 1 6 7 M V30 12 1 10 11 M V30 13 1 10 22 M V30 14 1 11 12 M V30 15 1 11 34 M V30 16 1 12 13 M V30 17 1 12 35 M V30 18 1 13 14 M V30 19 1 13 21 M V30 20 1 14 15 M V30 21 1 14 16 M V30 22 1 17 18 M V30 23 1 17 19 M V30 24 1 17 20 M V30 25 1 21 22 M V30 26 1 21 36 M V30 27 1 22 37 M V30 END BOND M V30 END CTAB M END [\V3000]

b477107966c8241a7a395cda1d234db302ca7ae7032f32f5661eefbfd088aecc

OP(O)O.[H]C1C([H])C(C(O)NC([H])([H])C2([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])C([H])C([H])C1C(F)F

[XYZ] 37 P1 H15 C14 N1 O4 F2 O -0.367 2.629 2.564 C -0.377 2.132 1.412 N -1.344 2.340 0.539 C -1.269 1.683 -0.753 C -2.083 0.378 -0.688 C -2.328 -0.307 -2.041 C -3.616 -1.135 -1.861 C -4.299 -0.614 -0.575 C -3.500 0.627 -0.154 C 0.830 1.246 1.024 C 0.860 -0.114 1.338 C 1.988 -0.891 1.092 C 3.144 -0.337 0.533 C 4.398 -1.129 0.322 F 5.427 -0.378 0.891 F 4.320 -2.244 1.154 P 4.924 -1.621 -1.611 O 4.970 -0.231 -2.225 O 3.766 -2.512 -2.028 O 6.262 -2.312 -1.404 C 3.096 1.014 0.171 C 1.969 1.787 0.418 H -0.243 1.453 -1.077 H -1.725 2.344 -1.508 H -1.574 -0.324 -0.016 H -1.486 -0.936 -2.337 H -2.480 0.446 -2.824 H -3.383 -2.200 -1.761 H -4.280 -1.025 -2.727 H -5.356 -0.382 -0.749 H -4.253 -1.379 0.208 H -3.925 1.523 -0.620 H -3.494 0.780 0.927 H -0.006 -0.575 1.812 H 1.979 -1.941 1.372 H 3.967 1.459 -0.300 H 1.978 2.843 0.149[\XYZ]

[V2000] ChemNLP 3D 37 37 0 0 0 0 0 0 0 0999 V2000 -0.3670 2.6287 2.5636 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.3772 2.1320 1.4125 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.3444 2.3399 0.5386 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.2693 1.6827 -0.7534 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0834 0.3777 -0.6878 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3281 -0.3068 -2.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6165 -1.1352 -1.8608 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2986 -0.6136 -0.5748 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5002 0.6269 -0.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8301 1.2458 1.0239 C 0 0 0 0 0 3 0 0 0 0 0 0 0.8600 -0.1144 1.3382 C 0 0 0 0 0 3 0 0 0 0 0 0 1.9878 -0.8909 1.0924 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1438 -0.3368 0.5329 C 0 0 0 0 0 3 0 0 0 0 0 0 4.3982 -1.1290 0.3218 C 0 0 0 0 0 3 0 0 0 0 0 0 5.4266 -0.3776 0.8911 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3197 -2.2436 1.1536 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9236 -1.6211 -1.6105 P 0 0 0 0 0 0 0 0 0 0 0 0 4.9696 -0.2309 -2.2251 O 0 0 0 0 0 1 0 0 0 0 0 0 3.7662 -2.5122 -2.0279 O 0 0 0 0 0 1 0 0 0 0 0 0 6.2617 -2.3122 -1.4041 O 0 0 0 0 0 1 0 0 0 0 0 0 3.0958 1.0141 0.1709 C 0 0 0 0 0 3 0 0 0 0 0 0 1.9688 1.7874 0.4177 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.2429 1.4528 -1.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7250 2.3445 -1.5078 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5737 -0.3239 -0.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4862 -0.9361 -2.3367 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4795 0.4464 -2.8237 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3831 -2.2001 -1.7607 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2796 -1.0251 -2.7268 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3557 -0.3819 -0.7493 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2525 -1.3785 0.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9253 1.5234 -0.6201 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4941 0.7802 0.9266 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0063 -0.5749 1.8124 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9795 -1.9411 1.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9670 1.4589 -0.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9782 2.8427 0.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 1 0 4 23 1 0 4 24 1 0 5 6 1 0 5 9 1 0 5 25 1 0 6 7 1 0 6 26 1 0 6 27 1 0 7 8 1 0 7 28 1 0 7 29 1 0 8 9 1 0 8 30 1 0 8 31 1 0 9 32 1 0 9 33 1 0 10 11 1 0 10 22 1 0 11 12 1 0 11 34 1 0 12 13 1 0 12 35 1 0 13 14 1 0 13 21 1 0 14 15 1 0 14 16 1 0 17 18 1 0 17 19 1 0 17 20 1 0 21 22 1 0 21 36 1 0 22 37 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 37 37 0 0 0 M V30 BEGIN ATOM M V30 1 O -0.366951 2.628721 2.563620 0 VAL=1 M V30 2 C -0.377223 2.132007 1.412466 0 VAL=3 M V30 3 N -1.344429 2.339933 0.538619 0 VAL=2 M V30 4 C -1.269291 1.682675 -0.753438 0 M V30 5 C -2.083382 0.377711 -0.687824 0 M V30 6 C -2.328061 -0.306842 -2.041405 0 M V30 7 C -3.616494 -1.135197 -1.860782 0 M V30 8 C -4.298594 -0.613586 -0.574830 0 M V30 9 C -3.500231 0.626917 -0.153760 0 M V30 10 C 0.830112 1.245756 1.023916 0 VAL=3 M V30 11 C 0.860019 -0.114412 1.338190 0 VAL=3 M V30 12 C 1.987792 -0.890899 1.092367 0 VAL=3 M V30 13 C 3.143789 -0.336794 0.532870 0 VAL=3 M V30 14 C 4.398227 -1.128983 0.321774 0 VAL=3 M V30 15 F 5.426580 -0.377580 0.891085 0 M V30 16 F 4.319719 -2.243557 1.153554 0 M V30 17 P 4.923598 -1.621144 -1.610516 0 M V30 18 O 4.969646 -0.230910 -2.225069 0 VAL=1 M V30 19 O 3.766234 -2.512151 -2.027937 0 VAL=1 M V30 20 O 6.261700 -2.312157 -1.404110 0 VAL=1 M V30 21 C 3.095765 1.014124 0.170944 0 VAL=3 M V30 22 C 1.968797 1.787364 0.417726 0 VAL=3 M V30 23 H -0.242878 1.452752 -1.077343 0 M V30 24 H -1.725008 2.344463 -1.507783 0 M V30 25 H -1.573699 -0.323910 -0.016415 0 M V30 26 H -1.486190 -0.936064 -2.336659 0 M V30 27 H -2.479526 0.446413 -2.823706 0 M V30 28 H -3.383136 -2.200117 -1.760736 0 M V30 29 H -4.279581 -1.025103 -2.726753 0 M V30 30 H -5.355748 -0.381858 -0.749283 0 M V30 31 H -4.252546 -1.378534 0.207957 0 M V30 32 H -3.925304 1.523435 -0.620052 0 M V30 33 H -3.494064 0.780241 0.926563 0 M V30 34 H -0.006317 -0.574922 1.812364 0 M V30 35 H 1.979469 -1.941080 1.371575 0 M V30 36 H 3.967020 1.458926 -0.299675 0 M V30 37 H 1.978192 2.842683 0.149410 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 10 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 23 M V30 7 1 4 24 M V30 8 1 5 6 M V30 9 1 5 9 M V30 10 1 5 25 M V30 11 1 6 7 M V30 12 1 6 26 M V30 13 1 6 27 M V30 14 1 7 8 M V30 15 1 7 28 M V30 16 1 7 29 M V30 17 1 8 9 M V30 18 1 8 30 M V30 19 1 8 31 M V30 20 1 9 32 M V30 21 1 9 33 M V30 22 1 10 11 M V30 23 1 10 22 M V30 24 1 11 12 M V30 25 1 11 34 M V30 26 1 12 13 M V30 27 1 12 35 M V30 28 1 13 14 M V30 29 1 13 21 M V30 30 1 14 15 M V30 31 1 14 16 M V30 32 1 17 18 M V30 33 1 17 19 M V30 34 1 17 20 M V30 35 1 21 22 M V30 36 1 21 36 M V30 37 1 22 37 M V30 END BOND M V30 END CTAB M END [\V3000]

19276b1bdbc0974db114df9ec6ec62e13d2ec2771dc63ec9c52c10543f847fbd

OP(O)O.[H]C1C([H])C(C(O)NC([H])([H])C2([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])C([H])C([H])C1C(F)F

[XYZ] 37 P1 H15 C14 N1 O4 F2 O -0.914 2.755 2.203 C -0.477 2.284 1.128 N -1.072 2.310 -0.058 C -0.875 1.216 -1.051 C -1.896 0.163 -0.761 C -2.400 -0.685 -1.950 C -3.532 -1.506 -1.409 C -4.072 -0.634 -0.262 C -3.285 0.632 -0.044 C 0.865 1.472 1.255 C 0.935 0.113 1.687 C 1.995 -0.712 1.499 C 3.106 -0.250 0.750 C 4.242 -1.197 0.332 F 5.430 -0.893 1.087 F 3.800 -2.414 0.869 P 4.856 -1.417 -1.830 O 5.726 -0.225 -1.976 O 3.617 -1.563 -2.651 O 5.693 -2.653 -1.547 C 3.176 1.150 0.544 C 2.156 2.065 0.755 H 0.084 0.777 -0.958 H -0.893 1.717 -2.068 H -1.406 -0.435 0.018 H -1.621 -1.234 -2.353 H -2.705 0.088 -2.698 H -3.231 -2.506 -1.122 H -4.163 -1.645 -2.251 H -5.125 -0.497 -0.493 H -4.015 -1.241 0.645 H -3.731 1.529 -0.449 H -3.224 0.840 0.998 H 0.043 -0.158 2.208 H 2.019 -1.677 2.048 H 4.143 1.445 0.275 H 2.229 3.120 0.774[\XYZ]

[V2000] ChemNLP 3D 37 37 0 0 0 0 0 0 0 0999 V2000 -0.9145 2.7550 2.2028 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.4768 2.2843 1.1281 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.0722 2.3101 -0.0576 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.8750 1.2161 -1.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8958 0.1625 -0.7613 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3999 -0.6846 -1.9496 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5324 -1.5065 -1.4093 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0716 -0.6339 -0.2619 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2848 0.6318 -0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8654 1.4724 1.2546 C 0 0 0 0 0 3 0 0 0 0 0 0 0.9349 0.1131 1.6866 C 0 0 0 0 0 3 0 0 0 0 0 0 1.9954 -0.7116 1.4992 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1058 -0.2504 0.7498 C 0 0 0 0 0 3 0 0 0 0 0 0 4.2421 -1.1965 0.3322 C 0 0 0 0 0 3 0 0 0 0 0 0 5.4297 -0.8930 1.0865 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8003 -2.4140 0.8689 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8555 -1.4170 -1.8297 P 0 0 0 0 0 0 0 0 0 0 0 0 5.7262 -0.2252 -1.9763 O 0 0 0 0 0 1 0 0 0 0 0 0 3.6172 -1.5633 -2.6512 O 0 0 0 0 0 1 0 0 0 0 0 0 5.6927 -2.6530 -1.5465 O 0 0 0 0 0 1 0 0 0 0 0 0 3.1759 1.1504 0.5437 C 0 0 0 0 0 3 0 0 0 0 0 0 2.1556 2.0649 0.7546 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0841 0.7768 -0.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8925 1.7171 -2.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4057 -0.4345 0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6209 -1.2341 -2.3527 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7054 0.0880 -2.6979 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2309 -2.5059 -1.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1630 -1.6447 -2.2513 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1246 -0.4975 -0.4933 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0147 -1.2407 0.6451 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7309 1.5294 -0.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2242 0.8402 0.9983 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0434 -0.1584 2.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0188 -1.6768 2.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1426 1.4447 0.2746 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2292 3.1201 0.7737 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 1 0 4 23 1 0 4 24 1 0 5 6 1 0 5 9 1 0 5 25 1 0 6 7 1 0 6 26 1 0 6 27 1 0 7 8 1 0 7 28 1 0 7 29 1 0 8 9 1 0 8 30 1 0 8 31 1 0 9 32 1 0 9 33 1 0 10 11 1 0 10 22 1 0 11 12 1 0 11 34 1 0 12 13 1 0 12 35 1 0 13 14 1 0 13 21 1 0 14 15 1 0 14 16 1 0 17 18 1 0 17 19 1 0 17 20 1 0 21 22 1 0 21 36 1 0 22 37 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 37 37 0 0 0 M V30 BEGIN ATOM M V30 1 O -0.914487 2.755014 2.202844 0 VAL=1 M V30 2 C -0.476844 2.284284 1.128081 0 VAL=3 M V30 3 N -1.072239 2.310064 -0.057631 0 VAL=2 M V30 4 C -0.874982 1.216087 -1.050780 0 M V30 5 C -1.895779 0.162540 -0.761326 0 M V30 6 C -2.399930 -0.684647 -1.949602 0 M V30 7 C -3.532445 -1.506497 -1.409291 0 M V30 8 C -4.071621 -0.633888 -0.261899 0 M V30 9 C -3.284753 0.631784 -0.044287 0 M V30 10 C 0.865388 1.472431 1.254560 0 VAL=3 M V30 11 C 0.934899 0.113088 1.686561 0 VAL=3 M V30 12 C 1.995367 -0.711587 1.499244 0 VAL=3 M V30 13 C 3.105809 -0.250363 0.749764 0 VAL=3 M V30 14 C 4.242052 -1.196513 0.332206 0 VAL=3 M V30 15 F 5.429731 -0.892972 1.086545 0 M V30 16 F 3.800338 -2.413978 0.868870 0 M V30 17 P 4.855513 -1.417004 -1.829700 0 M V30 18 O 5.726244 -0.225185 -1.976301 0 VAL=1 M V30 19 O 3.617236 -1.563271 -2.651228 0 VAL=1 M V30 20 O 5.692667 -2.652998 -1.546533 0 VAL=1 M V30 21 C 3.175904 1.150397 0.543657 0 VAL=3 M V30 22 C 2.155592 2.064872 0.754602 0 VAL=3 M V30 23 H 0.084125 0.776795 -0.957991 0 M V30 24 H -0.892544 1.717141 -2.068093 0 M V30 25 H -1.405662 -0.434537 0.018321 0 M V30 26 H -1.620921 -1.234086 -2.352735 0 M V30 27 H -2.705433 0.088012 -2.697899 0 M V30 28 H -3.230915 -2.505931 -1.122207 0 M V30 29 H -4.162994 -1.644681 -2.251325 0 M V30 30 H -5.124598 -0.497481 -0.493257 0 M V30 31 H -4.014667 -1.240689 0.645132 0 M V30 32 H -3.730869 1.529421 -0.448991 0 M V30 33 H -3.224170 0.840177 0.998322 0 M V30 34 H 0.043384 -0.158354 2.207503 0 M V30 35 H 2.018832 -1.676832 2.048032 0 M V30 36 H 4.142597 1.444743 0.274586 0 M V30 37 H 2.229198 3.120056 0.773685 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 10 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 23 M V30 7 1 4 24 M V30 8 1 5 6 M V30 9 1 5 9 M V30 10 1 5 25 M V30 11 1 6 7 M V30 12 1 6 26 M V30 13 1 6 27 M V30 14 1 7 8 M V30 15 1 7 28 M V30 16 1 7 29 M V30 17 1 8 9 M V30 18 1 8 30 M V30 19 1 8 31 M V30 20 1 9 32 M V30 21 1 9 33 M V30 22 1 10 11 M V30 23 1 10 22 M V30 24 1 11 12 M V30 25 1 11 34 M V30 26 1 12 13 M V30 27 1 12 35 M V30 28 1 13 14 M V30 29 1 13 21 M V30 30 1 14 15 M V30 31 1 14 16 M V30 32 1 17 18 M V30 33 1 17 19 M V30 34 1 17 20 M V30 35 1 21 22 M V30 36 1 21 36 M V30 37 1 22 37 M V30 END BOND M V30 END CTAB M END [\V3000]

e2f35e06a3d9105fb273e51305e2366a4994893fcdb22c71ecc875619d86f285

OP(O)O.[H]C1C([H])C(C(O)NC([H])([H])C2([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])C([H])C([H])C1C(F)F

[XYZ] 37 P1 H15 C14 N1 O4 F2 O -1.027 2.551 2.471 C -0.390 2.179 1.418 N -0.904 2.405 0.198 C -0.820 1.463 -0.939 C -1.707 0.270 -0.710 C -1.813 -0.759 -1.836 C -3.337 -1.171 -1.822 C -3.965 -0.355 -0.646 C -3.076 0.894 -0.310 C 0.782 1.297 1.399 C 0.952 0.069 1.980 C 2.015 -0.774 1.616 C 3.060 -0.377 0.792 C 4.221 -1.213 0.281 F 5.149 -0.309 0.781 F 4.371 -2.415 0.951 P 4.699 -1.585 -1.722 O 4.566 -0.088 -2.094 O 3.612 -2.568 -2.287 O 6.145 -2.132 -1.686 C 2.937 0.937 0.216 C 1.819 1.693 0.529 H 0.227 1.151 -1.053 H -1.096 1.986 -1.866 H -1.469 -0.366 0.128 H -1.123 -1.529 -1.534 H -1.525 -0.401 -2.753 H -3.559 -2.226 -1.675 H -3.823 -0.877 -2.768 H -4.999 -0.032 -0.826 H -4.040 -1.034 0.162 H -3.230 1.799 -0.904 H -3.152 1.051 0.719 H 0.250 -0.422 2.676 H 2.005 -1.805 2.143 H 3.506 1.237 -0.690 H 1.745 2.744 0.173[\XYZ]

[V2000] ChemNLP 3D 37 37 0 0 0 0 0 0 0 0999 V2000 -1.0271 2.5514 2.4710 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.3899 2.1786 1.4184 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.9044 2.4046 0.1985 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.8199 1.4626 -0.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7074 0.2698 -0.7105 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8130 -0.7594 -1.8359 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3372 -1.1710 -1.8216 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9647 -0.3549 -0.6457 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0764 0.8941 -0.3096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7815 1.2970 1.3994 C 0 0 0 0 0 3 0 0 0 0 0 0 0.9518 0.0686 1.9798 C 0 0 0 0 0 3 0 0 0 0 0 0 2.0147 -0.7738 1.6155 C 0 0 0 0 0 3 0 0 0 0 0 0 3.0599 -0.3767 0.7923 C 0 0 0 0 0 3 0 0 0 0 0 0 4.2214 -1.2134 0.2810 C 0 0 0 0 0 3 0 0 0 0 0 0 5.1487 -0.3088 0.7814 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3714 -2.4153 0.9506 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6993 -1.5854 -1.7216 P 0 0 0 0 0 0 0 0 0 0 0 0 4.5662 -0.0883 -2.0938 O 0 0 0 0 0 1 0 0 0 0 0 0 3.6121 -2.5683 -2.2868 O 0 0 0 0 0 1 0 0 0 0 0 0 6.1448 -2.1320 -1.6864 O 0 0 0 0 0 1 0 0 0 0 0 0 2.9375 0.9366 0.2158 C 0 0 0 0 0 3 0 0 0 0 0 0 1.8188 1.6928 0.5294 C 0 0 0 0 0 3 0 0 0 0 0 0 0.2266 1.1511 -1.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0962 1.9862 -1.8656 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4692 -0.3664 0.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1233 -1.5287 -1.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5247 -0.4009 -2.7528 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5595 -2.2263 -1.6751 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8230 -0.8767 -2.7677 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9995 -0.0323 -0.8258 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0398 -1.0337 0.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2302 1.7987 -0.9041 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1525 1.0509 0.7194 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2498 -0.4222 2.6759 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0046 -1.8045 2.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5056 1.2366 -0.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7446 2.7445 0.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 1 0 4 23 1 0 4 24 1 0 5 6 1 0 5 9 1 0 5 25 1 0 6 7 1 0 6 26 1 0 6 27 1 0 7 8 1 0 7 28 1 0 7 29 1 0 8 9 1 0 8 30 1 0 8 31 1 0 9 32 1 0 9 33 1 0 10 11 1 0 10 22 1 0 11 12 1 0 11 34 1 0 12 13 1 0 12 35 1 0 13 14 1 0 13 21 1 0 14 15 1 0 14 16 1 0 17 18 1 0 17 19 1 0 17 20 1 0 21 22 1 0 21 36 1 0 22 37 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 37 37 0 0 0 M V30 BEGIN ATOM M V30 1 O -1.027134 2.551438 2.470993 0 VAL=1 M V30 2 C -0.389862 2.178580 1.418374 0 VAL=3 M V30 3 N -0.904450 2.404627 0.198479 0 VAL=2 M V30 4 C -0.819930 1.462575 -0.939042 0 M V30 5 C -1.707386 0.269815 -0.710470 0 M V30 6 C -1.812971 -0.759414 -1.835861 0 M V30 7 C -3.337237 -1.171019 -1.821647 0 M V30 8 C -3.964651 -0.354859 -0.645735 0 M V30 9 C -3.076389 0.894087 -0.309609 0 M V30 10 C 0.781502 1.296970 1.399416 0 VAL=3 M V30 11 C 0.951763 0.068575 1.979810 0 VAL=3 M V30 12 C 2.014745 -0.773812 1.615548 0 VAL=3 M V30 13 C 3.059901 -0.376726 0.792263 0 VAL=3 M V30 14 C 4.221444 -1.213391 0.281025 0 VAL=3 M V30 15 F 5.148721 -0.308784 0.781372 0 M V30 16 F 4.371431 -2.415291 0.950603 0 M V30 17 P 4.699253 -1.585387 -1.721573 0 M V30 18 O 4.566192 -0.088311 -2.093835 0 VAL=1 M V30 19 O 3.612107 -2.568274 -2.286844 0 VAL=1 M V30 20 O 6.144824 -2.131980 -1.686431 0 VAL=1 M V30 21 C 2.937464 0.936622 0.215822 0 VAL=3 M V30 22 C 1.818822 1.692802 0.529370 0 VAL=3 M V30 23 H 0.226580 1.151126 -1.052541 0 M V30 24 H -1.096221 1.986154 -1.865571 0 M V30 25 H -1.469207 -0.366362 0.128093 0 M V30 26 H -1.123294 -1.528730 -1.533963 0 M V30 27 H -1.524731 -0.400909 -2.752829 0 M V30 28 H -3.559460 -2.226329 -1.675086 0 M V30 29 H -3.822978 -0.876716 -2.767718 0 M V30 30 H -4.999450 -0.032271 -0.825786 0 M V30 31 H -4.039780 -1.033732 0.161947 0 M V30 32 H -3.230217 1.798666 -0.904141 0 M V30 33 H -3.152466 1.050946 0.719391 0 M V30 34 H 0.249781 -0.422151 2.675878 0 M V30 35 H 2.004639 -1.804502 2.142652 0 M V30 36 H 3.505603 1.236646 -0.690349 0 M V30 37 H 1.744566 2.744500 0.173287 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 10 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 23 M V30 7 1 4 24 M V30 8 1 5 6 M V30 9 1 5 9 M V30 10 1 5 25 M V30 11 1 6 7 M V30 12 1 6 26 M V30 13 1 6 27 M V30 14 1 7 8 M V30 15 1 7 28 M V30 16 1 7 29 M V30 17 1 8 9 M V30 18 1 8 30 M V30 19 1 8 31 M V30 20 1 9 32 M V30 21 1 9 33 M V30 22 1 10 11 M V30 23 1 10 22 M V30 24 1 11 12 M V30 25 1 11 34 M V30 26 1 12 13 M V30 27 1 12 35 M V30 28 1 13 14 M V30 29 1 13 21 M V30 30 1 14 15 M V30 31 1 14 16 M V30 32 1 17 18 M V30 33 1 17 19 M V30 34 1 17 20 M V30 35 1 21 22 M V30 36 1 21 36 M V30 37 1 22 37 M V30 END BOND M V30 END CTAB M END [\V3000]

f531506098476bd4ff8f050d1a72ac7350cbd76d025cad240c4fa1738c7a1d5f

OP(O)O.[H]C1C([H])C(C(O)NC([H])([H])C2([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])C([H])C([H])C1C(F)F

[XYZ] 37 P1 H15 C14 N1 O4 F2 O 0.116 2.641 2.401 C -0.329 2.201 1.277 N -1.589 2.419 0.935 C -2.075 2.046 -0.445 C -2.969 0.696 -0.360 C -2.556 -0.248 -1.468 C -3.821 -1.254 -1.539 C -4.962 -0.580 -0.788 C -4.484 0.912 -0.491 C 0.764 1.231 0.595 C 0.813 -0.174 0.807 C 2.001 -0.989 0.662 C 3.219 -0.484 0.245 C 4.579 -1.293 0.387 F 5.447 -0.360 0.959 F 4.506 -2.315 1.256 P 5.362 -1.750 -1.581 O 5.394 -0.237 -2.043 O 4.439 -2.672 -2.326 O 6.679 -2.321 -1.219 C 3.250 0.947 0.245 C 2.062 1.793 0.332 H -1.140 1.738 -1.049 H -2.572 2.824 -0.973 H -2.769 0.119 0.559 H -1.606 -0.735 -1.047 H -2.454 0.244 -2.419 H -3.527 -2.219 -1.172 H -4.069 -1.304 -2.596 H -5.818 -0.752 -1.419 H -4.985 -1.195 0.204 H -4.705 1.414 -1.394 H -4.912 1.368 0.434 H -0.090 -0.743 0.965 H 1.834 -1.998 1.040 H 4.236 1.315 0.052 H 2.164 2.885 0.503[\XYZ]

[V2000] ChemNLP 3D 37 37 0 0 0 0 0 0 0 0999 V2000 0.1155 2.6413 2.4013 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.3292 2.2012 1.2766 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.5887 2.4186 0.9348 N 0 0 0 0 0 2 0 0 0 0 0 0 -2.0750 2.0464 -0.4451 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9688 0.6960 -0.3596 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5564 -0.2476 -1.4681 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8210 -1.2537 -1.5393 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9620 -0.5799 -0.7878 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4844 0.9123 -0.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7635 1.2310 0.5947 C 0 0 0 0 0 3 0 0 0 0 0 0 0.8128 -0.1737 0.8068 C 0 0 0 0 0 3 0 0 0 0 0 0 2.0013 -0.9895 0.6625 C 0 0 0 0 0 3 0 0 0 0 0 0 3.2190 -0.4837 0.2453 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5794 -1.2931 0.3869 C 0 0 0 0 0 3 0 0 0 0 0 0 5.4471 -0.3596 0.9592 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5064 -2.3149 1.2557 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3624 -1.7502 -1.5808 P 0 0 0 0 0 0 0 0 0 0 0 0 5.3944 -0.2366 -2.0435 O 0 0 0 0 0 1 0 0 0 0 0 0 4.4389 -2.6717 -2.3257 O 0 0 0 0 0 1 0 0 0 0 0 0 6.6795 -2.3206 -1.2190 O 0 0 0 0 0 1 0 0 0 0 0 0 3.2498 0.9475 0.2450 C 0 0 0 0 0 3 0 0 0 0 0 0 2.0615 1.7932 0.3323 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.1403 1.7384 -1.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5721 2.8240 -0.9733 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7687 0.1188 0.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6058 -0.7347 -1.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4539 0.2436 -2.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5268 -2.2190 -1.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0689 -1.3045 -2.5963 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8185 -0.7524 -1.4192 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9851 -1.1952 0.2043 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7049 1.4140 -1.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9121 1.3683 0.4337 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0905 -0.7435 0.9654 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8342 -1.9976 1.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2359 1.3149 0.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1643 2.8847 0.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 1 0 4 23 1 0 4 24 1 0 5 6 1 0 5 9 1 0 5 25 1 0 6 7 1 0 6 26 1 0 6 27 1 0 7 8 1 0 7 28 1 0 7 29 1 0 8 9 1 0 8 30 1 0 8 31 1 0 9 32 1 0 9 33 1 0 10 11 1 0 10 22 1 0 11 12 1 0 11 34 1 0 12 13 1 0 12 35 1 0 13 14 1 0 13 21 1 0 14 15 1 0 14 16 1 0 17 18 1 0 17 19 1 0 17 20 1 0 21 22 1 0 21 36 1 0 22 37 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 37 37 0 0 0 M V30 BEGIN ATOM M V30 1 O 0.115536 2.641271 2.401286 0 VAL=1 M V30 2 C -0.329217 2.201217 1.276637 0 VAL=3 M V30 3 N -1.588682 2.418608 0.934799 0 VAL=2 M V30 4 C -2.075035 2.046384 -0.445144 0 M V30 5 C -2.968846 0.696043 -0.359629 0 M V30 6 C -2.556383 -0.247623 -1.468140 0 M V30 7 C -3.820994 -1.253699 -1.539300 0 M V30 8 C -4.962049 -0.579879 -0.787850 0 M V30 9 C -4.484444 0.912304 -0.490993 0 M V30 10 C 0.763540 1.231007 0.594715 0 VAL=3 M V30 11 C 0.812751 -0.173687 0.806780 0 VAL=3 M V30 12 C 2.001325 -0.989467 0.662473 0 VAL=3 M V30 13 C 3.219019 -0.483674 0.245260 0 VAL=3 M V30 14 C 4.579410 -1.293069 0.386886 0 VAL=3 M V30 15 F 5.447119 -0.359603 0.959199 0 M V30 16 F 4.506390 -2.314881 1.255686 0 M V30 17 P 5.362381 -1.750164 -1.580790 0 M V30 18 O 5.394389 -0.236563 -2.043455 0 VAL=1 M V30 19 O 4.438881 -2.671662 -2.325688 0 VAL=1 M V30 20 O 6.679497 -2.320616 -1.219002 0 VAL=1 M V30 21 C 3.249766 0.947455 0.245047 0 VAL=3 M V30 22 C 2.061540 1.793224 0.332342 0 VAL=3 M V30 23 H -1.140297 1.738442 -1.049423 0 M V30 24 H -2.572131 2.823987 -0.973261 0 M V30 25 H -2.768712 0.118834 0.559463 0 M V30 26 H -1.605776 -0.734673 -1.046821 0 M V30 27 H -2.453874 0.243587 -2.418955 0 M V30 28 H -3.526774 -2.218983 -1.171751 0 M V30 29 H -4.068905 -1.304460 -2.596346 0 M V30 30 H -5.818477 -0.752370 -1.419158 0 M V30 31 H -4.985112 -1.195162 0.204301 0 M V30 32 H -4.704915 1.414047 -1.394159 0 M V30 33 H -4.912079 1.368287 0.433720 0 M V30 34 H -0.090483 -0.743493 0.965388 0 M V30 35 H 1.834234 -1.997647 1.040052 0 M V30 36 H 4.235915 1.314863 0.051707 0 M V30 37 H 2.164307 2.884675 0.503043 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 10 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 23 M V30 7 1 4 24 M V30 8 1 5 6 M V30 9 1 5 9 M V30 10 1 5 25 M V30 11 1 6 7 M V30 12 1 6 26 M V30 13 1 6 27 M V30 14 1 7 8 M V30 15 1 7 28 M V30 16 1 7 29 M V30 17 1 8 9 M V30 18 1 8 30 M V30 19 1 8 31 M V30 20 1 9 32 M V30 21 1 9 33 M V30 22 1 10 11 M V30 23 1 10 22 M V30 24 1 11 12 M V30 25 1 11 34 M V30 26 1 12 13 M V30 27 1 12 35 M V30 28 1 13 14 M V30 29 1 13 21 M V30 30 1 14 15 M V30 31 1 14 16 M V30 32 1 17 18 M V30 33 1 17 19 M V30 34 1 17 20 M V30 35 1 21 22 M V30 36 1 21 36 M V30 37 1 22 37 M V30 END BOND M V30 END CTAB M END [\V3000]

0e44a1914bc5c1f037b1436fd49651d70ff68b1e0f4ba40ffece554b24113c51

OP(O)O.[H]C1C([H])C(C(O)NC([H])([H])C2([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])C([H])C([H])C1C(F)F

[XYZ] 37 P1 H15 C14 N1 O4 F2 O -0.320 2.745 2.463 C -0.341 2.239 1.323 N -1.312 2.461 0.440 C -1.288 1.701 -0.810 C -2.146 0.397 -0.616 C -2.259 -0.539 -1.868 C -3.575 -1.364 -1.652 C -4.363 -0.653 -0.501 C -3.630 0.732 -0.304 C 0.838 1.252 1.004 C 0.841 -0.087 1.424 C 1.981 -0.903 1.228 C 3.139 -0.397 0.573 C 4.356 -1.241 0.355 F 5.345 -0.552 1.083 F 4.230 -2.446 1.079 P 4.967 -1.494 -1.652 O 5.301 -0.045 -2.101 O 3.700 -2.140 -2.285 O 6.171 -2.424 -1.464 C 3.111 0.928 0.096 C 1.994 1.745 0.350 H -0.269 1.400 -1.100 H -1.749 2.333 -1.604 H -1.728 -0.189 0.235 H -1.381 -1.207 -1.940 H -2.332 -0.004 -2.852 H -3.287 -2.404 -1.391 H -4.228 -1.349 -2.539 H -5.428 -0.575 -0.755 H -4.277 -1.237 0.465 H -4.013 1.495 -1.016 H -3.758 1.146 0.722 H -0.007 -0.543 1.949 H 1.947 -1.906 1.630 H 3.978 1.272 -0.456 H 2.011 2.760 -0.026[\XYZ]

[V2000] ChemNLP 3D 37 37 0 0 0 0 0 0 0 0999 V2000 -0.3201 2.7451 2.4628 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.3410 2.2393 1.3230 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.3118 2.4614 0.4403 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.2883 1.7009 -0.8096 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1461 0.3972 -0.6163 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2588 -0.5395 -1.8682 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5750 -1.3636 -1.6523 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3634 -0.6532 -0.5012 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6301 0.7316 -0.3045 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8384 1.2517 1.0040 C 0 0 0 0 0 3 0 0 0 0 0 0 0.8410 -0.0870 1.4245 C 0 0 0 0 0 3 0 0 0 0 0 0 1.9812 -0.9031 1.2279 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1391 -0.3968 0.5725 C 0 0 0 0 0 3 0 0 0 0 0 0 4.3561 -1.2406 0.3545 C 0 0 0 0 0 3 0 0 0 0 0 0 5.3454 -0.5523 1.0835 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2298 -2.4460 1.0789 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9666 -1.4940 -1.6522 P 0 0 0 0 0 0 0 0 0 0 0 0 5.3011 -0.0449 -2.1008 O 0 0 0 0 0 1 0 0 0 0 0 0 3.6997 -2.1401 -2.2855 O 0 0 0 0 0 1 0 0 0 0 0 0 6.1711 -2.4242 -1.4635 O 0 0 0 0 0 1 0 0 0 0 0 0 3.1112 0.9278 0.0960 C 0 0 0 0 0 3 0 0 0 0 0 0 1.9944 1.7449 0.3498 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.2691 1.4000 -1.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7493 2.3333 -1.6042 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7282 -0.1894 0.2353 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3809 -1.2074 -1.9399 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3323 -0.0037 -2.8519 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2871 -2.4039 -1.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2276 -1.3486 -2.5389 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4279 -0.5751 -0.7555 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2768 -1.2375 0.4652 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0132 1.4949 -1.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7576 1.1462 0.7220 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0066 -0.5430 1.9485 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9467 -1.9059 1.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9776 1.2718 -0.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0108 2.7597 -0.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 1 0 4 23 1 0 4 24 1 0 5 6 1 0 5 9 1 0 5 25 1 0 6 7 1 0 6 26 1 0 6 27 1 0 7 8 1 0 7 28 1 0 7 29 1 0 8 9 1 0 8 30 1 0 8 31 1 0 9 32 1 0 9 33 1 0 10 11 1 0 10 22 1 0 11 12 1 0 11 34 1 0 12 13 1 0 12 35 1 0 13 14 1 0 13 21 1 0 14 15 1 0 14 16 1 0 17 18 1 0 17 19 1 0 17 20 1 0 21 22 1 0 21 36 1 0 22 37 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 37 37 0 0 0 M V30 BEGIN ATOM M V30 1 O -0.320063 2.745111 2.462844 0 VAL=1 M V30 2 C -0.340998 2.239286 1.322995 0 VAL=3 M V30 3 N -1.311768 2.461400 0.440306 0 VAL=2 M V30 4 C -1.288268 1.700917 -0.809586 0 M V30 5 C -2.146055 0.397183 -0.616252 0 M V30 6 C -2.258754 -0.539476 -1.868205 0 M V30 7 C -3.575020 -1.363643 -1.652317 0 M V30 8 C -4.363400 -0.653174 -0.501221 0 M V30 9 C -3.630112 0.731582 -0.304451 0 M V30 10 C 0.838394 1.251723 1.003956 0 VAL=3 M V30 11 C 0.840965 -0.087029 1.424476 0 VAL=3 M V30 12 C 1.981245 -0.903129 1.227908 0 VAL=3 M V30 13 C 3.139107 -0.396759 0.572527 0 VAL=3 M V30 14 C 4.356075 -1.240567 0.354542 0 VAL=3 M V30 15 F 5.345353 -0.552312 1.083485 0 M V30 16 F 4.229772 -2.445953 1.078875 0 M V30 17 P 4.966616 -1.493956 -1.652172 0 M V30 18 O 5.301054 -0.044926 -2.100768 0 VAL=1 M V30 19 O 3.699672 -2.140073 -2.285467 0 VAL=1 M V30 20 O 6.171080 -2.424246 -1.463514 0 VAL=1 M V30 21 C 3.111152 0.927763 0.096000 0 VAL=3 M V30 22 C 1.994408 1.744888 0.349756 0 VAL=3 M V30 23 H -0.269050 1.399983 -1.099794 0 M V30 24 H -1.749267 2.333329 -1.604160 0 M V30 25 H -1.728154 -0.189396 0.235288 0 M V30 26 H -1.380899 -1.207444 -1.939895 0 M V30 27 H -2.332344 -0.003704 -2.851915 0 M V30 28 H -3.287123 -2.403863 -1.391340 0 M V30 29 H -4.227613 -1.348581 -2.538869 0 M V30 30 H -5.427872 -0.575105 -0.755470 0 M V30 31 H -4.276812 -1.237472 0.465190 0 M V30 32 H -4.013209 1.494856 -1.015865 0 M V30 33 H -3.757633 1.146205 0.721980 0 M V30 34 H -0.006627 -0.542994 1.948508 0 M V30 35 H 1.946689 -1.905864 1.629962 0 M V30 36 H 3.977562 1.271841 -0.456012 0 M V30 37 H 2.010834 2.759651 -0.025932 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 10 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 23 M V30 7 1 4 24 M V30 8 1 5 6 M V30 9 1 5 9 M V30 10 1 5 25 M V30 11 1 6 7 M V30 12 1 6 26 M V30 13 1 6 27 M V30 14 1 7 8 M V30 15 1 7 28 M V30 16 1 7 29 M V30 17 1 8 9 M V30 18 1 8 30 M V30 19 1 8 31 M V30 20 1 9 32 M V30 21 1 9 33 M V30 22 1 10 11 M V30 23 1 10 22 M V30 24 1 11 12 M V30 25 1 11 34 M V30 26 1 12 13 M V30 27 1 12 35 M V30 28 1 13 14 M V30 29 1 13 21 M V30 30 1 14 15 M V30 31 1 14 16 M V30 32 1 17 18 M V30 33 1 17 19 M V30 34 1 17 20 M V30 35 1 21 22 M V30 36 1 21 36 M V30 37 1 22 37 M V30 END BOND M V30 END CTAB M END [\V3000]

e95021493f705f55a19cad773b68400fb313d3c1b87a7207700ee3f1c7a082d4

OP(O)O.[H].[H]C1C([H])C(C(O)NC([H])([H])C2([H])C([H])C([H])([H])C([H])([H])C2([H])[H])C([H])C([H])C1C(F)F

[XYZ] 37 P1 H15 C14 N1 O4 F2 O -0.159 2.853 2.492 C -0.311 2.248 1.365 N -1.355 2.420 0.557 C -1.342 1.674 -0.695 C -2.199 0.382 -0.548 C -2.223 -0.561 -1.811 C -3.559 -1.303 -1.710 C -4.431 -0.585 -0.587 C -3.733 0.787 -0.376 C 0.839 1.280 0.956 C 0.887 0.004 1.554 C 1.967 -0.866 1.352 C 3.092 -0.438 0.592 C 4.316 -1.271 0.323 F 5.335 -0.622 1.096 F 4.154 -2.516 0.933 P 5.034 -1.486 -1.655 O 5.056 -0.046 -2.079 O 3.947 -2.376 -2.295 O 6.370 -2.140 -1.352 C 3.032 0.838 -0.042 C 1.917 1.631 0.156 H -0.346 1.312 -0.997 H -1.778 2.291 -1.511 H -1.792 -0.165 0.339 H -1.321 -1.252 -1.851 H -2.289 0.055 -2.747 H -3.398 -2.350 -1.432 H -4.077 -1.231 -2.656 H -5.459 -0.426 -0.914 H -4.422 -1.161 0.397 H -4.083 1.517 -1.255 H -4.012 1.263 0.651 H 0.014 -0.374 2.153 H 1.855 -1.902 1.745 H 3.827 1.171 -0.785 H 1.975 2.644 -0.382[\XYZ]

[V2000] ChemNLP 3D 37 36 0 0 0 0 0 0 0 0999 V2000 -0.1589 2.8531 2.4922 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.3111 2.2477 1.3651 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.3555 2.4195 0.5567 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.3425 1.6739 -0.6952 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1988 0.3819 -0.5482 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2233 -0.5615 -1.8112 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5586 -1.3027 -1.7105 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4310 -0.5855 -0.5867 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7334 0.7867 -0.3759 C 0 0 0 0 0 3 0 0 0 0 0 0 0.8394 1.2800 0.9560 C 0 0 0 0 0 3 0 0 0 0 0 0 0.8874 0.0037 1.5536 C 0 0 0 0 0 3 0 0 0 0 0 0 1.9666 -0.8660 1.3515 C 0 0 0 0 0 3 0 0 0 0 0 0 3.0924 -0.4383 0.5925 C 0 0 0 0 0 3 0 0 0 0 0 0 4.3158 -1.2707 0.3225 C 0 0 0 0 0 3 0 0 0 0 0 0 5.3354 -0.6221 1.0957 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1541 -2.5162 0.9327 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0344 -1.4860 -1.6550 P 0 0 0 0 0 0 0 0 0 0 0 0 5.0562 -0.0456 -2.0786 O 0 0 0 0 0 1 0 0 0 0 0 0 3.9473 -2.3760 -2.2949 O 0 0 0 0 0 1 0 0 0 0 0 0 6.3703 -2.1398 -1.3523 O 0 0 0 0 0 1 0 0 0 0 0 0 3.0320 0.8378 -0.0422 C 0 0 0 0 0 3 0 0 0 0 0 0 1.9174 1.6313 0.1556 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.3460 1.3122 -0.9970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7783 2.2906 -1.5109 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7917 -0.1650 0.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3213 -1.2524 -1.8511 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2887 0.0550 -2.7471 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3984 -2.3499 -1.4317 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0769 -1.2310 -2.6564 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4586 -0.4264 -0.9135 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4221 -1.1611 0.3974 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0831 1.5173 -1.2550 H 0 0 0 0 0 15 0 0 0 0 0 0 -4.0117 1.2631 0.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0137 -0.3743 2.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8552 -1.9025 1.7452 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8272 1.1708 -0.7852 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9745 2.6438 -0.3823 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 1 0 4 23 1 0 4 24 1 0 5 6 1 0 5 9 1 0 5 25 1 0 6 7 1 0 6 26 1 0 6 27 1 0 7 8 1 0 7 28 1 0 7 29 1 0 8 9 1 0 8 30 1 0 8 31 1 0 9 33 1 0 10 11 1 0 10 22 1 0 11 12 1 0 11 34 1 0 12 13 1 0 12 35 1 0 13 14 1 0 13 21 1 0 14 15 1 0 14 16 1 0 17 18 1 0 17 19 1 0 17 20 1 0 21 22 1 0 21 36 1 0 22 37 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 37 36 0 0 0 M V30 BEGIN ATOM M V30 1 O -0.158906 2.853135 2.492151 0 VAL=1 M V30 2 C -0.311120 2.247730 1.365074 0 VAL=3 M V30 3 N -1.355451 2.419541 0.556680 0 VAL=2 M V30 4 C -1.342459 1.673943 -0.695165 0 M V30 5 C -2.198831 0.381865 -0.548237 0 M V30 6 C -2.223311 -0.561483 -1.811200 0 M V30 7 C -3.558588 -1.302723 -1.710461 0 M V30 8 C -4.430957 -0.585454 -0.586659 0 M V30 9 C -3.733438 0.786662 -0.375900 0 VAL=3 M V30 10 C 0.839405 1.280013 0.955998 0 VAL=3 M V30 11 C 0.887449 0.003722 1.553561 0 VAL=3 M V30 12 C 1.966625 -0.866043 1.351503 0 VAL=3 M V30 13 C 3.092425 -0.438253 0.592478 0 VAL=3 M V30 14 C 4.315839 -1.270737 0.322547 0 VAL=3 M V30 15 F 5.335396 -0.622117 1.095723 0 M V30 16 F 4.154075 -2.516238 0.932747 0 M V30 17 P 5.034381 -1.486016 -1.655029 0 M V30 18 O 5.056204 -0.045552 -2.078622 0 VAL=1 M V30 19 O 3.947321 -2.375985 -2.294927 0 VAL=1 M V30 20 O 6.370330 -2.139784 -1.352281 0 VAL=1 M V30 21 C 3.031967 0.837785 -0.042186 0 VAL=3 M V30 22 C 1.917441 1.631255 0.155607 0 VAL=3 M V30 23 H -0.346033 1.312169 -0.996981 0 M V30 24 H -1.778335 2.290640 -1.510947 0 M V30 25 H -1.791719 -0.164979 0.339109 0 M V30 26 H -1.321323 -1.252370 -1.851074 0 M V30 27 H -2.288726 0.055024 -2.747147 0 M V30 28 H -3.398443 -2.349878 -1.431698 0 M V30 29 H -4.076850 -1.230971 -2.656369 0 M V30 30 H -5.458612 -0.426407 -0.913549 0 M V30 31 H -4.422120 -1.161128 0.397351 0 M V30 32 H -4.083059 1.517294 -1.255047 0 VAL=-1 M V30 33 H -4.011721 1.263111 0.650994 0 M V30 34 H 0.013695 -0.374285 2.153213 0 M V30 35 H 1.855172 -1.902455 1.745223 0 M V30 36 H 3.827242 1.170849 -0.785200 0 M V30 37 H 1.974525 2.643809 -0.382268 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 10 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 23 M V30 7 1 4 24 M V30 8 1 5 6 M V30 9 1 5 9 M V30 10 1 5 25 M V30 11 1 6 7 M V30 12 1 6 26 M V30 13 1 6 27 M V30 14 1 7 8 M V30 15 1 7 28 M V30 16 1 7 29 M V30 17 1 8 9 M V30 18 1 8 30 M V30 19 1 8 31 M V30 20 1 9 33 M V30 21 1 10 11 M V30 22 1 10 22 M V30 23 1 11 12 M V30 24 1 11 34 M V30 25 1 12 13 M V30 26 1 12 35 M V30 27 1 13 14 M V30 28 1 13 21 M V30 29 1 14 15 M V30 30 1 14 16 M V30 31 1 17 18 M V30 32 1 17 19 M V30 33 1 17 20 M V30 34 1 21 22 M V30 35 1 21 36 M V30 36 1 22 37 M V30 END BOND M V30 END CTAB M END [\V3000]

38fff43ac99eff79263d69d88c48bac7241ea84cadb733055e856cd946d87517

OP(O)O.[H].[H].[H]C1C([H])C(C(O)NC([H])([H])C2([H])C([H])([H])C([H])C([H])C2([H])[H])C([H])C([H])C1C(F)F

[XYZ] 37 P1 H15 C14 N1 O4 F2 O -0.256 2.885 2.504 C -0.326 2.243 1.436 N -1.442 2.124 0.637 C -1.304 1.429 -0.591 C -2.295 0.193 -0.601 C -2.496 -0.555 -1.922 C -3.767 -1.410 -1.657 C -4.738 -0.463 -0.700 C -3.786 0.641 -0.216 C 0.940 1.477 1.016 C 0.858 0.007 1.053 C 1.921 -0.823 0.773 C 3.217 -0.270 0.442 C 4.452 -1.128 0.298 F 5.477 -0.526 1.053 F 4.185 -2.364 0.879 P 5.068 -1.565 -1.585 O 5.660 -0.204 -2.212 O 3.661 -2.091 -2.221 O 6.182 -2.672 -1.214 C 3.213 1.157 0.318 C 2.148 1.998 0.594 H -0.220 1.110 -0.804 H -1.543 2.180 -1.433 H -1.948 -0.464 0.221 H -1.620 -1.188 -2.063 H -2.694 0.148 -2.754 H -3.412 -2.417 -1.088 H -4.342 -1.669 -2.643 H -5.685 -0.117 -1.272 H -5.039 -1.100 0.261 H -4.087 1.612 -0.762 H -3.954 0.809 0.880 H -0.086 -0.576 1.313 H 1.852 -1.867 1.037 H 4.119 1.607 -0.080 H 2.353 3.038 0.450[\XYZ]

[V2000] ChemNLP 3D 37 35 0 0 0 0 0 0 0 0999 V2000 -0.2558 2.8852 2.5043 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.3256 2.2429 1.4362 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.4425 2.1241 0.6366 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.3041 1.4292 -0.5914 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2946 0.1928 -0.6006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4958 -0.5547 -1.9219 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7673 -1.4101 -1.6571 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.7383 -0.4625 -0.7000 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.7860 0.6406 -0.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9396 1.4766 1.0160 C 0 0 0 0 0 3 0 0 0 0 0 0 0.8582 0.0069 1.0530 C 0 0 0 0 0 3 0 0 0 0 0 0 1.9207 -0.8232 0.7731 C 0 0 0 0 0 3 0 0 0 0 0 0 3.2166 -0.2701 0.4417 C 0 0 0 0 0 3 0 0 0 0 0 0 4.4524 -1.1280 0.2977 C 0 0 0 0 0 3 0 0 0 0 0 0 5.4770 -0.5263 1.0526 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1847 -2.3642 0.8785 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0679 -1.5647 -1.5849 P 0 0 0 0 0 0 0 0 0 0 0 0 5.6596 -0.2044 -2.2118 O 0 0 0 0 0 1 0 0 0 0 0 0 3.6610 -2.0910 -2.2205 O 0 0 0 0 0 1 0 0 0 0 0 0 6.1816 -2.6716 -1.2141 O 0 0 0 0 0 1 0 0 0 0 0 0 3.2127 1.1571 0.3177 C 0 0 0 0 0 3 0 0 0 0 0 0 2.1484 1.9978 0.5941 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.2201 1.1097 -0.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5426 2.1804 -1.4329 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9483 -0.4638 0.2211 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6204 -1.1883 -2.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6940 0.1478 -2.7539 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4116 -2.4166 -1.0881 H 0 0 0 0 0 15 0 0 0 0 0 0 -4.3420 -1.6689 -2.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6850 -0.1175 -1.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0386 -1.0996 0.2614 H 0 0 0 0 0 15 0 0 0 0 0 0 -4.0866 1.6122 -0.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9541 0.8089 0.8801 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0856 -0.5760 1.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8522 -1.8674 1.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1189 1.6071 -0.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3531 3.0383 0.4505 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 1 0 4 23 1 0 4 24 1 0 5 6 1 0 5 9 1 0 5 25 1 0 6 7 1 0 6 26 1 0 6 27 1 0 7 8 1 0 7 29 1 0 8 9 1 0 8 30 1 0 9 32 1 0 9 33 1 0 10 11 1 0 10 22 1 0 11 12 1 0 11 34 1 0 12 13 1 0 12 35 1 0 13 14 1 0 13 21 1 0 14 15 1 0 14 16 1 0 17 18 1 0 17 19 1 0 17 20 1 0 21 22 1 0 21 36 1 0 22 37 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 37 35 0 0 0 M V30 BEGIN ATOM M V30 1 O -0.255839 2.885213 2.504266 0 VAL=1 M V30 2 C -0.325618 2.242854 1.436170 0 VAL=3 M V30 3 N -1.442457 2.124090 0.636585 0 VAL=2 M V30 4 C -1.304140 1.429198 -0.591364 0 M V30 5 C -2.294615 0.192778 -0.600627 0 M V30 6 C -2.495830 -0.554684 -1.921876 0 M V30 7 C -3.767274 -1.410139 -1.657131 0 VAL=3 M V30 8 C -4.738270 -0.462524 -0.700047 0 VAL=3 M V30 9 C -3.785995 0.640551 -0.216076 0 M V30 10 C 0.939597 1.476553 1.016044 0 VAL=3 M V30 11 C 0.858179 0.006864 1.053004 0 VAL=3 M V30 12 C 1.920701 -0.823239 0.773054 0 VAL=3 M V30 13 C 3.216619 -0.270085 0.441734 0 VAL=3 M V30 14 C 4.452411 -1.127964 0.297664 0 VAL=3 M V30 15 F 5.477049 -0.526290 1.052581 0 M V30 16 F 4.184727 -2.364174 0.878511 0 M V30 17 P 5.067900 -1.564691 -1.584906 0 M V30 18 O 5.659633 -0.204359 -2.211776 0 VAL=1 M V30 19 O 3.660983 -2.090996 -2.220547 0 VAL=1 M V30 20 O 6.181626 -2.671594 -1.214062 0 VAL=1 M V30 21 C 3.212672 1.157121 0.317690 0 VAL=3 M V30 22 C 2.148365 1.997780 0.594055 0 VAL=3 M V30 23 H -0.220067 1.109669 -0.803771 0 M V30 24 H -1.542562 2.180403 -1.432886 0 M V30 25 H -1.948329 -0.463821 0.221144 0 M V30 26 H -1.620406 -1.188313 -2.063435 0 M V30 27 H -2.693999 0.147814 -2.753858 0 M V30 28 H -3.411617 -2.416591 -1.088098 0 VAL=-1 M V30 29 H -4.342023 -1.668867 -2.643032 0 M V30 30 H -5.685009 -0.117461 -1.272362 0 M V30 31 H -5.038632 -1.099619 0.261363 0 VAL=-1 M V30 32 H -4.086581 1.612231 -0.761779 0 M V30 33 H -3.954116 0.808851 0.880136 0 M V30 34 H -0.085551 -0.576033 1.313018 0 M V30 35 H 1.852161 -1.867390 1.037417 0 M V30 36 H 4.118928 1.607058 -0.079788 0 M V30 37 H 2.353104 3.038289 0.450461 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 10 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 23 M V30 7 1 4 24 M V30 8 1 5 6 M V30 9 1 5 9 M V30 10 1 5 25 M V30 11 1 6 7 M V30 12 1 6 26 M V30 13 1 6 27 M V30 14 1 7 8 M V30 15 1 7 29 M V30 16 1 8 9 M V30 17 1 8 30 M V30 18 1 9 32 M V30 19 1 9 33 M V30 20 1 10 11 M V30 21 1 10 22 M V30 22 1 11 12 M V30 23 1 11 34 M V30 24 1 12 13 M V30 25 1 12 35 M V30 26 1 13 14 M V30 27 1 13 21 M V30 28 1 14 15 M V30 29 1 14 16 M V30 30 1 17 18 M V30 31 1 17 19 M V30 32 1 17 20 M V30 33 1 21 22 M V30 34 1 21 36 M V30 35 1 22 37 M V30 END BOND M V30 END CTAB M END [\V3000]

558e64479fdc402c9816e7eb0c642977bcb5b64dc1ef77bfbdfd487e9d79f047

[H]C1C([H])C(C([H])([H])C([H])(CN)N([H])C(O)C2([H])N([H])C([H])([H])C([H])([H])C2([H])[H])C([H])C([H])C1F

[XYZ] 35 H16 C14 N3 O1 F1 N -0.367 2.227 -0.797 C -0.450 1.090 -0.661 C -0.539 -0.365 -0.505 C -1.532 -0.753 0.610 C -2.929 -0.346 0.217 C -3.742 -1.221 -0.500 C -5.018 -0.841 -0.891 C -5.460 0.426 -0.556 F -6.687 0.798 -0.929 C -4.676 1.321 0.151 C -3.403 0.925 0.535 N 0.791 -0.904 -0.251 C 1.504 -0.542 0.853 O 1.029 -0.050 1.851 C 2.988 -0.895 0.724 C 3.865 0.096 1.510 C 4.417 1.059 0.447 C 3.738 0.630 -0.863 N 3.388 -0.785 -0.682 H -0.884 -0.793 -1.456 H -1.237 -0.264 1.540 H -1.470 -1.835 0.752 H -3.379 -2.212 -0.752 H -5.661 -1.514 -1.445 H -5.057 2.305 0.393 H -2.773 1.613 1.088 H 1.361 -1.089 -1.072 H 3.116 -1.930 1.060 H 3.262 0.616 2.257 H 4.673 -0.427 2.024 H 5.503 0.957 0.365 H 4.189 2.099 0.684 H 4.383 0.737 -1.737 H 2.818 1.200 -1.026 H 4.239 -1.334 -0.807[\XYZ]

[V2000] ChemNLP 3D 35 36 0 0 0 0 0 0 0 0999 V2000 -0.3673 2.2265 -0.7967 N 0 0 0 0 0 1 0 0 0 0 0 0 -0.4503 1.0904 -0.6610 C 0 0 0 0 0 2 0 0 0 0 0 0 -0.5387 -0.3646 -0.5052 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5322 -0.7530 0.6102 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9285 -0.3458 0.2169 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.7416 -1.2208 -0.5005 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.0179 -0.8414 -0.8910 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.4599 0.4263 -0.5561 C 0 0 0 0 0 3 0 0 0 0 0 0 -6.6871 0.7984 -0.9291 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.6760 1.3211 0.1510 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.4034 0.9254 0.5348 C 0 0 0 0 0 3 0 0 0 0 0 0 0.7914 -0.9040 -0.2513 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5042 -0.5423 0.8525 C 0 0 0 0 0 3 0 0 0 0 0 0 1.0289 -0.0495 1.8506 O 0 0 0 0 0 1 0 0 0 0 0 0 2.9876 -0.8950 0.7239 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8649 0.0960 1.5097 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4174 1.0587 0.4471 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7382 0.6299 -0.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3882 -0.7849 -0.6815 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8836 -0.7933 -1.4561 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 -0.2645 1.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4702 -1.8348 0.7522 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3786 -2.2117 -0.7524 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6608 -1.5136 -1.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0568 2.3049 0.3933 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7732 1.6126 1.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3606 -1.0886 -1.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1157 -1.9298 1.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2618 0.6161 2.2575 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6732 -0.4274 2.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5025 0.9568 0.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1886 2.0990 0.6843 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3834 0.7374 -1.7369 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8181 1.1996 -1.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2386 -1.3338 -0.8066 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 12 1 0 3 20 1 0 4 5 1 0 4 21 1 0 4 22 1 0 5 6 1 0 5 11 1 0 6 7 1 0 6 23 1 0 7 8 1 0 7 24 1 0 8 9 1 0 8 10 1 0 10 11 1 0 10 25 1 0 11 26 1 0 12 13 1 0 12 27 1 0 13 14 1 0 13 15 1 0 15 16 1 0 15 19 1 0 15 28 1 0 16 17 1 0 16 29 1 0 16 30 1 0 17 18 1 0 17 31 1 0 17 32 1 0 18 19 1 0 18 33 1 0 18 34 1 0 19 35 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 35 36 0 0 0 M V30 BEGIN ATOM M V30 1 N -0.367309 2.226507 -0.796684 0 VAL=1 M V30 2 C -0.450317 1.090392 -0.660991 0 VAL=2 M V30 3 C -0.538746 -0.364612 -0.505197 0 M V30 4 C -1.532223 -0.753050 0.610178 0 M V30 5 C -2.928517 -0.345781 0.216921 0 VAL=3 M V30 6 C -3.741567 -1.220796 -0.500492 0 VAL=3 M V30 7 C -5.017937 -0.841444 -0.890991 0 VAL=3 M V30 8 C -5.459904 0.426335 -0.556140 0 VAL=3 M V30 9 F -6.687104 0.798372 -0.929092 0 M V30 10 C -4.675973 1.321093 0.151026 0 VAL=3 M V30 11 C -3.403378 0.925389 0.534811 0 VAL=3 M V30 12 N 0.791435 -0.904037 -0.251320 0 M V30 13 C 1.504230 -0.542350 0.852533 0 VAL=3 M V30 14 O 1.028896 -0.049515 1.850566 0 VAL=1 M V30 15 C 2.987650 -0.895008 0.723889 0 M V30 16 C 3.864908 0.096032 1.509699 0 M V30 17 C 4.417431 1.058672 0.447067 0 M V30 18 C 3.738167 0.629851 -0.863025 0 M V30 19 N 3.388216 -0.784854 -0.681502 0 M V30 20 H -0.883557 -0.793255 -1.456094 0 M V30 21 H -1.237452 -0.264453 1.540281 0 M V30 22 H -1.470186 -1.834820 0.752230 0 M V30 23 H -3.378619 -2.211696 -0.752370 0 M V30 24 H -5.660817 -1.513623 -1.444866 0 M V30 25 H -5.056761 2.304934 0.393327 0 M V30 26 H -2.773230 1.612556 1.088113 0 M V30 27 H 1.360606 -1.088637 -1.072162 0 M V30 28 H 3.115704 -1.929785 1.059699 0 M V30 29 H 3.261840 0.616074 2.257491 0 M V30 30 H 4.673212 -0.427449 2.023556 0 M V30 31 H 5.502519 0.956808 0.364644 0 M V30 32 H 4.188645 2.098986 0.684251 0 M V30 33 H 4.383427 0.737364 -1.736939 0 M V30 34 H 2.818063 1.199617 -1.026300 0 M V30 35 H 4.238644 -1.333818 -0.806571 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 3 4 M V30 4 1 3 12 M V30 5 1 3 20 M V30 6 1 4 5 M V30 7 1 4 21 M V30 8 1 4 22 M V30 9 1 5 6 M V30 10 1 5 11 M V30 11 1 6 7 M V30 12 1 6 23 M V30 13 1 7 8 M V30 14 1 7 24 M V30 15 1 8 9 M V30 16 1 8 10 M V30 17 1 10 11 M V30 18 1 10 25 M V30 19 1 11 26 M V30 20 1 12 13 M V30 21 1 12 27 M V30 22 1 13 14 M V30 23 1 13 15 M V30 24 1 15 16 M V30 25 1 15 19 M V30 26 1 15 28 M V30 27 1 16 17 M V30 28 1 16 29 M V30 29 1 16 30 M V30 30 1 17 18 M V30 31 1 17 31 M V30 32 1 17 32 M V30 33 1 18 19 M V30 34 1 18 33 M V30 35 1 18 34 M V30 36 1 19 35 M V30 END BOND M V30 END CTAB M END [\V3000]

3c8517444741af20529e2b226490e1950c3510e57d368afdbe1b36dc3465727a

[H]C1C([H])C(C([H])([H])C([H])(CN)N([H])C(O)C2([H])N([H])C([H])([H])C([H])([H])C2([H])[H])C([H])C([H])C1F

[XYZ] 35 H16 C14 N3 O1 F1 N -0.323 2.545 -1.149 C -0.465 1.435 -0.841 C -0.542 0.008 -0.416 C -1.534 -0.193 0.882 C -2.948 -0.225 0.453 C -3.296 -0.896 -0.732 C -4.488 -0.602 -1.315 C -5.373 0.229 -0.630 F -6.451 0.785 -1.237 C -5.187 0.589 0.753 C -3.922 0.373 1.318 N 0.805 -0.469 -0.180 C 1.371 -0.570 1.017 O 0.844 -0.363 2.127 C 2.893 -0.773 0.850 C 3.719 0.438 1.213 C 4.557 0.752 0.051 C 3.962 -0.043 -1.128 N 3.219 -1.137 -0.612 H -0.952 -0.513 -1.256 H -1.416 0.587 1.644 H -1.229 -1.054 1.420 H -2.710 -1.535 -1.404 H -4.675 -0.961 -2.319 H -6.001 1.143 1.179 H -3.423 0.888 2.181 H 1.432 -0.696 -0.954 H 3.168 -1.628 1.506 H 3.153 1.350 1.341 H 4.199 0.185 2.157 H 5.614 0.719 0.045 H 4.397 1.820 -0.063 H 4.730 -0.407 -1.879 H 3.213 0.584 -1.649 H 3.821 -1.970 -0.576[\XYZ]

[V2000] ChemNLP 3D 35 36 0 0 0 0 0 0 0 0999 V2000 -0.3228 2.5446 -1.1490 N 0 0 0 0 0 1 0 0 0 0 0 0 -0.4655 1.4350 -0.8405 C 0 0 0 0 0 2 0 0 0 0 0 0 -0.5420 0.0084 -0.4162 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5341 -0.1929 0.8822 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9478 -0.2255 0.4527 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.2956 -0.8956 -0.7316 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.4880 -0.6018 -1.3152 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.3732 0.2287 -0.6304 C 0 0 0 0 0 3 0 0 0 0 0 0 -6.4505 0.7853 -1.2371 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.1874 0.5888 0.7533 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.9224 0.3733 1.3181 C 0 0 0 0 0 3 0 0 0 0 0 0 0.8053 -0.4692 -0.1803 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3709 -0.5704 1.0170 C 0 0 0 0 0 3 0 0 0 0 0 0 0.8441 -0.3629 2.1273 O 0 0 0 0 0 1 0 0 0 0 0 0 2.8925 -0.7732 0.8502 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7187 0.4383 1.2133 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5568 0.7523 0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9620 -0.0427 -1.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2190 -1.1368 -0.6124 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9519 -0.5131 -1.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4164 0.5873 1.6441 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2292 -1.0544 1.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7101 -1.5352 -1.4037 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6750 -0.9608 -2.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0008 1.1431 1.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4230 0.8885 2.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4316 -0.6958 -0.9537 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1684 -1.6280 1.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1526 1.3503 1.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1991 0.1846 2.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6141 0.7186 0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3974 1.8200 -0.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7299 -0.4066 -1.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2131 0.5842 -1.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8215 -1.9700 -0.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 12 1 0 3 20 1 0 4 5 1 0 4 21 1 0 4 22 1 0 5 6 1 0 5 11 1 0 6 7 1 0 6 23 1 0 7 8 1 0 7 24 1 0 8 9 1 0 8 10 1 0 10 11 1 0 10 25 1 0 11 26 1 0 12 13 1 0 12 27 1 0 13 14 1 0 13 15 1 0 15 16 1 0 15 19 1 0 15 28 1 0 16 17 1 0 16 29 1 0 16 30 1 0 17 18 1 0 17 31 1 0 17 32 1 0 18 19 1 0 18 33 1 0 18 34 1 0 19 35 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 35 36 0 0 0 M V30 BEGIN ATOM M V30 1 N -0.322762 2.544610 -1.148991 0 VAL=1 M V30 2 C -0.465485 1.435027 -0.840505 0 VAL=2 M V30 3 C -0.541952 0.008362 -0.416180 0 M V30 4 C -1.534130 -0.192869 0.882210 0 M V30 5 C -2.947797 -0.225470 0.452748 0 VAL=3 M V30 6 C -3.295587 -0.895590 -0.731554 0 VAL=3 M V30 7 C -4.487991 -0.601798 -1.315239 0 VAL=3 M V30 8 C -5.373191 0.228669 -0.630364 0 VAL=3 M V30 9 F -6.450529 0.785317 -1.237095 0 M V30 10 C -5.187443 0.588825 0.753272 0 VAL=3 M V30 11 C -3.922362 0.373294 1.318107 0 VAL=3 M V30 12 N 0.805342 -0.469150 -0.180260 0 M V30 13 C 1.370856 -0.570364 1.016950 0 VAL=3 M V30 14 O 0.844092 -0.362857 2.127278 0 VAL=1 M V30 15 C 2.892550 -0.773231 0.850176 0 M V30 16 C 3.718657 0.438347 1.213302 0 M V30 17 C 4.556761 0.752330 0.051473 0 M V30 18 C 3.961957 -0.042683 -1.127700 0 M V30 19 N 3.219030 -1.136781 -0.612404 0 M V30 20 H -0.951877 -0.513053 -1.256464 0 M V30 21 H -1.416378 0.587306 1.644125 0 M V30 22 H -1.229202 -1.054431 1.420092 0 M V30 23 H -2.710096 -1.535220 -1.403743 0 M V30 24 H -4.674958 -0.960827 -2.319376 0 M V30 25 H -6.000814 1.143103 1.179395 0 M V30 26 H -3.423014 0.888492 2.181374 0 M V30 27 H 1.431644 -0.695759 -0.953652 0 M V30 28 H 3.168390 -1.628023 1.506260 0 M V30 29 H 3.152589 1.350303 1.341044 0 M V30 30 H 4.199146 0.184589 2.157353 0 M V30 31 H 5.614140 0.718640 0.045021 0 M V30 32 H 4.397395 1.819982 -0.063056 0 M V30 33 H 4.729868 -0.406634 -1.878850 0 M V30 34 H 3.213087 0.584198 -1.649013 0 M V30 35 H 3.821454 -1.969986 -0.575758 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 3 4 M V30 4 1 3 12 M V30 5 1 3 20 M V30 6 1 4 5 M V30 7 1 4 21 M V30 8 1 4 22 M V30 9 1 5 6 M V30 10 1 5 11 M V30 11 1 6 7 M V30 12 1 6 23 M V30 13 1 7 8 M V30 14 1 7 24 M V30 15 1 8 9 M V30 16 1 8 10 M V30 17 1 10 11 M V30 18 1 10 25 M V30 19 1 11 26 M V30 20 1 12 13 M V30 21 1 12 27 M V30 22 1 13 14 M V30 23 1 13 15 M V30 24 1 15 16 M V30 25 1 15 19 M V30 26 1 15 28 M V30 27 1 16 17 M V30 28 1 16 29 M V30 29 1 16 30 M V30 30 1 17 18 M V30 31 1 17 31 M V30 32 1 17 32 M V30 33 1 18 19 M V30 34 1 18 33 M V30 35 1 18 34 M V30 36 1 19 35 M V30 END BOND M V30 END CTAB M END [\V3000]

7915a632a8824ccb88df3a60902151db5f3a13941fe59b703ebaefbfbb2fbd5d

[H]C1C([H])C(C([H])([H])C([H])(CN)N([H])C(O)C2([H])N([H])C([H])([H])C([H])([H])C2([H])[H])C([H])C([H])C1F

[XYZ] 35 H16 C14 N3 O1 F1 N -0.791 1.854 -0.989 C -0.841 0.817 -0.491 C -0.788 -0.591 -0.137 C -1.742 -1.095 0.882 C -3.098 -0.688 0.460 C -3.493 -1.158 -0.764 C -4.537 -0.459 -1.342 C -5.211 0.553 -0.704 F -6.247 1.263 -1.135 C -4.896 0.958 0.617 C -3.748 0.343 1.169 N 0.584 -1.220 0.166 C 1.439 -0.123 0.602 O 1.107 0.791 1.335 C 2.901 -0.688 0.596 C 3.925 0.186 1.486 C 4.825 0.817 0.356 C 3.971 0.638 -0.893 N 3.346 -0.620 -0.738 H -1.052 -1.101 -1.109 H -1.520 -0.673 1.851 H -1.834 -2.187 0.967 H -2.889 -1.914 -1.313 H -4.798 -0.458 -2.387 H -5.336 1.841 1.084 H -3.331 0.542 2.183 H 0.968 -1.584 -0.796 H 2.841 -1.711 1.006 H 3.350 1.014 1.899 H 4.465 -0.470 2.182 H 5.731 0.315 0.055 H 5.107 1.921 0.410 H 4.641 0.586 -1.685 H 3.247 1.446 -0.951 H 4.001 -1.425 -0.941[\XYZ]

[V2000] ChemNLP 3D 35 36 0 0 0 0 0 0 0 0999 V2000 -0.7913 1.8535 -0.9893 N 0 0 0 0 0 1 0 0 0 0 0 0 -0.8408 0.8168 -0.4915 C 0 0 0 0 0 2 0 0 0 0 0 0 -0.7884 -0.5911 -0.1369 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7420 -1.0952 0.8824 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0978 -0.6884 0.4596 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.4925 -1.1585 -0.7644 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.5368 -0.4592 -1.3418 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.2111 0.5532 -0.7044 C 0 0 0 0 0 3 0 0 0 0 0 0 -6.2472 1.2626 -1.1351 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.8956 0.9577 0.6175 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.7481 0.3425 1.1690 C 0 0 0 0 0 3 0 0 0 0 0 0 0.5838 -1.2199 0.1656 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4392 -0.1228 0.6023 C 0 0 0 0 0 3 0 0 0 0 0 0 1.1067 0.7908 1.3351 O 0 0 0 0 0 1 0 0 0 0 0 0 2.9006 -0.6884 0.5961 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9245 0.1865 1.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8249 0.8169 0.3556 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9710 0.6383 -0.8929 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3463 -0.6197 -0.7379 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0518 -1.1009 -1.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5196 -0.6730 1.8507 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8338 -2.1873 0.9673 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8890 -1.9137 -1.3129 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7979 -0.4580 -2.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3355 1.8412 1.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3306 0.5420 2.1831 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9679 -1.5838 -0.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8405 -1.7110 1.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3504 1.0141 1.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4652 -0.4703 2.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7312 0.3154 0.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1070 1.9211 0.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6413 0.5864 -1.6854 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2465 1.4461 -0.9512 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0007 -1.4247 -0.9406 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 12 1 0 3 20 1 0 4 5 1 0 4 21 1 0 4 22 1 0 5 6 1 0 5 11 1 0 6 7 1 0 6 23 1 0 7 8 1 0 7 24 1 0 8 9 1 0 8 10 1 0 10 11 1 0 10 25 1 0 11 26 1 0 12 13 1 0 12 27 1 0 13 14 1 0 13 15 1 0 15 16 1 0 15 19 1 0 15 28 1 0 16 17 1 0 16 29 1 0 16 30 1 0 17 18 1 0 17 31 1 0 17 32 1 0 18 19 1 0 18 33 1 0 18 34 1 0 19 35 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 35 36 0 0 0 M V30 BEGIN ATOM M V30 1 N -0.791283 1.853529 -0.989254 0 VAL=1 M V30 2 C -0.840763 0.816773 -0.491452 0 VAL=2 M V30 3 C -0.788429 -0.591126 -0.136864 0 M V30 4 C -1.742039 -1.095216 0.882418 0 M V30 5 C -3.097837 -0.688429 0.459613 0 VAL=3 M V30 6 C -3.492532 -1.158450 -0.764367 0 VAL=3 M V30 7 C -4.536837 -0.459158 -1.341775 0 VAL=3 M V30 8 C -5.211120 0.553159 -0.704449 0 VAL=3 M V30 9 F -6.247181 1.262624 -1.135142 0 M V30 10 C -4.895580 0.957714 0.617461 0 VAL=3 M V30 11 C -3.748106 0.342514 1.168998 0 VAL=3 M V30 12 N 0.583797 -1.219855 0.165637 0 M V30 13 C 1.439199 -0.122762 0.602309 0 VAL=3 M V30 14 O 1.106680 0.790751 1.335121 0 VAL=1 M V30 15 C 2.900608 -0.688359 0.596057 0 M V30 16 C 3.924532 0.186472 1.485967 0 M V30 17 C 4.824873 0.816859 0.355614 0 M V30 18 C 3.970959 0.638259 -0.892911 0 M V30 19 N 3.346327 -0.619659 -0.737889 0 M V30 20 H -1.051779 -1.100936 -1.108755 0 M V30 21 H -1.519624 -0.673012 1.850690 0 M V30 22 H -1.833779 -2.187300 0.967268 0 M V30 23 H -2.888985 -1.913658 -1.312943 0 M V30 24 H -4.797862 -0.458018 -2.386956 0 M V30 25 H -5.335515 1.841238 1.083896 0 M V30 26 H -3.330618 0.541957 2.183100 0 M V30 27 H 0.967905 -1.583752 -0.796030 0 M V30 28 H 2.840518 -1.710971 1.006478 0 M V30 29 H 3.350394 1.014130 1.899003 0 M V30 30 H 4.465196 -0.470269 2.182064 0 M V30 31 H 5.731207 0.315434 0.055395 0 M V30 32 H 5.107037 1.921140 0.409799 0 M V30 33 H 4.641257 0.586449 -1.685424 0 M V30 34 H 3.246519 1.446104 -0.951230 0 M V30 35 H 4.000730 -1.424706 -0.940572 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 3 4 M V30 4 1 3 12 M V30 5 1 3 20 M V30 6 1 4 5 M V30 7 1 4 21 M V30 8 1 4 22 M V30 9 1 5 6 M V30 10 1 5 11 M V30 11 1 6 7 M V30 12 1 6 23 M V30 13 1 7 8 M V30 14 1 7 24 M V30 15 1 8 9 M V30 16 1 8 10 M V30 17 1 10 11 M V30 18 1 10 25 M V30 19 1 11 26 M V30 20 1 12 13 M V30 21 1 12 27 M V30 22 1 13 14 M V30 23 1 13 15 M V30 24 1 15 16 M V30 25 1 15 19 M V30 26 1 15 28 M V30 27 1 16 17 M V30 28 1 16 29 M V30 29 1 16 30 M V30 30 1 17 18 M V30 31 1 17 31 M V30 32 1 17 32 M V30 33 1 18 19 M V30 34 1 18 33 M V30 35 1 18 34 M V30 36 1 19 35 M V30 END BOND M V30 END CTAB M END [\V3000]

84eb749e15f2e57aff5d00bc7e110e956ee486bfdb2f4cf70a48605d30e12369

[H]C1C([H])C(C([H])([H])C([H])(CN)N([H])C(O)C2([H])N([H])C([H])([H])C([H])([H])C2([H])[H])C([H])C([H])C1F

[XYZ] 35 H16 C14 N3 O1 F1 N -0.618 1.450 -1.436 C -0.947 0.394 -1.106 C -0.801 -0.831 -0.422 C -1.482 -0.725 0.986 C -2.950 -0.313 0.686 C -3.780 -1.254 0.067 C -4.781 -0.729 -0.736 C -5.137 0.660 -0.582 F -6.149 1.135 -1.385 C -4.454 1.597 0.182 C -3.217 1.086 0.686 N 0.695 -0.882 -0.356 C 1.510 -0.747 0.739 O 1.131 -0.735 1.882 C 3.010 -0.750 0.359 C 3.901 -0.058 1.421 C 4.153 1.349 0.837 C 3.394 1.234 -0.483 N 3.248 -0.134 -0.885 H -1.160 -1.736 -0.898 H -0.842 -0.055 1.538 H -1.515 -1.708 1.506 H -3.559 -2.332 0.100 H -5.475 -1.273 -1.379 H -4.771 2.635 0.217 H -2.530 1.774 1.190 H 1.048 -0.940 -1.321 H 3.396 -1.764 0.256 H 3.346 -0.116 2.412 H 4.866 -0.477 1.663 H 5.177 1.415 0.561 H 3.762 2.169 1.395 H 3.934 1.712 -1.222 H 2.365 1.484 -0.286 H 4.168 -0.574 -1.252[\XYZ]

[V2000] ChemNLP 3D 35 36 0 0 0 0 0 0 0 0999 V2000 -0.6178 1.4497 -1.4361 N 0 0 0 0 0 1 0 0 0 0 0 0 -0.9469 0.3935 -1.1057 C 0 0 0 0 0 2 0 0 0 0 0 0 -0.8011 -0.8310 -0.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4820 -0.7254 0.9858 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9498 -0.3127 0.6859 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.7797 -1.2536 0.0668 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.7808 -0.7289 -0.7364 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.1375 0.6603 -0.5820 C 0 0 0 0 0 3 0 0 0 0 0 0 -6.1494 1.1350 -1.3848 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.4539 1.5966 0.1821 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.2169 1.0863 0.6862 C 0 0 0 0 0 3 0 0 0 0 0 0 0.6950 -0.8817 -0.3558 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5097 -0.7475 0.7387 C 0 0 0 0 0 3 0 0 0 0 0 0 1.1309 -0.7353 1.8824 O 0 0 0 0 0 1 0 0 0 0 0 0 3.0097 -0.7500 0.3587 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9008 -0.0583 1.4206 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1529 1.3487 0.8371 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3939 1.2338 -0.4826 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2482 -0.1343 -0.8847 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1596 -1.7356 -0.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8423 -0.0549 1.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5147 -1.7084 1.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5587 -2.3318 0.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4754 -1.2728 -1.3788 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7714 2.6346 0.2166 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5298 1.7745 1.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0481 -0.9399 -1.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3963 -1.7637 0.2558 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3456 -0.1162 2.4121 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8662 -0.4773 1.6627 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1773 1.4155 0.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7622 2.1693 1.3948 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9341 1.7118 -1.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3648 1.4840 -0.2859 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1679 -0.5738 -1.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 12 1 0 3 20 1 0 4 5 1 0 4 21 1 0 4 22 1 0 5 6 1 0 5 11 1 0 6 7 1 0 6 23 1 0 7 8 1 0 7 24 1 0 8 9 1 0 8 10 1 0 10 11 1 0 10 25 1 0 11 26 1 0 12 13 1 0 12 27 1 0 13 14 1 0 13 15 1 0 15 16 1 0 15 19 1 0 15 28 1 0 16 17 1 0 16 29 1 0 16 30 1 0 17 18 1 0 17 31 1 0 17 32 1 0 18 19 1 0 18 33 1 0 18 34 1 0 19 35 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 35 36 0 0 0 M V30 BEGIN ATOM M V30 1 N -0.617763 1.449724 -1.436077 0 VAL=1 M V30 2 C -0.946863 0.393531 -1.105745 0 VAL=2 M V30 3 C -0.801083 -0.830993 -0.421970 0 M V30 4 C -1.482009 -0.725423 0.985802 0 M V30 5 C -2.949844 -0.312657 0.685941 0 VAL=3 M V30 6 C -3.779721 -1.253637 0.066759 0 VAL=3 M V30 7 C -4.780846 -0.728945 -0.736443 0 VAL=3 M V30 8 C -5.137463 0.660304 -0.581995 0 VAL=3 M V30 9 F -6.149370 1.134984 -1.384844 0 M V30 10 C -4.453940 1.596598 0.182121 0 VAL=3 M V30 11 C -3.216855 1.086288 0.686167 0 VAL=3 M V30 12 N 0.694973 -0.881685 -0.355766 0 M V30 13 C 1.509656 -0.747463 0.738742 0 VAL=3 M V30 14 O 1.130946 -0.735299 1.882412 0 VAL=1 M V30 15 C 3.009691 -0.750025 0.358664 0 M V30 16 C 3.900787 -0.058298 1.420619 0 M V30 17 C 4.152876 1.348746 0.837091 0 M V30 18 C 3.393852 1.233813 -0.482648 0 M V30 19 N 3.248243 -0.134285 -0.884666 0 M V30 20 H -1.159564 -1.735563 -0.898045 0 M V30 21 H -0.842306 -0.054873 1.537965 0 M V30 22 H -1.514738 -1.708399 1.505814 0 M V30 23 H -3.558654 -2.331778 0.100195 0 M V30 24 H -5.475373 -1.272758 -1.378762 0 M V30 25 H -4.771408 2.634597 0.216606 0 M V30 26 H -2.529783 1.774487 1.189834 0 M V30 27 H 1.048136 -0.939875 -1.321386 0 M V30 28 H 3.396262 -1.763736 0.255769 0 M V30 29 H 3.345594 -0.116196 2.412104 0 M V30 30 H 4.866187 -0.477306 1.662703 0 M V30 31 H 5.177264 1.415499 0.561344 0 M V30 32 H 3.762182 2.169264 1.394773 0 M V30 33 H 3.934131 1.711768 -1.221979 0 M V30 34 H 2.364804 1.483984 -0.285935 0 M V30 35 H 4.167859 -0.573848 -1.252420 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 3 4 M V30 4 1 3 12 M V30 5 1 3 20 M V30 6 1 4 5 M V30 7 1 4 21 M V30 8 1 4 22 M V30 9 1 5 6 M V30 10 1 5 11 M V30 11 1 6 7 M V30 12 1 6 23 M V30 13 1 7 8 M V30 14 1 7 24 M V30 15 1 8 9 M V30 16 1 8 10 M V30 17 1 10 11 M V30 18 1 10 25 M V30 19 1 11 26 M V30 20 1 12 13 M V30 21 1 12 27 M V30 22 1 13 14 M V30 23 1 13 15 M V30 24 1 15 16 M V30 25 1 15 19 M V30 26 1 15 28 M V30 27 1 16 17 M V30 28 1 16 29 M V30 29 1 16 30 M V30 30 1 17 18 M V30 31 1 17 31 M V30 32 1 17 32 M V30 33 1 18 19 M V30 34 1 18 33 M V30 35 1 18 34 M V30 36 1 19 35 M V30 END BOND M V30 END CTAB M END [\V3000]

63cabd95e9c8a8318e69e5a4f160418fdd7076607fead14420e25f4b8d461044

[H]C1C([H])C(C([H])([H])C([H])(CN)N([H])C(O)C2([H])N([H])C([H])([H])C([H])([H])C2([H])[H])C([H])C([H])C1F

[XYZ] 35 H16 C14 N3 O1 F1 N -0.438 2.002 -0.805 C -0.430 0.859 -0.584 C -0.457 -0.586 -0.576 C -1.522 -1.038 0.400 C -2.907 -0.495 -0.047 C -3.985 -1.316 -0.560 C -5.258 -0.796 -0.717 C -5.492 0.569 -0.475 F -6.733 1.093 -0.676 C -4.411 1.401 0.018 C -3.162 0.831 0.321 N 0.874 -1.091 -0.230 C 1.556 -0.525 0.832 O 1.063 0.171 1.707 C 3.060 -0.867 0.747 C 3.812 0.150 1.613 C 4.123 1.367 0.611 C 3.711 0.710 -0.800 N 3.527 -0.734 -0.634 H -0.705 -0.949 -1.566 H -1.215 -0.733 1.405 H -1.435 -2.170 0.413 H -3.865 -2.431 -0.796 H -6.042 -1.410 -1.196 H -4.579 2.443 0.239 H -2.387 1.430 0.776 H 1.524 -1.310 -0.999 H 3.171 -1.852 1.148 H 3.094 0.429 2.452 H 4.740 -0.327 2.013 H 5.278 1.546 0.654 H 3.636 2.352 0.794 H 4.415 0.986 -1.571 H 2.733 1.137 -1.104 H 4.446 -1.231 -0.737[\XYZ]

[V2000] ChemNLP 3D 35 36 0 0 0 0 0 0 0 0999 V2000 -0.4378 2.0023 -0.8051 N 0 0 0 0 0 1 0 0 0 0 0 0 -0.4297 0.8588 -0.5836 C 0 0 0 0 0 2 0 0 0 0 0 0 -0.4565 -0.5865 -0.5757 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5217 -1.0384 0.4003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9069 -0.4951 -0.0468 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.9847 -1.3160 -0.5596 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.2580 -0.7965 -0.7173 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.4924 0.5693 -0.4752 C 0 0 0 0 0 3 0 0 0 0 0 0 -6.7325 1.0934 -0.6760 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.4114 1.4012 0.0184 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.1622 0.8306 0.3214 C 0 0 0 0 0 3 0 0 0 0 0 0 0.8736 -1.0908 -0.2299 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5557 -0.5246 0.8316 C 0 0 0 0 0 3 0 0 0 0 0 0 1.0630 0.1708 1.7073 O 0 0 0 0 0 1 0 0 0 0 0 0 3.0595 -0.8675 0.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8122 0.1505 1.6129 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1232 1.3667 0.6109 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7109 0.7103 -0.8004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5266 -0.7340 -0.6337 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7049 -0.9485 -1.5656 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2151 -0.7330 1.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4347 -2.1703 0.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8652 -2.4305 -0.7957 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0417 -1.4101 -1.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5787 2.4431 0.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3866 1.4298 0.7764 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5238 -1.3097 -0.9991 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1709 -1.8522 1.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0939 0.4294 2.4519 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7403 -0.3274 2.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2780 1.5461 0.6539 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6357 2.3515 0.7943 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 0.9860 -1.5706 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7328 1.1367 -1.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4462 -1.2306 -0.7374 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 12 1 0 3 20 1 0 4 5 1 0 4 21 1 0 4 22 1 0 5 6 1 0 5 11 1 0 6 7 1 0 6 23 1 0 7 8 1 0 7 24 1 0 8 9 1 0 8 10 1 0 10 11 1 0 10 25 1 0 11 26 1 0 12 13 1 0 12 27 1 0 13 14 1 0 13 15 1 0 15 16 1 0 15 19 1 0 15 28 1 0 16 17 1 0 16 29 1 0 16 30 1 0 17 18 1 0 17 31 1 0 17 32 1 0 18 19 1 0 18 33 1 0 18 34 1 0 19 35 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 35 36 0 0 0 M V30 BEGIN ATOM M V30 1 N -0.437788 2.002277 -0.805084 0 VAL=1 M V30 2 C -0.429727 0.858758 -0.583588 0 VAL=2 M V30 3 C -0.456507 -0.586482 -0.575732 0 M V30 4 C -1.521703 -1.038368 0.400254 0 M V30 5 C -2.906937 -0.495143 -0.046821 0 VAL=3 M V30 6 C -3.984669 -1.315956 -0.559559 0 VAL=3 M V30 7 C -5.257957 -0.796455 -0.717321 0 VAL=3 M V30 8 C -5.492445 0.569297 -0.475212 0 VAL=3 M V30 9 F -6.732519 1.093416 -0.675961 0 M V30 10 C -4.411384 1.401222 0.018404 0 VAL=3 M V30 11 C -3.162179 0.830617 0.321417 0 VAL=3 M V30 12 N 0.873649 -1.090779 -0.229897 0 M V30 13 C 1.555716 -0.524606 0.831610 0 VAL=3 M V30 14 O 1.063017 0.170773 1.707349 0 VAL=1 M V30 15 C 3.059527 -0.867450 0.747035 0 M V30 16 C 3.812160 0.150486 1.612892 0 M V30 17 C 4.123180 1.366677 0.610863 0 M V30 18 C 3.710933 0.710265 -0.800359 0 M V30 19 N 3.526562 -0.733980 -0.633713 0 M V30 20 H -0.704941 -0.948520 -1.565632 0 M V30 21 H -1.215089 -0.733013 1.405186 0 M V30 22 H -1.434657 -2.170266 0.413077 0 M V30 23 H -3.865157 -2.430522 -0.795662 0 M V30 24 H -6.041656 -1.410111 -1.196045 0 M V30 25 H -4.578691 2.443072 0.239072 0 M V30 26 H -2.386643 1.429793 0.776384 0 M V30 27 H 1.523828 -1.309713 -0.999092 0 M V30 28 H 3.170942 -1.852209 1.147885 0 M V30 29 H 3.093936 0.429413 2.451897 0 M V30 30 H 4.740327 -0.327435 2.013101 0 M V30 31 H 5.278048 1.546103 0.653938 0 M V30 32 H 3.635663 2.351519 0.794298 0 M V30 33 H 4.415199 0.986039 -1.570574 0 M V30 34 H 2.732798 1.136695 -1.104214 0 M V30 35 H 4.446222 -1.230561 -0.737351 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 3 4 M V30 4 1 3 12 M V30 5 1 3 20 M V30 6 1 4 5 M V30 7 1 4 21 M V30 8 1 4 22 M V30 9 1 5 6 M V30 10 1 5 11 M V30 11 1 6 7 M V30 12 1 6 23 M V30 13 1 7 8 M V30 14 1 7 24 M V30 15 1 8 9 M V30 16 1 8 10 M V30 17 1 10 11 M V30 18 1 10 25 M V30 19 1 11 26 M V30 20 1 12 13 M V30 21 1 12 27 M V30 22 1 13 14 M V30 23 1 13 15 M V30 24 1 15 16 M V30 25 1 15 19 M V30 26 1 15 28 M V30 27 1 16 17 M V30 28 1 16 29 M V30 29 1 16 30 M V30 30 1 17 18 M V30 31 1 17 31 M V30 32 1 17 32 M V30 33 1 18 19 M V30 34 1 18 33 M V30 35 1 18 34 M V30 36 1 19 35 M V30 END BOND M V30 END CTAB M END [\V3000]

5f595ef288e7618ccbac66118d77505d05cf3ff72c45d04ea214465cb3624a16

[H].[H].[H]C1C([H])C(C([H])([H])C([H])(CN)N([H])C(O)C2([H])N([H])C([H])([H])CC2([H])[H])C([H])C([H])C1F

[XYZ] 35 H16 C14 N3 O1 F1 N -0.058 2.115 -0.825 C -0.368 0.989 -0.608 C -0.557 -0.458 -0.429 C -1.575 -0.779 0.717 C -2.937 -0.354 0.365 C -3.548 -1.035 -0.783 C -4.858 -0.667 -1.220 C -5.454 0.457 -0.614 F -6.679 0.831 -1.031 C -4.819 1.153 0.479 C -3.552 0.833 0.932 N 0.814 -0.967 -0.166 C 1.485 -0.478 0.919 O 0.979 0.121 1.839 C 2.953 -0.869 0.774 C 3.908 0.143 1.421 C 4.114 1.262 0.275 C 3.690 0.488 -1.076 N 3.394 -0.910 -0.612 H -0.897 -0.873 -1.371 H -1.276 -0.238 1.602 H -1.487 -1.883 0.873 H -3.123 -1.940 -1.407 H -5.328 -1.215 -2.087 H -5.219 2.076 0.893 H -3.110 1.408 1.853 H 1.271 -1.421 -0.960 H 3.025 -1.887 1.229 H 3.497 0.476 2.459 H 4.918 -0.411 1.485 H 5.242 1.725 0.309 H 3.402 2.198 0.509 H 4.435 0.337 -1.907 H 2.803 0.940 -1.638 H 4.239 -1.522 -0.587[\XYZ]

[V2000] ChemNLP 3D 35 34 0 0 0 0 0 0 0 0999 V2000 -0.0579 2.1155 -0.8254 N 0 0 0 0 0 1 0 0 0 0 0 0 -0.3680 0.9890 -0.6084 C 0 0 0 0 0 2 0 0 0 0 0 0 -0.5567 -0.4579 -0.4286 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5746 -0.7794 0.7171 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9374 -0.3541 0.3645 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.5478 -1.0347 -0.7827 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.8585 -0.6671 -1.2202 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.4540 0.4565 -0.6145 C 0 0 0 0 0 3 0 0 0 0 0 0 -6.6792 0.8308 -1.0309 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.8191 1.1529 0.4795 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.5522 0.8334 0.9319 C 0 0 0 0 0 3 0 0 0 0 0 0 0.8140 -0.9666 -0.1662 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4849 -0.4778 0.9192 C 0 0 0 0 0 3 0 0 0 0 0 0 0.9793 0.1212 1.8385 O 0 0 0 0 0 1 0 0 0 0 0 0 2.9525 -0.8688 0.7737 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9080 0.1432 1.4207 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1143 1.2616 0.2747 C 0 0 0 0 0 2 0 0 0 0 0 0 3.6896 0.4876 -1.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3943 -0.9098 -0.6120 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8970 -0.8732 -1.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2758 -0.2382 1.6023 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4865 -1.8829 0.8735 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1225 -1.9400 -1.4073 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3280 -1.2152 -2.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2194 2.0760 0.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1097 1.4078 1.8535 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2709 -1.4207 -0.9603 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0251 -1.8867 1.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4972 0.4757 2.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9184 -0.4111 1.4854 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2419 1.7254 0.3091 H 0 0 0 0 0 15 0 0 0 0 0 0 3.4017 2.1978 0.5090 H 0 0 0 0 0 15 0 0 0 0 0 0 4.4347 0.3365 -1.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8026 0.9395 -1.6378 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2387 -1.5225 -0.5868 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 12 1 0 3 20 1 0 4 5 1 0 4 21 1 0 4 22 1 0 5 6 1 0 5 11 1 0 6 7 1 0 6 23 1 0 7 8 1 0 7 24 1 0 8 9 1 0 8 10 1 0 10 11 1 0 10 25 1 0 11 26 1 0 12 13 1 0 12 27 1 0 13 14 1 0 13 15 1 0 15 16 1 0 15 19 1 0 15 28 1 0 16 17 1 0 16 29 1 0 16 30 1 0 17 18 1 0 18 19 1 0 18 33 1 0 18 34 1 0 19 35 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 35 34 0 0 0 M V30 BEGIN ATOM M V30 1 N -0.057926 2.115499 -0.825369 0 VAL=1 M V30 2 C -0.368047 0.988959 -0.608442 0 VAL=2 M V30 3 C -0.556688 -0.457940 -0.428641 0 M V30 4 C -1.574606 -0.779377 0.717071 0 M V30 5 C -2.937410 -0.354089 0.364512 0 VAL=3 M V30 6 C -3.547765 -1.034715 -0.782735 0 VAL=3 M V30 7 C -4.858500 -0.667067 -1.220159 0 VAL=3 M V30 8 C -5.453984 0.456502 -0.614495 0 VAL=3 M V30 9 F -6.679151 0.830799 -1.030926 0 M V30 10 C -4.819068 1.152940 0.479461 0 VAL=3 M V30 11 C -3.552238 0.833374 0.931929 0 VAL=3 M V30 12 N 0.814024 -0.966630 -0.166226 0 M V30 13 C 1.484908 -0.477779 0.919162 0 VAL=3 M V30 14 O 0.979250 0.121179 1.838522 0 VAL=1 M V30 15 C 2.952526 -0.868818 0.773742 0 M V30 16 C 3.908046 0.143234 1.420668 0 M V30 17 C 4.114261 1.261580 0.274651 0 VAL=2 M V30 18 C 3.689610 0.487632 -1.075711 0 M V30 19 N 3.394273 -0.909772 -0.612024 0 M V30 20 H -0.897007 -0.873167 -1.371439 0 M V30 21 H -1.275767 -0.238231 1.602324 0 M V30 22 H -1.486531 -1.882859 0.873483 0 M V30 23 H -3.122516 -1.940041 -1.407272 0 M V30 24 H -5.328010 -1.215222 -2.086827 0 M V30 25 H -5.219357 2.076003 0.893133 0 M V30 26 H -3.109660 1.407833 1.853482 0 M V30 27 H 1.270895 -1.420738 -0.960262 0 M V30 28 H 3.025146 -1.886711 1.228611 0 M V30 29 H 3.497246 0.475684 2.458786 0 M V30 30 H 4.918405 -0.411079 1.485351 0 M V30 31 H 5.241919 1.725446 0.309149 0 VAL=-1 M V30 32 H 3.401720 2.197759 0.509000 0 VAL=-1 M V30 33 H 4.434651 0.336502 -1.907169 0 M V30 34 H 2.802622 0.939525 -1.637837 0 M V30 35 H 4.238673 -1.522470 -0.586842 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 3 4 M V30 4 1 3 12 M V30 5 1 3 20 M V30 6 1 4 5 M V30 7 1 4 21 M V30 8 1 4 22 M V30 9 1 5 6 M V30 10 1 5 11 M V30 11 1 6 7 M V30 12 1 6 23 M V30 13 1 7 8 M V30 14 1 7 24 M V30 15 1 8 9 M V30 16 1 8 10 M V30 17 1 10 11 M V30 18 1 10 25 M V30 19 1 11 26 M V30 20 1 12 13 M V30 21 1 12 27 M V30 22 1 13 14 M V30 23 1 13 15 M V30 24 1 15 16 M V30 25 1 15 19 M V30 26 1 15 28 M V30 27 1 16 17 M V30 28 1 16 29 M V30 29 1 16 30 M V30 30 1 17 18 M V30 31 1 18 19 M V30 32 1 18 33 M V30 33 1 18 34 M V30 34 1 19 35 M V30 END BOND M V30 END CTAB M END [\V3000]

7d313e70ed5e7fa160dd213b78deb9b89c907d8816ca246101e1f8a8f9bd5eaa

[H].[H].[H].[H]C1C([H])C(C([H])([H])C([H])(CN)N([H])C(O)C2([H])CC([H])C([H])([H])N2[H])C([H])C([H])C1F

[XYZ] 35 H16 C14 N3 O1 F1 N -0.242 2.666 -0.141 C -0.445 1.502 -0.209 C -0.501 -0.002 -0.491 C -1.566 -0.653 0.498 C -2.905 -0.265 -0.012 C -3.680 -1.188 -0.695 C -4.962 -0.911 -1.042 C -5.544 0.268 -0.599 F -6.924 0.372 -0.780 C -4.792 1.284 0.021 C -3.469 1.018 0.347 N 0.827 -0.633 -0.289 C 1.472 -0.420 0.903 O 0.981 0.055 1.940 C 2.946 -0.915 0.859 C 3.808 0.306 1.419 C 4.742 0.721 0.075 C 3.869 0.111 -1.069 N 3.381 -1.205 -0.554 H -0.859 -0.277 -1.527 H -1.309 -0.269 1.521 H -1.363 -1.727 0.521 H -3.304 -2.168 -1.124 H -5.616 -1.676 -1.472 H -5.313 2.144 0.383 H -2.911 1.757 0.941 H 1.444 -0.954 -1.023 H 3.109 -1.852 1.562 H 3.227 1.336 1.827 H 4.443 -0.159 2.382 H 5.764 0.202 -0.116 H 4.863 1.913 -0.033 H 4.337 0.034 -2.109 H 2.979 0.773 -1.202 H 4.189 -1.832 -0.576[\XYZ]

[V2000] ChemNLP 3D 35 33 0 0 0 0 0 0 0 0999 V2000 -0.2419 2.6659 -0.1409 N 0 0 0 0 0 1 0 0 0 0 0 0 -0.4450 1.5016 -0.2092 C 0 0 0 0 0 2 0 0 0 0 0 0 -0.5008 -0.0021 -0.4911 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5664 -0.6526 0.4984 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9046 -0.2647 -0.0118 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.6803 -1.1884 -0.6954 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.9622 -0.9107 -1.0417 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.5438 0.2681 -0.5992 C 0 0 0 0 0 3 0 0 0 0 0 0 -6.9242 0.3724 -0.7797 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.7923 1.2843 0.0211 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.4695 1.0177 0.3466 C 0 0 0 0 0 3 0 0 0 0 0 0 0.8275 -0.6329 -0.2889 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4722 -0.4201 0.9034 C 0 0 0 0 0 3 0 0 0 0 0 0 0.9810 0.0545 1.9396 O 0 0 0 0 0 1 0 0 0 0 0 0 2.9463 -0.9150 0.8585 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8083 0.3056 1.4193 C 0 0 0 0 0 2 0 0 0 0 0 0 4.7420 0.7215 0.0749 C 0 0 0 0 0 3 0 0 0 0 0 0 3.8688 0.1106 -1.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3809 -1.2052 -0.5537 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8588 -0.2773 -1.5271 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3095 -0.2690 1.5215 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3633 -1.7274 0.5213 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3042 -2.1677 -1.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6160 -1.6763 -1.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3130 2.1442 0.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9108 1.7574 0.9405 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4441 -0.9544 -1.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1085 -1.8518 1.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2273 1.3364 1.8275 H 0 0 0 0 0 15 0 0 0 0 0 0 4.4433 -0.1586 2.3821 H 0 0 0 0 0 15 0 0 0 0 0 0 5.7642 0.2015 -0.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8630 1.9129 -0.0325 H 0 0 0 0 0 15 0 0 0 0 0 0 4.3366 0.0336 -2.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9792 0.7727 -1.2024 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1892 -1.8325 -0.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 12 1 0 3 20 1 0 4 5 1 0 4 21 1 0 4 22 1 0 5 6 1 0 5 11 1 0 6 7 1 0 6 23 1 0 7 8 1 0 7 24 1 0 8 9 1 0 8 10 1 0 10 11 1 0 10 25 1 0 11 26 1 0 12 13 1 0 12 27 1 0 13 14 1 0 13 15 1 0 15 16 1 0 15 19 1 0 15 28 1 0 16 17 1 0 17 18 1 0 17 31 1 0 18 19 1 0 18 33 1 0 18 34 1 0 19 35 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 35 33 0 0 0 M V30 BEGIN ATOM M V30 1 N -0.241947 2.665871 -0.140879 0 VAL=1 M V30 2 C -0.444978 1.501645 -0.209199 0 VAL=2 M V30 3 C -0.500834 -0.002095 -0.491052 0 M V30 4 C -1.566387 -0.652574 0.498374 0 M V30 5 C -2.904558 -0.264652 -0.011755 0 VAL=3 M V30 6 C -3.680276 -1.188365 -0.695358 0 VAL=3 M V30 7 C -4.962222 -0.910740 -1.041724 0 VAL=3 M V30 8 C -5.543796 0.268109 -0.599196 0 VAL=3 M V30 9 F -6.924179 0.372398 -0.779653 0 M V30 10 C -4.792298 1.284292 0.021139 0 VAL=3 M V30 11 C -3.469450 1.017680 0.346582 0 VAL=3 M V30 12 N 0.827475 -0.632944 -0.288945 0 M V30 13 C 1.472195 -0.420064 0.903407 0 VAL=3 M V30 14 O 0.980995 0.054505 1.939588 0 VAL=1 M V30 15 C 2.946294 -0.915026 0.858508 0 M V30 16 C 3.808296 0.305602 1.419258 0 VAL=2 M V30 17 C 4.742048 0.721488 0.074917 0 VAL=3 M V30 18 C 3.868800 0.110577 -1.069084 0 M V30 19 N 3.380856 -1.205168 -0.553681 0 M V30 20 H -0.858763 -0.277257 -1.527083 0 M V30 21 H -1.309495 -0.269049 1.521454 0 M V30 22 H -1.363346 -1.727395 0.521268 0 M V30 23 H -3.304234 -2.167718 -1.123836 0 M V30 24 H -5.615971 -1.676335 -1.471901 0 M V30 25 H -5.313014 2.144234 0.382621 0 M V30 26 H -2.910789 1.757372 0.940514 0 M V30 27 H 1.444070 -0.954443 -1.022787 0 M V30 28 H 3.108539 -1.851800 1.561515 0 M V30 29 H 3.227279 1.336428 1.827461 0 VAL=-1 M V30 30 H 4.443289 -0.158610 2.382140 0 VAL=-1 M V30 31 H 5.764204 0.201537 -0.115971 0 M V30 32 H 4.863041 1.912910 -0.032505 0 VAL=-1 M V30 33 H 4.336572 0.033569 -2.108598 0 M V30 34 H 2.979192 0.772710 -1.202376 0 M V30 35 H 4.189210 -1.832469 -0.575914 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 3 4 M V30 4 1 3 12 M V30 5 1 3 20 M V30 6 1 4 5 M V30 7 1 4 21 M V30 8 1 4 22 M V30 9 1 5 6 M V30 10 1 5 11 M V30 11 1 6 7 M V30 12 1 6 23 M V30 13 1 7 8 M V30 14 1 7 24 M V30 15 1 8 9 M V30 16 1 8 10 M V30 17 1 10 11 M V30 18 1 10 25 M V30 19 1 11 26 M V30 20 1 12 13 M V30 21 1 12 27 M V30 22 1 13 14 M V30 23 1 13 15 M V30 24 1 15 16 M V30 25 1 15 19 M V30 26 1 15 28 M V30 27 1 16 17 M V30 28 1 17 18 M V30 29 1 17 31 M V30 30 1 18 19 M V30 31 1 18 33 M V30 32 1 18 34 M V30 33 1 19 35 M V30 END BOND M V30 END CTAB M END [\V3000]

499aba34c9a0f2c95c63c3340fbd530876634061b1468ab1a8245d9901ee56f0

[H]C1C([H])C(C([H])([H])C([H])(CN)N([H])C(O)C2([H])N([H])C([H])([H])C([H])([H])C2([H])[H])C([H])C([H])C1F

[XYZ] 35 H16 C14 N3 O1 F1 N -0.984 -0.366 -3.383 C -0.587 -0.461 -2.311 C -0.111 -0.598 -0.937 C -1.107 -1.442 -0.102 C -2.444 -0.753 0.006 C -2.680 0.158 1.035 C -3.893 0.826 1.121 C -4.857 0.569 0.163 F -6.028 1.206 0.241 C -4.652 -0.326 -0.873 C -3.434 -0.984 -0.947 N 0.052 0.729 -0.369 C 0.857 1.063 0.680 O 0.697 2.116 1.258 C 1.966 0.085 1.040 C 2.985 0.667 2.040 C 4.361 0.324 1.452 C 4.054 -0.661 0.316 N 2.724 -0.281 -0.168 H 0.868 -1.096 -0.955 H -0.675 -1.589 0.891 H -1.213 -2.418 -0.582 H -1.913 0.344 1.778 H -4.089 1.534 1.916 H -5.431 -0.499 -1.605 H -3.254 -1.686 -1.754 H -0.724 1.364 -0.499 H 1.508 -0.825 1.452 H 2.848 1.747 2.133 H 2.847 0.221 3.027 H 5.025 -0.119 2.197 H 4.840 1.221 1.053 H 4.014 -1.689 0.690 H 4.770 -0.608 -0.506 H 2.837 0.570 -0.722[\XYZ]

[V2000] ChemNLP 3D 35 36 0 0 0 0 0 0 0 0999 V2000 -0.9839 -0.3657 -3.3832 N 0 0 0 0 0 1 0 0 0 0 0 0 -0.5867 -0.4608 -2.3113 C 0 0 0 0 0 2 0 0 0 0 0 0 -0.1109 -0.5977 -0.9367 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1070 -1.4417 -0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4440 -0.7529 0.0059 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.6801 0.1577 1.0346 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.8928 0.8262 1.1213 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.8575 0.5693 0.1631 C 0 0 0 0 0 3 0 0 0 0 0 0 -6.0276 1.2057 0.2408 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.6525 -0.3256 -0.8728 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.4343 -0.9844 -0.9467 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0524 0.7285 -0.3687 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8575 1.0631 0.6795 C 0 0 0 0 0 3 0 0 0 0 0 0 0.6965 2.1161 1.2577 O 0 0 0 0 0 1 0 0 0 0 0 0 1.9656 0.0847 1.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9848 0.6671 2.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3607 0.3236 1.4525 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0540 -0.6614 0.3161 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7239 -0.2806 -0.1682 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -1.0961 -0.9552 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6754 -1.5894 0.8911 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2126 -2.4177 -0.5818 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9134 0.3439 1.7783 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0888 1.5344 1.9160 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4310 -0.4986 -1.6046 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2539 -1.6861 -1.7536 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7240 1.3641 -0.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5084 -0.8248 1.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8482 1.7467 2.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8474 0.2212 3.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0249 -0.1191 2.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8403 1.2208 1.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0138 -1.6893 0.6899 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7699 -0.6078 -0.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8369 0.5701 -0.7223 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 12 1 0 3 20 1 0 4 5 1 0 4 21 1 0 4 22 1 0 5 6 1 0 5 11 1 0 6 7 1 0 6 23 1 0 7 8 1 0 7 24 1 0 8 9 1 0 8 10 1 0 10 11 1 0 10 25 1 0 11 26 1 0 12 13 1 0 12 27 1 0 13 14 1 0 13 15 1 0 15 16 1 0 15 19 1 0 15 28 1 0 16 17 1 0 16 29 1 0 16 30 1 0 17 18 1 0 17 31 1 0 17 32 1 0 18 19 1 0 18 33 1 0 18 34 1 0 19 35 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 35 36 0 0 0 M V30 BEGIN ATOM M V30 1 N -0.983874 -0.365716 -3.383205 0 VAL=1 M V30 2 C -0.586747 -0.460836 -2.311337 0 VAL=2 M V30 3 C -0.110886 -0.597716 -0.936663 0 M V30 4 C -1.107046 -1.441733 -0.101878 0 M V30 5 C -2.444019 -0.752888 0.005880 0 VAL=3 M V30 6 C -2.680147 0.157742 1.034566 0 VAL=3 M V30 7 C -3.892777 0.826189 1.121319 0 VAL=3 M V30 8 C -4.857476 0.569327 0.163085 0 VAL=3 M V30 9 F -6.027614 1.205716 0.240808 0 M V30 10 C -4.652487 -0.325637 -0.872763 0 VAL=3 M V30 11 C -3.434338 -0.984449 -0.946676 0 VAL=3 M V30 12 N 0.052403 0.728537 -0.368721 0 M V30 13 C 0.857492 1.063074 0.679528 0 VAL=3 M V30 14 O 0.696526 2.116133 1.257728 0 VAL=1 M V30 15 C 1.965637 0.084658 1.039524 0 M V30 16 C 2.984794 0.667126 2.039645 0 M V30 17 C 4.360673 0.323594 1.452494 0 M V30 18 C 4.053957 -0.661365 0.316112 0 M V30 19 N 2.723891 -0.280560 -0.168189 0 M V30 20 H 0.868049 -1.096071 -0.955234 0 M V30 21 H -0.675423 -1.589423 0.891150 0 M V30 22 H -1.212580 -2.417719 -0.581808 0 M V30 23 H -1.913356 0.343909 1.778276 0 M V30 24 H -4.088807 1.534449 1.915968 0 M V30 25 H -5.430974 -0.498649 -1.604642 0 M V30 26 H -3.253949 -1.686088 -1.753560 0 M V30 27 H -0.724006 1.364067 -0.499041 0 M V30 28 H 1.508428 -0.824778 1.452013 0 M V30 29 H 2.848218 1.746739 2.132835 0 M V30 30 H 2.847394 0.221209 3.026569 0 M V30 31 H 5.024877 -0.119054 2.196763 0 M V30 32 H 4.840334 1.220805 1.053100 0 M V30 33 H 4.013757 -1.689290 0.689926 0 M V30 34 H 4.769858 -0.607755 -0.506264 0 M V30 35 H 2.836874 0.570092 -0.722252 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 3 4 M V30 4 1 3 12 M V30 5 1 3 20 M V30 6 1 4 5 M V30 7 1 4 21 M V30 8 1 4 22 M V30 9 1 5 6 M V30 10 1 5 11 M V30 11 1 6 7 M V30 12 1 6 23 M V30 13 1 7 8 M V30 14 1 7 24 M V30 15 1 8 9 M V30 16 1 8 10 M V30 17 1 10 11 M V30 18 1 10 25 M V30 19 1 11 26 M V30 20 1 12 13 M V30 21 1 12 27 M V30 22 1 13 14 M V30 23 1 13 15 M V30 24 1 15 16 M V30 25 1 15 19 M V30 26 1 15 28 M V30 27 1 16 17 M V30 28 1 16 29 M V30 29 1 16 30 M V30 30 1 17 18 M V30 31 1 17 31 M V30 32 1 17 32 M V30 33 1 18 19 M V30 34 1 18 33 M V30 35 1 18 34 M V30 36 1 19 35 M V30 END BOND M V30 END CTAB M END [\V3000]

714ddeed6ac9645b3dac3bdd2644f8aaad8a5e99345a9ee0a6efb9fa563df6ab

[H]C1C([H])C(C([H])([H])C([H])(CN)N([H])C(O)C2([H])N([H])C([H])([H])C([H])([H])C2([H])[H])C([H])C([H])C1F

[XYZ] 35 H16 C14 N3 O1 F1 N -1.657 0.045 -3.228 C -0.894 -0.161 -2.381 C -0.107 -0.441 -1.243 C -0.918 -1.556 -0.353 C -2.287 -0.954 -0.051 C -2.368 0.124 0.837 C -3.605 0.762 0.915 C -4.732 0.470 0.178 F -5.942 1.233 0.418 C -4.694 -0.582 -0.712 C -3.483 -1.227 -0.811 N -0.044 0.788 -0.505 C 0.886 1.270 0.313 O 0.815 2.304 0.939 C 1.980 0.330 0.928 C 2.962 0.923 1.901 C 3.955 -0.167 2.139 C 4.200 -0.664 0.757 N 2.805 -0.656 0.126 H 0.916 -0.746 -1.498 H -0.298 -1.731 0.537 H -0.903 -2.573 -0.819 H -1.611 0.385 1.614 H -3.441 1.580 1.628 H -5.668 -0.802 -1.159 H -3.242 -2.058 -1.487 H -0.882 1.411 -0.699 H 1.373 -0.465 1.477 H 3.446 1.825 1.433 H 2.653 1.379 2.797 H 3.578 -0.936 2.780 H 4.839 0.292 2.538 H 4.722 -1.580 0.680 H 4.722 0.063 0.157 H 2.883 -0.346 -0.924[\XYZ]

[V2000] ChemNLP 3D 35 36 0 0 0 0 0 0 0 0999 V2000 -1.6569 0.0448 -3.2280 N 0 0 0 0 0 1 0 0 0 0 0 0 -0.8938 -0.1607 -2.3813 C 0 0 0 0 0 2 0 0 0 0 0 0 -0.1067 -0.4408 -1.2428 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9179 -1.5557 -0.3529 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2868 -0.9541 -0.0506 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3679 0.1242 0.8367 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.6048 0.7624 0.9147 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.7317 0.4697 0.1776 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.9425 1.2333 0.4180 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.6940 -0.5821 -0.7124 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.4828 -1.2269 -0.8111 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.0444 0.7882 -0.5049 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8862 1.2699 0.3130 C 0 0 0 0 0 3 0 0 0 0 0 0 0.8150 2.3043 0.9392 O 0 0 0 0 0 1 0 0 0 0 0 0 1.9803 0.3301 0.9283 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9622 0.9228 1.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9555 -0.1675 2.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1998 -0.6639 0.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8050 -0.6563 0.1264 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9162 -0.7455 -1.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2978 -1.7308 0.5373 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9027 -2.5734 -0.8193 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6109 0.3850 1.6137 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4406 1.5804 1.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6684 -0.8021 -1.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2419 -2.0577 -1.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8821 1.4112 -0.6985 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3727 -0.4648 1.4767 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4456 1.8247 1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6526 1.3790 2.7971 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5781 -0.9363 2.7803 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8391 0.2921 2.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7224 -1.5799 0.6799 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7218 0.0629 0.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8827 -0.3455 -0.9244 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 12 1 0 3 20 1 0 4 5 1 0 4 21 1 0 4 22 1 0 5 6 1 0 5 11 1 0 6 7 1 0 6 23 1 0 7 8 1 0 7 24 1 0 8 9 1 0 8 10 1 0 10 11 1 0 10 25 1 0 11 26 1 0 12 13 1 0 12 27 1 0 13 14 1 0 13 15 1 0 15 16 1 0 15 19 1 0 15 28 1 0 16 17 1 0 16 29 1 0 16 30 1 0 17 18 1 0 17 31 1 0 17 32 1 0 18 19 1 0 18 33 1 0 18 34 1 0 19 35 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 35 36 0 0 0 M V30 BEGIN ATOM M V30 1 N -1.656877 0.044838 -3.227989 0 VAL=1 M V30 2 C -0.893766 -0.160702 -2.381264 0 VAL=2 M V30 3 C -0.106656 -0.440772 -1.242842 0 M V30 4 C -0.917889 -1.555652 -0.352901 0 M V30 5 C -2.286787 -0.954121 -0.050629 0 VAL=3 M V30 6 C -2.367931 0.124211 0.836735 0 VAL=3 M V30 7 C -3.604758 0.762393 0.914737 0 VAL=3 M V30 8 C -4.731679 0.469664 0.177580 0 VAL=3 M V30 9 F -5.942458 1.233291 0.417969 0 M V30 10 C -4.693979 -0.582148 -0.712416 0 VAL=3 M V30 11 C -3.482757 -1.226850 -0.811106 0 VAL=3 M V30 12 N -0.044352 0.788220 -0.504940 0 M V30 13 C 0.886153 1.269935 0.312968 0 VAL=3 M V30 14 O 0.815012 2.304263 0.939237 0 VAL=1 M V30 15 C 1.980328 0.330114 0.928256 0 M V30 16 C 2.962166 0.922772 1.900990 0 M V30 17 C 3.955454 -0.167494 2.138750 0 M V30 18 C 4.199821 -0.663859 0.756998 0 M V30 19 N 2.804986 -0.656254 0.126384 0 M V30 20 H 0.916216 -0.745503 -1.498408 0 M V30 21 H -0.297838 -1.730820 0.537288 0 M V30 22 H -0.902670 -2.573448 -0.819342 0 M V30 23 H -1.610871 0.385021 1.613742 0 M V30 24 H -3.440636 1.580406 1.627997 0 M V30 25 H -5.668421 -0.802114 -1.158540 0 M V30 26 H -3.241925 -2.057720 -1.487209 0 M V30 27 H -0.882105 1.411196 -0.698532 0 M V30 28 H 1.372652 -0.464751 1.476717 0 M V30 29 H 3.445605 1.824721 1.432984 0 M V30 30 H 2.652617 1.379034 2.797064 0 M V30 31 H 3.578051 -0.936306 2.780251 0 M V30 32 H 4.839065 0.292073 2.537678 0 M V30 33 H 4.722424 -1.579861 0.679858 0 M V30 34 H 4.721815 0.062852 0.156828 0 M V30 35 H 2.882733 -0.345508 -0.924426 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 3 4 M V30 4 1 3 12 M V30 5 1 3 20 M V30 6 1 4 5 M V30 7 1 4 21 M V30 8 1 4 22 M V30 9 1 5 6 M V30 10 1 5 11 M V30 11 1 6 7 M V30 12 1 6 23 M V30 13 1 7 8 M V30 14 1 7 24 M V30 15 1 8 9 M V30 16 1 8 10 M V30 17 1 10 11 M V30 18 1 10 25 M V30 19 1 11 26 M V30 20 1 12 13 M V30 21 1 12 27 M V30 22 1 13 14 M V30 23 1 13 15 M V30 24 1 15 16 M V30 25 1 15 19 M V30 26 1 15 28 M V30 27 1 16 17 M V30 28 1 16 29 M V30 29 1 16 30 M V30 30 1 17 18 M V30 31 1 17 31 M V30 32 1 17 32 M V30 33 1 18 19 M V30 34 1 18 33 M V30 35 1 18 34 M V30 36 1 19 35 M V30 END BOND M V30 END CTAB M END [\V3000]

5c1a3d7234d298d0d75363726a8469ece8af53bcddc80036007517a7f0f38235

[H]C1C([H])C(C([H])([H])C([H])(CN)N([H])C(O)C2([H])N([H])C([H])([H])C([H])([H])C2([H])[H])C([H])C([H])C1F

[XYZ] 35 H16 C14 N3 O1 F1 N -1.033 -0.330 -3.082 C -0.658 -0.379 -1.992 C -0.102 -0.238 -0.641 C -1.100 -0.949 0.434 C -2.573 -0.645 0.294 C -3.168 0.036 1.315 C -4.513 0.431 1.244 C -5.134 0.256 0.027 F -6.321 0.802 -0.302 C -4.516 -0.428 -1.012 C -3.278 -0.970 -0.845 N 0.219 1.100 -0.328 C 1.184 1.473 0.641 O 1.359 2.652 0.804 C 2.113 0.301 0.932 C 3.300 0.446 1.904 C 4.280 -0.797 1.507 C 3.865 -0.965 -0.018 N 2.939 0.158 -0.314 H 0.769 -0.725 -0.633 H -0.729 -0.702 1.416 H -0.992 -1.980 0.273 H -2.696 0.187 2.279 H -5.082 0.825 2.090 H -5.200 -0.564 -1.844 H -2.813 -1.536 -1.656 H -0.484 1.860 -0.431 H 1.619 -0.677 1.154 H 3.838 1.396 1.886 H 2.835 0.273 2.873 H 3.954 -1.580 2.149 H 5.194 -0.337 1.775 H 3.285 -1.907 -0.177 H 4.708 -1.102 -0.704 H 3.483 1.061 -0.394[\XYZ]

[V2000] ChemNLP 3D 35 36 0 0 0 0 0 0 0 0999 V2000 -1.0334 -0.3301 -3.0823 N 0 0 0 0 0 1 0 0 0 0 0 0 -0.6578 -0.3786 -1.9916 C 0 0 0 0 0 2 0 0 0 0 0 0 -0.1016 -0.2383 -0.6414 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1001 -0.9490 0.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5734 -0.6450 0.2936 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.1681 0.0365 1.3150 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.5126 0.4307 1.2439 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.1344 0.2558 0.0274 C 0 0 0 0 0 3 0 0 0 0 0 0 -6.3209 0.8019 -0.3023 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.5162 -0.4280 -1.0121 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.2784 -0.9695 -0.8450 C 0 0 0 0 0 3 0 0 0 0 0 0 0.2187 1.1001 -0.3282 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1843 1.4728 0.6412 C 0 0 0 0 0 3 0 0 0 0 0 0 1.3590 2.6515 0.8038 O 0 0 0 0 0 1 0 0 0 0 0 0 2.1134 0.3007 0.9318 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2999 0.4458 1.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2797 -0.7969 1.5068 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8646 -0.9649 -0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9385 0.1583 -0.3141 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7692 -0.7253 -0.6326 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7293 -0.7020 1.4155 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9916 -1.9796 0.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6956 0.1873 2.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0817 0.8249 2.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1999 -0.5640 -1.8439 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8131 -1.5358 -1.6555 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4841 1.8596 -0.4313 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6191 -0.6767 1.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8377 1.3962 1.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8353 0.2727 2.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9541 -1.5803 2.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1940 -0.3370 1.7749 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2850 -1.9073 -0.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7079 -1.1017 -0.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4831 1.0613 -0.3937 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 12 1 0 3 20 1 0 4 5 1 0 4 21 1 0 4 22 1 0 5 6 1 0 5 11 1 0 6 7 1 0 6 23 1 0 7 8 1 0 7 24 1 0 8 9 1 0 8 10 1 0 10 11 1 0 10 25 1 0 11 26 1 0 12 13 1 0 12 27 1 0 13 14 1 0 13 15 1 0 15 16 1 0 15 19 1 0 15 28 1 0 16 17 1 0 16 29 1 0 16 30 1 0 17 18 1 0 17 31 1 0 17 32 1 0 18 19 1 0 18 33 1 0 18 34 1 0 19 35 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 35 36 0 0 0 M V30 BEGIN ATOM M V30 1 N -1.033354 -0.330118 -3.082335 0 VAL=1 M V30 2 C -0.657798 -0.378557 -1.991635 0 VAL=2 M V30 3 C -0.101592 -0.238302 -0.641391 0 M V30 4 C -1.100079 -0.948959 0.434001 0 M V30 5 C -2.573447 -0.645043 0.293624 0 VAL=3 M V30 6 C -3.168124 0.036493 1.314976 0 VAL=3 M V30 7 C -4.512622 0.430745 1.243931 0 VAL=3 M V30 8 C -5.134406 0.255754 0.027441 0 VAL=3 M V30 9 F -6.320857 0.801922 -0.302282 0 M V30 10 C -4.516236 -0.427973 -1.012086 0 VAL=3 M V30 11 C -3.278367 -0.969508 -0.845014 0 VAL=3 M V30 12 N 0.218674 1.100107 -0.328224 0 M V30 13 C 1.184322 1.472779 0.641245 0 VAL=3 M V30 14 O 1.358973 2.651528 0.803758 0 VAL=1 M V30 15 C 2.113372 0.300705 0.931764 0 M V30 16 C 3.299872 0.445849 1.903975 0 M V30 17 C 4.279736 -0.796938 1.506836 0 M V30 18 C 3.864629 -0.964900 -0.018391 0 M V30 19 N 2.938506 0.158301 -0.314140 0 M V30 20 H 0.769229 -0.725310 -0.632595 0 M V30 21 H -0.729337 -0.702006 1.415547 0 M V30 22 H -0.991585 -1.979611 0.273097 0 M V30 23 H -2.695579 0.187329 2.279096 0 M V30 24 H -5.081707 0.824921 2.090105 0 M V30 25 H -5.199926 -0.563987 -1.843887 0 M V30 26 H -2.813119 -1.535807 -1.655545 0 M V30 27 H -0.484127 1.859598 -0.431287 0 M V30 28 H 1.619074 -0.676712 1.153962 0 M V30 29 H 3.837744 1.396217 1.885614 0 M V30 30 H 2.835264 0.272742 2.872712 0 M V30 31 H 3.954143 -1.580263 2.149313 0 M V30 32 H 5.194001 -0.337040 1.774871 0 M V30 33 H 3.285047 -1.907296 -0.177356 0 M V30 34 H 4.707946 -1.101701 -0.703534 0 M V30 35 H 3.483125 1.061283 -0.393692 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 3 4 M V30 4 1 3 12 M V30 5 1 3 20 M V30 6 1 4 5 M V30 7 1 4 21 M V30 8 1 4 22 M V30 9 1 5 6 M V30 10 1 5 11 M V30 11 1 6 7 M V30 12 1 6 23 M V30 13 1 7 8 M V30 14 1 7 24 M V30 15 1 8 9 M V30 16 1 8 10 M V30 17 1 10 11 M V30 18 1 10 25 M V30 19 1 11 26 M V30 20 1 12 13 M V30 21 1 12 27 M V30 22 1 13 14 M V30 23 1 13 15 M V30 24 1 15 16 M V30 25 1 15 19 M V30 26 1 15 28 M V30 27 1 16 17 M V30 28 1 16 29 M V30 29 1 16 30 M V30 30 1 17 18 M V30 31 1 17 31 M V30 32 1 17 32 M V30 33 1 18 19 M V30 34 1 18 33 M V30 35 1 18 34 M V30 36 1 19 35 M V30 END BOND M V30 END CTAB M END [\V3000]

0d6715d9d9ade2f448b2455ec49865f5ab4958c1c6790b7438720537b9aa406e

[H]C1C([H])C(C([H])([H])C([H])(CN)N([H])C(O)C2([H])N([H])C([H])([H])C([H])([H])C2([H])[H])C([H])C([H])C1F

[XYZ] 35 H16 C14 N3 O1 F1 N 0.032 -1.177 -3.238 C -0.180 -0.816 -2.174 C -0.093 -0.489 -0.689 C -1.346 -1.114 -0.037 C -2.627 -0.301 0.122 C -3.224 0.049 1.311 C -4.533 0.410 1.421 C -5.199 0.421 0.246 F -6.461 0.877 0.122 C -4.582 0.241 -1.038 C -3.274 -0.138 -1.143 N 0.237 0.783 -0.298 C 0.987 1.079 0.882 O 0.816 2.100 1.423 C 2.162 0.049 1.107 C 3.284 0.752 1.814 C 4.484 0.177 1.010 C 3.934 -0.697 -0.097 N 2.603 -0.166 -0.320 H 0.713 -1.114 -0.279 H -1.249 -1.528 0.961 H -1.441 -1.935 -0.739 H -2.730 0.008 2.277 H -4.891 0.745 2.391 H -5.195 0.476 -1.938 H -2.762 -0.338 -2.069 H -0.548 1.440 -0.356 H 1.833 -1.004 1.515 H 3.087 1.788 1.508 H 3.323 0.713 2.871 H 5.336 -0.279 1.598 H 4.889 1.015 0.427 H 3.805 -1.732 0.266 H 4.625 -0.857 -0.978 H 2.608 0.695 -0.862[\XYZ]

[V2000] ChemNLP 3D 35 36 0 0 0 0 0 0 0 0999 V2000 0.0316 -1.1770 -3.2376 N 0 0 0 0 0 1 0 0 0 0 0 0 -0.1796 -0.8165 -2.1738 C 0 0 0 0 0 2 0 0 0 0 0 0 -0.0925 -0.4893 -0.6894 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3455 -1.1140 -0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6266 -0.3011 0.1222 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.2236 0.0490 1.3109 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.5330 0.4100 1.4206 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.1986 0.4215 0.2457 C 0 0 0 0 0 3 0 0 0 0 0 0 -6.4605 0.8767 0.1217 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.5815 0.2406 -1.0379 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.2737 -0.1379 -1.1426 C 0 0 0 0 0 3 0 0 0 0 0 0 0.2368 0.7832 -0.2975 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9870 1.0787 0.8820 C 0 0 0 0 0 3 0 0 0 0 0 0 0.8158 2.1002 1.4234 O 0 0 0 0 0 1 0 0 0 0 0 0 2.1616 0.0485 1.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2842 0.7520 1.8143 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4839 0.1766 1.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9342 -0.6967 -0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6027 -0.1659 -0.3202 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7134 -1.1144 -0.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2485 -1.5275 0.9606 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4409 -1.9352 -0.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7298 0.0077 2.2767 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8909 0.7447 2.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1953 0.4757 -1.9377 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7618 -0.3376 -2.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5477 1.4396 -0.3558 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8335 -1.0045 1.5153 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0868 1.7885 1.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3230 0.7134 2.8707 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3365 -0.2786 1.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8893 1.0151 0.4273 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8046 -1.7324 0.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6253 -0.8571 -0.9775 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6084 0.6947 -0.8617 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 12 1 0 3 20 1 0 4 5 1 0 4 21 1 0 4 22 1 0 5 6 1 0 5 11 1 0 6 7 1 0 6 23 1 0 7 8 1 0 7 24 1 0 8 9 1 0 8 10 1 0 10 11 1 0 10 25 1 0 11 26 1 0 12 13 1 0 12 27 1 0 13 14 1 0 13 15 1 0 15 16 1 0 15 19 1 0 15 28 1 0 16 17 1 0 16 29 1 0 16 30 1 0 17 18 1 0 17 31 1 0 17 32 1 0 18 19 1 0 18 33 1 0 18 34 1 0 19 35 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 35 36 0 0 0 M V30 BEGIN ATOM M V30 1 N 0.031572 -1.176951 -3.237617 0 VAL=1 M V30 2 C -0.179595 -0.816472 -2.173812 0 VAL=2 M V30 3 C -0.092543 -0.489298 -0.689380 0 M V30 4 C -1.345526 -1.113964 -0.036584 0 M V30 5 C -2.626643 -0.301073 0.122174 0 VAL=3 M V30 6 C -3.223637 0.048999 1.310865 0 VAL=3 M V30 7 C -4.532964 0.409958 1.420562 0 VAL=3 M V30 8 C -5.198622 0.421491 0.245653 0 VAL=3 M V30 9 F -6.460504 0.876713 0.121747 0 M V30 10 C -4.581508 0.240569 -1.037946 0 VAL=3 M V30 11 C -3.273704 -0.137850 -1.142604 0 VAL=3 M V30 12 N 0.236791 0.783198 -0.297545 0 M V30 13 C 0.987033 1.078682 0.882032 0 VAL=3 M V30 14 O 0.815817 2.100178 1.423442 0 VAL=1 M V30 15 C 2.161597 0.048544 1.107440 0 M V30 16 C 3.284175 0.752004 1.814261 0 M V30 17 C 4.483913 0.176556 1.010170 0 M V30 18 C 3.934157 -0.696682 -0.096686 0 M V30 19 N 2.602714 -0.165917 -0.320245 0 M V30 20 H 0.713425 -1.114427 -0.279250 0 M V30 21 H -1.248533 -1.527534 0.960635 0 M V30 22 H -1.440917 -1.935210 -0.739038 0 M V30 23 H -2.729825 0.007743 2.276703 0 M V30 24 H -4.890902 0.744729 2.390946 0 M V30 25 H -5.195337 0.475653 -1.937710 0 M V30 26 H -2.761792 -0.337601 -2.069211 0 M V30 27 H -0.547738 1.439601 -0.355817 0 M V30 28 H 1.833474 -1.004498 1.515293 0 M V30 29 H 3.086757 1.788472 1.507701 0 M V30 30 H 3.323036 0.713410 2.870690 0 M V30 31 H 5.336450 -0.278645 1.597955 0 M V30 32 H 4.889277 1.015071 0.427272 0 M V30 33 H 3.804631 -1.732380 0.266002 0 M V30 34 H 4.625250 -0.857120 -0.977504 0 M V30 35 H 2.608379 0.694661 -0.861674 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 3 4 M V30 4 1 3 12 M V30 5 1 3 20 M V30 6 1 4 5 M V30 7 1 4 21 M V30 8 1 4 22 M V30 9 1 5 6 M V30 10 1 5 11 M V30 11 1 6 7 M V30 12 1 6 23 M V30 13 1 7 8 M V30 14 1 7 24 M V30 15 1 8 9 M V30 16 1 8 10 M V30 17 1 10 11 M V30 18 1 10 25 M V30 19 1 11 26 M V30 20 1 12 13 M V30 21 1 12 27 M V30 22 1 13 14 M V30 23 1 13 15 M V30 24 1 15 16 M V30 25 1 15 19 M V30 26 1 15 28 M V30 27 1 16 17 M V30 28 1 16 29 M V30 29 1 16 30 M V30 30 1 17 18 M V30 31 1 17 31 M V30 32 1 17 32 M V30 33 1 18 19 M V30 34 1 18 33 M V30 35 1 18 34 M V30 36 1 19 35 M V30 END BOND M V30 END CTAB M END [\V3000]

f2da73315626f411e9e784b82c7f3739bb453225a047aaa6db330535c0fe7e7e

[H].[H].[H].[H]C1C([H])C(C([H])([H])C([H])(CN)N([H])C(O)C2([H])C([H])CC([H])([H])N2[H])C([H])C([H])C1F

[XYZ] 35 H16 C14 N3 O1 F1 N -1.581 0.040 -3.040 C -0.759 -0.321 -2.155 C -0.092 -0.419 -0.865 C -0.979 -1.189 0.149 C -2.314 -0.618 0.049 C -2.872 0.309 1.023 C -4.201 0.811 1.006 C -5.089 0.323 0.010 F -6.365 0.845 0.006 C -4.597 -0.629 -0.911 C -3.194 -0.992 -0.911 N 0.168 0.928 -0.419 C 1.085 1.252 0.599 O 1.007 2.393 1.087 C 2.075 0.209 1.010 C 3.213 0.703 1.891 C 4.509 -0.287 1.642 C 4.100 -1.055 0.354 N 2.808 -0.310 -0.162 H 0.894 -0.867 -1.061 H -0.538 -1.072 1.178 H -1.010 -2.357 -0.034 H -2.094 0.717 1.752 H -4.434 1.564 1.691 H -5.307 -1.011 -1.696 H -2.903 -1.727 -1.668 H -0.499 1.649 -0.564 H 1.581 -0.673 1.534 H 3.409 1.807 1.629 H 2.756 0.612 3.000 H 4.731 -1.159 2.545 H 5.713 0.361 1.507 H 3.879 -2.130 0.457 H 4.808 -0.954 -0.472 H 3.120 0.494 -0.768[\XYZ]

[V2000] ChemNLP 3D 35 33 0 0 0 0 0 0 0 0999 V2000 -1.5810 0.0397 -3.0397 N 0 0 0 0 0 1 0 0 0 0 0 0 -0.7592 -0.3209 -2.1550 C 0 0 0 0 0 2 0 0 0 0 0 0 -0.0917 -0.4193 -0.8651 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9788 -1.1890 0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3143 -0.6176 0.0488 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.8720 0.3093 1.0227 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.2011 0.8115 1.0061 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.0890 0.3233 0.0101 C 0 0 0 0 0 3 0 0 0 0 0 0 -6.3652 0.8452 0.0056 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.5968 -0.6289 -0.9110 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.1944 -0.9917 -0.9114 C 0 0 0 0 0 3 0 0 0 0 0 0 0.1683 0.9278 -0.4193 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0848 1.2519 0.5991 C 0 0 0 0 0 3 0 0 0 0 0 0 1.0075 2.3928 1.0870 O 0 0 0 0 0 1 0 0 0 0 0 0 2.0746 0.2092 1.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2126 0.7034 1.8911 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5092 -0.2867 1.6419 C 0 0 0 0 0 2 0 0 0 0 0 0 4.1003 -1.0548 0.3535 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8083 -0.3095 -0.1623 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8941 -0.8668 -1.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5377 -1.0722 1.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0102 -2.3571 -0.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0939 0.7167 1.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4342 1.5641 1.6908 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3067 -1.0109 -1.6961 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9035 -1.7273 -1.6679 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4993 1.6491 -0.5644 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5813 -0.6733 1.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4093 1.8073 1.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7558 0.6120 2.9999 H 0 0 0 0 0 15 0 0 0 0 0 0 4.7307 -1.1587 2.5455 H 0 0 0 0 0 15 0 0 0 0 0 0 5.7130 0.3609 1.5075 H 0 0 0 0 0 15 0 0 0 0 0 0 3.8788 -2.1296 0.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8080 -0.9537 -0.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1200 0.4937 -0.7681 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 12 1 0 3 20 1 0 4 5 1 0 4 21 1 0 4 22 1 0 5 6 1 0 5 11 1 0 6 7 1 0 6 23 1 0 7 8 1 0 7 24 1 0 8 9 1 0 8 10 1 0 10 11 1 0 10 25 1 0 11 26 1 0 12 13 1 0 12 27 1 0 13 14 1 0 13 15 1 0 15 16 1 0 15 19 1 0 15 28 1 0 16 17 1 0 16 29 1 0 17 18 1 0 18 19 1 0 18 33 1 0 18 34 1 0 19 35 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 35 33 0 0 0 M V30 BEGIN ATOM M V30 1 N -1.580974 0.039687 -3.039681 0 VAL=1 M V30 2 C -0.759174 -0.320890 -2.155045 0 VAL=2 M V30 3 C -0.091690 -0.419282 -0.865108 0 M V30 4 C -0.978812 -1.188973 0.149203 0 M V30 5 C -2.314267 -0.617643 0.048806 0 VAL=3 M V30 6 C -2.871989 0.309317 1.022699 0 VAL=3 M V30 7 C -4.201054 0.811464 1.006092 0 VAL=3 M V30 8 C -5.089006 0.323324 0.010100 0 VAL=3 M V30 9 F -6.365232 0.845177 0.005577 0 M V30 10 C -4.596845 -0.628906 -0.911022 0 VAL=3 M V30 11 C -3.194415 -0.991721 -0.911417 0 VAL=3 M V30 12 N 0.168326 0.927806 -0.419271 0 M V30 13 C 1.084780 1.251882 0.599083 0 VAL=3 M V30 14 O 1.007491 2.392752 1.087014 0 VAL=1 M V30 15 C 2.074565 0.209244 1.010331 0 M V30 16 C 3.212590 0.703393 1.891128 0 VAL=3 M V30 17 C 4.509239 -0.286701 1.641870 0 VAL=2 M V30 18 C 4.100277 -1.054766 0.353547 0 M V30 19 N 2.808269 -0.309525 -0.162250 0 M V30 20 H 0.894083 -0.866770 -1.060681 0 M V30 21 H -0.537670 -1.072168 1.178190 0 M V30 22 H -1.010192 -2.357124 -0.033541 0 M V30 23 H -2.093903 0.716726 1.751696 0 M V30 24 H -4.434187 1.564103 1.690783 0 M V30 25 H -5.306654 -1.010865 -1.696147 0 M V30 26 H -2.903461 -1.727265 -1.667875 0 M V30 27 H -0.499323 1.649053 -0.564351 0 M V30 28 H 1.581254 -0.673340 1.534492 0 M V30 29 H 3.409254 1.807276 1.629087 0 M V30 30 H 2.755797 0.612000 2.999867 0 VAL=-1 M V30 31 H 4.730734 -1.158659 2.545484 0 VAL=-1 M V30 32 H 5.712972 0.360936 1.507467 0 VAL=-1 M V30 33 H 3.878804 -2.129563 0.457083 0 M V30 34 H 4.807953 -0.953716 -0.471564 0 M V30 35 H 3.120009 0.493657 -0.768146 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 3 4 M V30 4 1 3 12 M V30 5 1 3 20 M V30 6 1 4 5 M V30 7 1 4 21 M V30 8 1 4 22 M V30 9 1 5 6 M V30 10 1 5 11 M V30 11 1 6 7 M V30 12 1 6 23 M V30 13 1 7 8 M V30 14 1 7 24 M V30 15 1 8 9 M V30 16 1 8 10 M V30 17 1 10 11 M V30 18 1 10 25 M V30 19 1 11 26 M V30 20 1 12 13 M V30 21 1 12 27 M V30 22 1 13 14 M V30 23 1 13 15 M V30 24 1 15 16 M V30 25 1 15 19 M V30 26 1 15 28 M V30 27 1 16 17 M V30 28 1 16 29 M V30 29 1 17 18 M V30 30 1 18 19 M V30 31 1 18 33 M V30 32 1 18 34 M V30 33 1 19 35 M V30 END BOND M V30 END CTAB M END [\V3000]

b01edf4d29fc6603fa3dfd819f16f495798c151f10e5fc734807591e658bbd52

[H]C1C([H])C(C([H])([H])C([H])(CN)N([H])C(O)C2([H])N([H])C([H])([H])C([H])([H])C2([H])[H])C([H])C([H])C1F

[XYZ] 35 H16 C14 N3 O1 F1 N -1.043 -0.257 -3.462 C -0.667 -0.444 -2.404 C -0.148 -0.601 -1.062 C -0.996 -1.550 -0.184 C -2.322 -0.853 -0.003 C -2.429 0.111 1.010 C -3.592 0.841 1.148 C -4.671 0.560 0.273 F -5.779 1.285 0.407 C -4.573 -0.346 -0.753 C -3.382 -1.042 -0.894 N 0.003 0.733 -0.560 C 0.731 1.081 0.522 O 0.527 2.174 1.046 C 1.801 0.103 0.989 C 2.696 0.712 2.062 C 4.123 0.219 1.719 C 3.924 -0.691 0.505 N 2.701 -0.213 -0.146 H 0.863 -1.045 -1.168 H -0.475 -1.694 0.750 H -1.166 -2.501 -0.675 H -1.606 0.233 1.727 H -3.712 1.531 1.968 H -5.366 -0.628 -1.423 H -3.227 -1.721 -1.705 H -0.802 1.339 -0.603 H 1.283 -0.832 1.317 H 2.589 1.801 2.074 H 2.388 0.371 3.040 H 4.658 -0.263 2.546 H 4.712 1.109 1.416 H 3.748 -1.742 0.781 H 4.811 -0.674 -0.151 H 2.915 0.658 -0.623[\XYZ]

[V2000] ChemNLP 3D 35 36 0 0 0 0 0 0 0 0999 V2000 -1.0427 -0.2574 -3.4622 N 0 0 0 0 0 1 0 0 0 0 0 0 -0.6668 -0.4438 -2.4039 C 0 0 0 0 0 2 0 0 0 0 0 0 -0.1476 -0.6010 -1.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9963 -1.5499 -0.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3220 -0.8532 -0.0029 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.4286 0.1108 1.0099 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.5918 0.8411 1.1482 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.6714 0.5603 0.2729 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.7789 1.2849 0.4068 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.5732 -0.3465 -0.7533 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.3819 -1.0422 -0.8943 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0029 0.7330 -0.5603 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7314 1.0809 0.5218 C 0 0 0 0 0 3 0 0 0 0 0 0 0.5270 2.1738 1.0456 O 0 0 0 0 0 1 0 0 0 0 0 0 1.8007 0.1031 0.9895 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6965 0.7119 2.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1235 0.2193 1.7193 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9235 -0.6912 0.5055 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7011 -0.2135 -0.1457 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8627 -1.0453 -1.1679 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4748 -1.6935 0.7505 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1656 -2.5006 -0.6747 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6060 0.2328 1.7271 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7118 1.5312 1.9678 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3661 -0.6277 -1.4227 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2270 -1.7212 -1.7053 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8024 1.3388 -0.6031 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2833 -0.8320 1.3169 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5886 1.8011 2.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3876 0.3714 3.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6585 -0.2628 2.5464 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7123 1.1088 1.4158 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7483 -1.7419 0.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8108 -0.6745 -0.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9149 0.6580 -0.6226 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 12 1 0 3 20 1 0 4 5 1 0 4 21 1 0 4 22 1 0 5 6 1 0 5 11 1 0 6 7 1 0 6 23 1 0 7 8 1 0 7 24 1 0 8 9 1 0 8 10 1 0 10 11 1 0 10 25 1 0 11 26 1 0 12 13 1 0 12 27 1 0 13 14 1 0 13 15 1 0 15 16 1 0 15 19 1 0 15 28 1 0 16 17 1 0 16 29 1 0 16 30 1 0 17 18 1 0 17 31 1 0 17 32 1 0 18 19 1 0 18 33 1 0 18 34 1 0 19 35 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 35 36 0 0 0 M V30 BEGIN ATOM M V30 1 N -1.042662 -0.257415 -3.462190 0 VAL=1 M V30 2 C -0.666785 -0.443794 -2.403879 0 VAL=2 M V30 3 C -0.147626 -0.601030 -1.061707 0 M V30 4 C -0.996303 -1.549870 -0.184234 0 M V30 5 C -2.321988 -0.853171 -0.002873 0 VAL=3 M V30 6 C -2.428642 0.110814 1.009861 0 VAL=3 M V30 7 C -3.591793 0.841111 1.148164 0 VAL=3 M V30 8 C -4.671379 0.560285 0.272934 0 VAL=3 M V30 9 F -5.778911 1.284861 0.406776 0 M V30 10 C -4.573154 -0.346466 -0.753295 0 VAL=3 M V30 11 C -3.381862 -1.042239 -0.894307 0 VAL=3 M V30 12 N 0.002922 0.733033 -0.560342 0 M V30 13 C 0.731380 1.080927 0.521782 0 VAL=3 M V30 14 O 0.527045 2.173816 1.045599 0 VAL=1 M V30 15 C 1.800678 0.103072 0.989456 0 M V30 16 C 2.696453 0.711893 2.061980 0 M V30 17 C 4.123453 0.219338 1.719271 0 M V30 18 C 3.923515 -0.691162 0.505478 0 M V30 19 N 2.701147 -0.213462 -0.145744 0 M V30 20 H 0.862713 -1.045290 -1.167897 0 M V30 21 H -0.474761 -1.693502 0.750481 0 M V30 22 H -1.165603 -2.500591 -0.674715 0 M V30 23 H -1.605993 0.232832 1.727112 0 M V30 24 H -3.711790 1.531239 1.967813 0 M V30 25 H -5.366142 -0.627659 -1.422695 0 M V30 26 H -3.226987 -1.721180 -1.705265 0 M V30 27 H -0.802358 1.338791 -0.603051 0 M V30 28 H 1.283348 -0.832012 1.316881 0 M V30 29 H 2.588572 1.801148 2.073923 0 M V30 30 H 2.387588 0.371449 3.039898 0 M V30 31 H 4.658483 -0.262798 2.546431 0 M V30 32 H 4.712275 1.108798 1.415849 0 M V30 33 H 3.748279 -1.741881 0.780708 0 M V30 34 H 4.810754 -0.674484 -0.150571 0 M V30 35 H 2.914902 0.657965 -0.622560 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 3 4 M V30 4 1 3 12 M V30 5 1 3 20 M V30 6 1 4 5 M V30 7 1 4 21 M V30 8 1 4 22 M V30 9 1 5 6 M V30 10 1 5 11 M V30 11 1 6 7 M V30 12 1 6 23 M V30 13 1 7 8 M V30 14 1 7 24 M V30 15 1 8 9 M V30 16 1 8 10 M V30 17 1 10 11 M V30 18 1 10 25 M V30 19 1 11 26 M V30 20 1 12 13 M V30 21 1 12 27 M V30 22 1 13 14 M V30 23 1 13 15 M V30 24 1 15 16 M V30 25 1 15 19 M V30 26 1 15 28 M V30 27 1 16 17 M V30 28 1 16 29 M V30 29 1 16 30 M V30 30 1 17 18 M V30 31 1 17 31 M V30 32 1 17 32 M V30 33 1 18 19 M V30 34 1 18 33 M V30 35 1 18 34 M V30 36 1 19 35 M V30 END BOND M V30 END CTAB M END [\V3000]

0ab7adc50482aab5830581d0258906633999fd587428dd6d69c1b2ea854a8116

[H]C1C([H])C(C([H])([H])C([H])(CN)N([H])C(O)C2([H])N([H])C([H])([H])C([H])([H])C2([H])[H])C([H])C([H])C1F

[XYZ] 35 H16 C14 N3 O1 F1 N -1.519 -0.290 -3.185 C -0.801 -0.242 -2.215 C -0.091 -0.392 -0.922 C -1.012 -1.222 -0.009 C -2.425 -0.661 0.048 C -2.712 0.407 0.934 C -4.013 0.931 0.964 C -4.936 0.434 0.004 F -6.162 0.979 -0.010 C -4.708 -0.619 -0.877 C -3.442 -1.192 -0.839 N 0.183 0.925 -0.334 C 1.034 1.132 0.738 O 0.918 2.131 1.404 C 2.091 0.083 1.012 C 3.096 0.674 2.025 C 4.466 0.009 1.529 C 4.106 -0.834 0.277 N 2.806 -0.291 -0.201 H 0.865 -0.877 -1.118 H -0.448 -1.201 0.961 H -1.100 -2.277 -0.368 H -1.870 0.840 1.580 H -4.251 1.827 1.602 H -5.502 -0.981 -1.551 H -3.169 -2.016 -1.509 H -0.596 1.555 -0.404 H 1.607 -0.824 1.375 H 3.101 1.802 1.924 H 2.839 0.410 3.071 H 4.927 -0.658 2.338 H 5.154 0.875 1.252 H 3.971 -1.897 0.478 H 4.850 -0.734 -0.546 H 3.041 0.525 -0.752[\XYZ]

[V2000] ChemNLP 3D 35 36 0 0 0 0 0 0 0 0999 V2000 -1.5191 -0.2898 -3.1851 N 0 0 0 0 0 1 0 0 0 0 0 0 -0.8008 -0.2422 -2.2151 C 0 0 0 0 0 2 0 0 0 0 0 0 -0.0907 -0.3924 -0.9217 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0119 -1.2216 -0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4253 -0.6614 0.0476 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.7118 0.4069 0.9342 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.0131 0.9311 0.9636 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.9362 0.4342 0.0041 C 0 0 0 0 0 3 0 0 0 0 0 0 -6.1617 0.9785 -0.0104 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.7076 -0.6187 -0.8774 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.4424 -1.1916 -0.8393 C 0 0 0 0 0 3 0 0 0 0 0 0 0.1832 0.9254 -0.3343 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0339 1.1319 0.7377 C 0 0 0 0 0 3 0 0 0 0 0 0 0.9183 2.1312 1.4040 O 0 0 0 0 0 1 0 0 0 0 0 0 2.0906 0.0835 1.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0962 0.6742 2.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4658 0.0089 1.5292 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1056 -0.8336 0.2765 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8058 -0.2907 -0.2006 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8648 -0.8768 -1.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4482 -1.2007 0.9612 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1004 -2.2775 -0.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8695 0.8396 1.5799 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2511 1.8266 1.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5021 -0.9807 -1.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1692 -2.0163 -1.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5957 1.5549 -0.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6071 -0.8240 1.3754 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1007 1.8019 1.9236 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8391 0.4096 3.0715 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9267 -0.6584 2.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1542 0.8755 1.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9706 -1.8975 0.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8498 -0.7337 -0.5456 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0411 0.5254 -0.7523 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 12 1 0 3 20 1 0 4 5 1 0 4 21 1 0 4 22 1 0 5 6 1 0 5 11 1 0 6 7 1 0 6 23 1 0 7 8 1 0 7 24 1 0 8 9 1 0 8 10 1 0 10 11 1 0 10 25 1 0 11 26 1 0 12 13 1 0 12 27 1 0 13 14 1 0 13 15 1 0 15 16 1 0 15 19 1 0 15 28 1 0 16 17 1 0 16 29 1 0 16 30 1 0 17 18 1 0 17 31 1 0 17 32 1 0 18 19 1 0 18 33 1 0 18 34 1 0 19 35 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 35 36 0 0 0 M V30 BEGIN ATOM M V30 1 N -1.519127 -0.289827 -3.185133 0 VAL=1 M V30 2 C -0.800795 -0.242200 -2.215127 0 VAL=2 M V30 3 C -0.090709 -0.392379 -0.921653 0 M V30 4 C -1.011936 -1.221638 -0.009406 0 M V30 5 C -2.425279 -0.661446 0.047564 0 VAL=3 M V30 6 C -2.711832 0.406874 0.934249 0 VAL=3 M V30 7 C -4.013110 0.931060 0.963554 0 VAL=3 M V30 8 C -4.936206 0.434192 0.004062 0 VAL=3 M V30 9 F -6.161685 0.978510 -0.010404 0 M V30 10 C -4.707561 -0.618663 -0.877438 0 VAL=3 M V30 11 C -3.442398 -1.191619 -0.839337 0 VAL=3 M V30 12 N 0.183210 0.925417 -0.334348 0 M V30 13 C 1.033894 1.131930 0.737660 0 VAL=3 M V30 14 O 0.918276 2.131175 1.403992 0 VAL=1 M V30 15 C 2.090584 0.083456 1.012197 0 M V30 16 C 3.096162 0.674173 2.025159 0 M V30 17 C 4.465760 0.008865 1.529160 0 M V30 18 C 4.105601 -0.833598 0.276541 0 M V30 19 N 2.805799 -0.290743 -0.200584 0 M V30 20 H 0.864822 -0.876844 -1.118006 0 M V30 21 H -0.448215 -1.200693 0.961215 0 M V30 22 H -1.100429 -2.277473 -0.367790 0 M V30 23 H -1.869526 0.839566 1.579874 0 M V30 24 H -4.251141 1.826591 1.602038 0 M V30 25 H -5.502085 -0.980709 -1.550756 0 M V30 26 H -3.169240 -2.016329 -1.508864 0 M V30 27 H -0.595700 1.554932 -0.404494 0 M V30 28 H 1.607062 -0.824038 1.375367 0 M V30 29 H 3.100721 1.801858 1.923562 0 M V30 30 H 2.839133 0.409576 3.071478 0 M V30 31 H 4.926743 -0.658392 2.337828 0 M V30 32 H 5.154188 0.875471 1.251962 0 M V30 33 H 3.970633 -1.897476 0.478134 0 M V30 34 H 4.849831 -0.733718 -0.545634 0 M V30 35 H 3.041058 0.525382 -0.752277 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 3 4 M V30 4 1 3 12 M V30 5 1 3 20 M V30 6 1 4 5 M V30 7 1 4 21 M V30 8 1 4 22 M V30 9 1 5 6 M V30 10 1 5 11 M V30 11 1 6 7 M V30 12 1 6 23 M V30 13 1 7 8 M V30 14 1 7 24 M V30 15 1 8 9 M V30 16 1 8 10 M V30 17 1 10 11 M V30 18 1 10 25 M V30 19 1 11 26 M V30 20 1 12 13 M V30 21 1 12 27 M V30 22 1 13 14 M V30 23 1 13 15 M V30 24 1 15 16 M V30 25 1 15 19 M V30 26 1 15 28 M V30 27 1 16 17 M V30 28 1 16 29 M V30 29 1 16 30 M V30 30 1 17 18 M V30 31 1 17 31 M V30 32 1 17 32 M V30 33 1 18 19 M V30 34 1 18 33 M V30 35 1 18 34 M V30 36 1 19 35 M V30 END BOND M V30 END CTAB M END [\V3000]

3265dfe5c0e638a573c6d39c0acd150d9b252ca46bdc7896320fff79907469eb

[H]C1NC(N2C([H])NC3C([H])C([H])C(F)C([H])C32)N([H])C2C1NC(O)N2C([H])([H])C1C(F)C([H])C([H])C([H])C1F

[XYZ] 40 H11 C19 N6 O1 F3 O -3.765 -3.548 0.189 C -2.598 -3.374 -0.028 N -1.637 -4.103 -0.597 C -0.478 -3.426 -0.540 C 0.809 -3.744 -0.930 N 1.813 -2.862 -0.734 C 1.581 -1.711 -0.176 N 2.640 -0.836 0.027 C 3.946 -1.242 0.244 N 4.750 -0.247 0.439 C 3.989 0.900 0.332 C 4.366 2.236 0.428 C 3.391 3.200 0.235 C 2.086 2.816 -0.066 F 1.177 3.777 -0.272 C 1.669 1.502 -0.174 C 2.648 0.545 0.062 N 0.344 -1.312 0.280 C -0.685 -2.154 0.102 N -1.955 -2.070 0.430 C -2.720 -1.069 1.148 C -2.746 0.253 0.420 C -1.824 1.255 0.683 F -0.869 0.997 1.599 C -1.824 2.485 0.053 C -2.798 2.733 -0.906 C -3.743 1.765 -1.212 C -3.703 0.551 -0.546 F -4.620 -0.364 -0.831 H 1.072 -4.685 -1.396 H 4.207 -2.288 0.252 H 5.391 2.512 0.639 H 3.625 4.255 0.298 H 0.650 1.266 -0.449 H 0.247 -0.452 0.805 H -3.734 -1.479 1.224 H -2.297 -0.938 2.149 H -1.078 3.227 0.307 H -2.818 3.688 -1.416 H -4.511 1.940 -1.954[\XYZ]

[V2000] ChemNLP 3D 40 44 0 0 0 0 0 0 0 0999 V2000 -3.7646 -3.5475 0.1895 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.5977 -3.3742 -0.0279 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.6370 -4.1025 -0.5967 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.4779 -3.4265 -0.5404 C 0 0 0 0 0 3 0 0 0 0 0 0 0.8092 -3.7438 -0.9301 C 0 0 0 0 0 3 0 0 0 0 0 0 1.8133 -2.8622 -0.7342 N 0 0 0 0 0 2 0 0 0 0 0 0 1.5814 -1.7110 -0.1760 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6398 -0.8361 0.0269 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9457 -1.2422 0.2436 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7496 -0.2474 0.4391 N 0 0 0 0 0 2 0 0 0 0 0 0 3.9885 0.8997 0.3322 C 0 0 0 0 0 3 0 0 0 0 0 0 4.3659 2.2358 0.4281 C 0 0 0 0 0 3 0 0 0 0 0 0 3.3912 3.2005 0.2355 C 0 0 0 0 0 3 0 0 0 0 0 0 2.0861 2.8155 -0.0657 C 0 0 0 0 0 3 0 0 0 0 0 0 1.1768 3.7771 -0.2721 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6687 1.5020 -0.1738 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6482 0.5449 0.0618 C 0 0 0 0 0 3 0 0 0 0 0 0 0.3444 -1.3117 0.2801 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6849 -2.1537 0.1019 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.9545 -2.0699 0.4304 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7196 -1.0692 1.1479 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7464 0.2529 0.4198 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.8237 1.2555 0.6828 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.8685 0.9974 1.5989 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8238 2.4854 0.0531 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.7979 2.7330 -0.9057 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.7434 1.7647 -1.2118 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.7035 0.5506 -0.5459 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.6202 -0.3640 -0.8314 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -4.6850 -1.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2069 -2.2877 0.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3913 2.5120 0.6388 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6249 4.2555 0.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6505 1.2661 -0.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2473 -0.4517 0.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7336 -1.4793 1.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2969 -0.9379 2.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0783 3.2268 0.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8182 3.6882 -1.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5108 1.9400 -1.9543 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 20 1 0 3 4 1 0 4 5 1 0 4 19 1 0 5 6 1 0 5 30 1 0 6 7 1 0 7 8 1 0 7 18 1 0 8 9 1 0 8 17 1 0 9 10 1 0 9 31 1 0 10 11 1 0 11 12 1 0 11 17 1 0 12 13 1 0 12 32 1 0 13 14 1 0 13 33 1 0 14 15 1 0 14 16 1 0 16 17 1 0 16 34 1 0 18 19 1 0 18 35 1 0 19 20 1 0 20 21 1 0 21 22 1 0 21 36 1 0 21 37 1 0 22 23 1 0 22 28 1 0 23 24 1 0 23 25 1 0 25 26 1 0 25 38 1 0 26 27 1 0 26 39 1 0 27 28 1 0 27 40 1 0 28 29 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 40 44 0 0 0 M V30 BEGIN ATOM M V30 1 O -3.764600 -3.547504 0.189487 0 VAL=1 M V30 2 C -2.597673 -3.374207 -0.027923 0 VAL=3 M V30 3 N -1.637039 -4.102523 -0.596664 0 VAL=2 M V30 4 C -0.477894 -3.426459 -0.540362 0 VAL=3 M V30 5 C 0.809181 -3.743836 -0.930059 0 VAL=3 M V30 6 N 1.813289 -2.862207 -0.734165 0 VAL=2 M V30 7 C 1.581418 -1.710967 -0.176000 0 VAL=3 M V30 8 N 2.639834 -0.836137 0.026918 0 M V30 9 C 3.945716 -1.242222 0.243643 0 VAL=3 M V30 10 N 4.749649 -0.247372 0.439113 0 VAL=2 M V30 11 C 3.988531 0.899699 0.332231 0 VAL=3 M V30 12 C 4.365920 2.235838 0.428126 0 VAL=3 M V30 13 C 3.391164 3.200460 0.235461 0 VAL=3 M V30 14 C 2.086114 2.815509 -0.065717 0 VAL=3 M V30 15 F 1.176850 3.777108 -0.272117 0 M V30 16 C 1.668719 1.502023 -0.173832 0 VAL=3 M V30 17 C 2.648177 0.544907 0.061850 0 VAL=3 M V30 18 N 0.344405 -1.311661 0.280124 0 M V30 19 C -0.684874 -2.153722 0.101943 0 VAL=3 M V30 20 N -1.954512 -2.069903 0.430385 0 M V30 21 C -2.719575 -1.069241 1.147914 0 M V30 22 C -2.746425 0.252920 0.419789 0 VAL=3 M V30 23 C -1.823696 1.255458 0.682796 0 VAL=3 M V30 24 F -0.868511 0.997364 1.598928 0 M V30 25 C -1.823778 2.485447 0.053122 0 VAL=3 M V30 26 C -2.797930 2.732983 -0.905653 0 VAL=3 M V30 27 C -3.743425 1.764695 -1.211772 0 VAL=3 M V30 28 C -3.703495 0.550605 -0.545870 0 VAL=3 M V30 29 F -4.620241 -0.364005 -0.831406 0 M V30 30 H 1.071684 -4.685005 -1.396060 0 M V30 31 H 4.206905 -2.287654 0.252173 0 M V30 32 H 5.391270 2.511970 0.638846 0 M V30 33 H 3.624916 4.255451 0.298343 0 M V30 34 H 0.650478 1.266070 -0.448674 0 M V30 35 H 0.247255 -0.451729 0.804965 0 M V30 36 H -3.733621 -1.479262 1.224039 0 M V30 37 H -2.296897 -0.937863 2.149294 0 M V30 38 H -1.078284 3.226817 0.307042 0 M V30 39 H -2.818246 3.688155 -1.416064 0 M V30 40 H -4.510761 1.940000 -1.954334 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 20 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 19 M V30 7 1 5 6 M V30 8 1 5 30 M V30 9 1 6 7 M V30 10 1 7 8 M V30 11 1 7 18 M V30 12 1 8 9 M V30 13 1 8 17 M V30 14 1 9 10 M V30 15 1 9 31 M V30 16 1 10 11 M V30 17 1 11 12 M V30 18 1 11 17 M V30 19 1 12 13 M V30 20 1 12 32 M V30 21 1 13 14 M V30 22 1 13 33 M V30 23 1 14 15 M V30 24 1 14 16 M V30 25 1 16 17 M V30 26 1 16 34 M V30 27 1 18 19 M V30 28 1 18 35 M V30 29 1 19 20 M V30 30 1 20 21 M V30 31 1 21 22 M V30 32 1 21 36 M V30 33 1 21 37 M V30 34 1 22 23 M V30 35 1 22 28 M V30 36 1 23 24 M V30 37 1 23 25 M V30 38 1 25 26 M V30 39 1 25 38 M V30 40 1 26 27 M V30 41 1 26 39 M V30 42 1 27 28 M V30 43 1 27 40 M V30 44 1 28 29 M V30 END BOND M V30 END CTAB M END [\V3000]

ec3a910ad627546647bc654cbc030d009b67ea01e51b4f0812aac9a988857fdc

[H]C1NC(N2C([H])NC3C([H])C([H])C(F)C([H])C32)N([H])C2C1NC(O)N2C([H])([H])C1C(F)C([H])C([H])C([H])C1F

[XYZ] 40 H11 C19 N6 O1 F3 O -3.702 -3.295 -0.247 C -2.538 -3.191 -0.372 N -1.619 -3.618 -1.133 C -0.412 -3.023 -0.975 C 0.924 -3.323 -1.314 N 2.016 -2.719 -0.743 C 1.701 -1.636 -0.142 N 2.690 -0.812 0.411 C 3.873 -1.358 0.812 N 4.811 -0.413 0.906 C 4.157 0.757 0.492 C 4.583 2.112 0.483 C 3.767 3.139 0.057 C 2.517 2.779 -0.198 F 1.831 3.789 -0.680 C 1.892 1.503 -0.170 C 2.830 0.520 0.133 N 0.493 -1.260 0.344 C -0.668 -1.985 0.058 N -1.852 -1.921 0.559 C -2.829 -1.037 1.471 C -3.061 0.178 0.657 C -2.055 1.167 0.539 F -0.928 1.107 1.323 C -2.175 2.190 -0.440 C -3.328 2.211 -1.232 C -4.339 1.282 -1.074 C -4.198 0.296 -0.142 F -5.193 -0.549 0.156 H 1.094 -4.188 -1.945 H 4.034 -2.334 1.186 H 5.538 2.397 0.931 H 4.095 4.127 -0.104 H 0.831 1.431 -0.410 H 0.434 -0.314 0.787 H -3.641 -1.678 1.662 H -2.283 -0.852 2.411 H -1.400 2.949 -0.467 H -3.551 3.082 -1.840 H -5.246 1.307 -1.669[\XYZ]

[V2000] ChemNLP 3D 40 44 0 0 0 0 0 0 0 0999 V2000 -3.7022 -3.2951 -0.2474 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.5379 -3.1906 -0.3718 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.6192 -3.6176 -1.1327 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.4121 -3.0233 -0.9753 C 0 0 0 0 0 3 0 0 0 0 0 0 0.9242 -3.3230 -1.3141 C 0 0 0 0 0 3 0 0 0 0 0 0 2.0158 -2.7194 -0.7429 N 0 0 0 0 0 2 0 0 0 0 0 0 1.7006 -1.6364 -0.1424 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6896 -0.8122 0.4111 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8731 -1.3579 0.8121 C 0 0 0 0 0 3 0 0 0 0 0 0 4.8113 -0.4135 0.9061 N 0 0 0 0 0 2 0 0 0 0 0 0 4.1570 0.7566 0.4922 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5835 2.1116 0.4825 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7667 3.1386 0.0568 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5174 2.7790 -0.1976 C 0 0 0 0 0 3 0 0 0 0 0 0 1.8306 3.7888 -0.6801 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8918 1.5032 -0.1697 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8303 0.5202 0.1326 C 0 0 0 0 0 3 0 0 0 0 0 0 0.4933 -1.2601 0.3443 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6681 -1.9851 0.0581 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.8518 -1.9213 0.5588 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8292 -1.0374 1.4713 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0613 0.1783 0.6566 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.0551 1.1671 0.5394 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.9281 1.1066 1.3228 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1753 2.1899 -0.4402 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.3279 2.2112 -1.2319 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.3395 1.2818 -1.0742 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.1984 0.2961 -0.1418 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.1926 -0.5495 0.1562 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0939 -4.1882 -1.9446 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0337 -2.3335 1.1865 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5377 2.3970 0.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0950 4.1270 -0.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8311 1.4311 -0.4097 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4338 -0.3137 0.7873 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6415 -1.6780 1.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2831 -0.8518 2.4109 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3998 2.9493 -0.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5512 3.0816 -1.8396 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2465 1.3072 -1.6686 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 20 1 0 3 4 1 0 4 5 1 0 4 19 1 0 5 6 1 0 5 30 1 0 6 7 1 0 7 8 1 0 7 18 1 0 8 9 1 0 8 17 1 0 9 10 1 0 9 31 1 0 10 11 1 0 11 12 1 0 11 17 1 0 12 13 1 0 12 32 1 0 13 14 1 0 13 33 1 0 14 15 1 0 14 16 1 0 16 17 1 0 16 34 1 0 18 19 1 0 18 35 1 0 19 20 1 0 20 21 1 0 21 22 1 0 21 36 1 0 21 37 1 0 22 23 1 0 22 28 1 0 23 24 1 0 23 25 1 0 25 26 1 0 25 38 1 0 26 27 1 0 26 39 1 0 27 28 1 0 27 40 1 0 28 29 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 40 44 0 0 0 M V30 BEGIN ATOM M V30 1 O -3.702234 -3.295068 -0.247367 0 VAL=1 M V30 2 C -2.537901 -3.190552 -0.371844 0 VAL=3 M V30 3 N -1.619230 -3.617633 -1.132743 0 VAL=2 M V30 4 C -0.412067 -3.023317 -0.975288 0 VAL=3 M V30 5 C 0.924185 -3.322966 -1.314126 0 VAL=3 M V30 6 N 2.015775 -2.719411 -0.742880 0 VAL=2 M V30 7 C 1.700601 -1.636425 -0.142424 0 VAL=3 M V30 8 N 2.689617 -0.812246 0.411121 0 M V30 9 C 3.873129 -1.357917 0.812103 0 VAL=3 M V30 10 N 4.811275 -0.413464 0.906122 0 VAL=2 M V30 11 C 4.157023 0.756562 0.492223 0 VAL=3 M V30 12 C 4.583470 2.111592 0.482514 0 VAL=3 M V30 13 C 3.766699 3.138569 0.056849 0 VAL=3 M V30 14 C 2.517360 2.779034 -0.197638 0 VAL=3 M V30 15 F 1.830629 3.788844 -0.680124 0 M V30 16 C 1.891759 1.503237 -0.169687 0 VAL=3 M V30 17 C 2.830282 0.520193 0.132586 0 VAL=3 M V30 18 N 0.493257 -1.260078 0.344256 0 M V30 19 C -0.668109 -1.985088 0.058103 0 VAL=3 M V30 20 N -1.851840 -1.921314 0.558753 0 M V30 21 C -2.829219 -1.037419 1.471307 0 M V30 22 C -3.061292 0.178326 0.656585 0 VAL=3 M V30 23 C -2.055141 1.167096 0.539393 0 VAL=3 M V30 24 F -0.928069 1.106641 1.322842 0 M V30 25 C -2.175252 2.189856 -0.440192 0 VAL=3 M V30 26 C -3.327874 2.211153 -1.231942 0 VAL=3 M V30 27 C -4.339480 1.281814 -1.074170 0 VAL=3 M V30 28 C -4.198372 0.296102 -0.141786 0 VAL=3 M V30 29 F -5.192581 -0.549463 0.156211 0 M V30 30 H 1.093912 -4.188170 -1.944559 0 M V30 31 H 4.033664 -2.333512 1.186465 0 M V30 32 H 5.537663 2.397033 0.931032 0 M V30 33 H 4.094958 4.127042 -0.103676 0 M V30 34 H 0.831097 1.431131 -0.409730 0 M V30 35 H 0.433809 -0.313685 0.787342 0 M V30 36 H -3.641462 -1.678023 1.662189 0 M V30 37 H -2.283147 -0.851772 2.410896 0 M V30 38 H -1.399788 2.949255 -0.467472 0 M V30 39 H -3.551201 3.081589 -1.839557 0 M V30 40 H -5.246487 1.307155 -1.668639 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 20 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 19 M V30 7 1 5 6 M V30 8 1 5 30 M V30 9 1 6 7 M V30 10 1 7 8 M V30 11 1 7 18 M V30 12 1 8 9 M V30 13 1 8 17 M V30 14 1 9 10 M V30 15 1 9 31 M V30 16 1 10 11 M V30 17 1 11 12 M V30 18 1 11 17 M V30 19 1 12 13 M V30 20 1 12 32 M V30 21 1 13 14 M V30 22 1 13 33 M V30 23 1 14 15 M V30 24 1 14 16 M V30 25 1 16 17 M V30 26 1 16 34 M V30 27 1 18 19 M V30 28 1 18 35 M V30 29 1 19 20 M V30 30 1 20 21 M V30 31 1 21 22 M V30 32 1 21 36 M V30 33 1 21 37 M V30 34 1 22 23 M V30 35 1 22 28 M V30 36 1 23 24 M V30 37 1 23 25 M V30 38 1 25 26 M V30 39 1 25 38 M V30 40 1 26 27 M V30 41 1 26 39 M V30 42 1 27 28 M V30 43 1 27 40 M V30 44 1 28 29 M V30 END BOND M V30 END CTAB M END [\V3000]

57f7a47ca40f60263da58d42a9e05a91e9f9dbfb28dd2b8dca4e3f1854baad6c

[H]C1NC(N2C([H])NC3C([H])C([H])C(F)C([H])C32)N([H])C2C1NC(O)N2C([H])([H])C1C(F)C([H])C([H])C([H])C1F

[XYZ] 40 H11 C19 N6 O1 F3 O -3.691 -3.535 0.814 C -2.508 -3.465 0.559 N -1.596 -4.233 -0.018 C -0.509 -3.483 -0.282 C 0.702 -3.721 -0.935 N 1.703 -2.813 -0.874 C 1.482 -1.628 -0.412 N 2.561 -0.783 -0.463 C 3.873 -1.171 -0.633 N 4.675 -0.182 -0.359 C 3.925 0.948 0.057 C 4.327 2.237 0.441 C 3.262 3.160 0.691 C 1.888 2.757 0.787 F 0.928 3.643 1.133 C 1.547 1.461 0.323 C 2.574 0.559 -0.019 N 0.333 -1.275 0.270 C -0.697 -2.195 0.321 N -1.950 -2.104 0.785 C -2.794 -0.944 0.892 C -2.534 0.245 0.041 C -1.628 1.213 0.319 F -0.942 1.015 1.462 C -1.583 2.451 -0.323 C -2.458 2.659 -1.492 C -3.418 1.698 -1.799 C -3.511 0.573 -0.955 F -4.555 -0.211 -1.128 H 0.863 -4.681 -1.462 H 4.060 -2.226 -0.818 H 5.261 2.707 0.520 H 3.535 4.276 0.841 H 0.560 1.221 -0.093 H 0.290 -0.388 0.742 H -3.821 -1.250 0.746 H -2.676 -0.716 1.960 H -0.954 3.227 0.011 H -2.271 3.537 -2.114 H -4.077 1.902 -2.623[\XYZ]

[V2000] ChemNLP 3D 40 44 0 0 0 0 0 0 0 0999 V2000 -3.6911 -3.5348 0.8136 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.5077 -3.4655 0.5591 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.5960 -4.2335 -0.0183 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.5087 -3.4830 -0.2816 C 0 0 0 0 0 3 0 0 0 0 0 0 0.7025 -3.7210 -0.9349 C 0 0 0 0 0 3 0 0 0 0 0 0 1.7027 -2.8134 -0.8743 N 0 0 0 0 0 2 0 0 0 0 0 0 1.4822 -1.6281 -0.4120 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5614 -0.7833 -0.4627 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8729 -1.1715 -0.6331 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6749 -0.1821 -0.3590 N 0 0 0 0 0 2 0 0 0 0 0 0 3.9250 0.9482 0.0573 C 0 0 0 0 0 3 0 0 0 0 0 0 4.3271 2.2367 0.4410 C 0 0 0 0 0 3 0 0 0 0 0 0 3.2623 3.1603 0.6906 C 0 0 0 0 0 3 0 0 0 0 0 0 1.8877 2.7570 0.7868 C 0 0 0 0 0 3 0 0 0 0 0 0 0.9281 3.6426 1.1332 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5469 1.4610 0.3230 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5743 0.5587 -0.0194 C 0 0 0 0 0 3 0 0 0 0 0 0 0.3329 -1.2746 0.2696 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6971 -2.1950 0.3210 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.9497 -2.1040 0.7853 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7937 -0.9438 0.8919 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5338 0.2453 0.0405 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.6281 1.2130 0.3190 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.9423 1.0146 1.4624 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5826 2.4514 -0.3228 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.4582 2.6595 -1.4917 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.4183 1.6980 -1.7988 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.5112 0.5726 -0.9552 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.5552 -0.2109 -1.1283 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8628 -4.6807 -1.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0600 -2.2264 -0.8179 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2610 2.7073 0.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5353 4.2760 0.8412 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5599 1.2208 -0.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2904 -0.3882 0.7419 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8210 -1.2505 0.7465 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6758 -0.7163 1.9598 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9538 3.2267 0.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2707 3.5366 -2.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0769 1.9016 -2.6231 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 20 1 0 3 4 1 0 4 5 1 0 4 19 1 0 5 6 1 0 5 30 1 0 6 7 1 0 7 8 1 0 7 18 1 0 8 9 1 0 8 17 1 0 9 10 1 0 9 31 1 0 10 11 1 0 11 12 1 0 11 17 1 0 12 13 1 0 12 32 1 0 13 14 1 0 13 33 1 0 14 15 1 0 14 16 1 0 16 17 1 0 16 34 1 0 18 19 1 0 18 35 1 0 19 20 1 0 20 21 1 0 21 22 1 0 21 36 1 0 21 37 1 0 22 23 1 0 22 28 1 0 23 24 1 0 23 25 1 0 25 26 1 0 25 38 1 0 26 27 1 0 26 39 1 0 27 28 1 0 27 40 1 0 28 29 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 40 44 0 0 0 M V30 BEGIN ATOM M V30 1 O -3.691052 -3.534831 0.813552 0 VAL=1 M V30 2 C -2.507677 -3.465462 0.559146 0 VAL=3 M V30 3 N -1.595978 -4.233470 -0.018303 0 VAL=2 M V30 4 C -0.508709 -3.482957 -0.281613 0 VAL=3 M V30 5 C 0.702463 -3.720993 -0.934854 0 VAL=3 M V30 6 N 1.702738 -2.813418 -0.874267 0 VAL=2 M V30 7 C 1.482159 -1.628082 -0.411993 0 VAL=3 M V30 8 N 2.561410 -0.783332 -0.462705 0 M V30 9 C 3.872884 -1.171450 -0.633084 0 VAL=3 M V30 10 N 4.674897 -0.182070 -0.358989 0 VAL=2 M V30 11 C 3.925042 0.948208 0.057337 0 VAL=3 M V30 12 C 4.327106 2.236733 0.441008 0 VAL=3 M V30 13 C 3.262335 3.160291 0.690620 0 VAL=3 M V30 14 C 1.887724 2.757049 0.786758 0 VAL=3 M V30 15 F 0.928141 3.642560 1.133223 0 M V30 16 C 1.546928 1.461047 0.323016 0 VAL=3 M V30 17 C 2.574302 0.558732 -0.019382 0 VAL=3 M V30 18 N 0.332854 -1.274643 0.269565 0 M V30 19 C -0.697073 -2.195020 0.321017 0 VAL=3 M V30 20 N -1.949675 -2.104031 0.785269 0 M V30 21 C -2.793713 -0.943845 0.891897 0 M V30 22 C -2.533832 0.245330 0.040537 0 VAL=3 M V30 23 C -1.628082 1.213020 0.318979 0 VAL=3 M V30 24 F -0.942288 1.014594 1.462372 0 M V30 25 C -1.582624 2.451449 -0.322849 0 VAL=3 M V30 26 C -2.458247 2.659486 -1.491653 0 VAL=3 M V30 27 C -3.418296 1.698001 -1.798817 0 VAL=3 M V30 28 C -3.511227 0.572591 -0.955160 0 VAL=3 M V30 29 F -4.555156 -0.210902 -1.128305 0 M V30 30 H 0.862836 -4.680732 -1.462238 0 M V30 31 H 4.060046 -2.226350 -0.817893 0 M V30 32 H 5.260957 2.707258 0.519954 0 M V30 33 H 3.535300 4.275981 0.841235 0 M V30 34 H 0.559943 1.220779 -0.093338 0 M V30 35 H 0.290369 -0.388220 0.741945 0 M V30 36 H -3.820964 -1.250490 0.746492 0 M V30 37 H -2.675769 -0.716349 1.959805 0 M V30 38 H -0.953846 3.226703 0.011186 0 M V30 39 H -2.270663 3.536613 -2.114415 0 M V30 40 H -4.076900 1.901622 -2.623132 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 20 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 19 M V30 7 1 5 6 M V30 8 1 5 30 M V30 9 1 6 7 M V30 10 1 7 8 M V30 11 1 7 18 M V30 12 1 8 9 M V30 13 1 8 17 M V30 14 1 9 10 M V30 15 1 9 31 M V30 16 1 10 11 M V30 17 1 11 12 M V30 18 1 11 17 M V30 19 1 12 13 M V30 20 1 12 32 M V30 21 1 13 14 M V30 22 1 13 33 M V30 23 1 14 15 M V30 24 1 14 16 M V30 25 1 16 17 M V30 26 1 16 34 M V30 27 1 18 19 M V30 28 1 18 35 M V30 29 1 19 20 M V30 30 1 20 21 M V30 31 1 21 22 M V30 32 1 21 36 M V30 33 1 21 37 M V30 34 1 22 23 M V30 35 1 22 28 M V30 36 1 23 24 M V30 37 1 23 25 M V30 38 1 25 26 M V30 39 1 25 38 M V30 40 1 26 27 M V30 41 1 26 39 M V30 42 1 27 28 M V30 43 1 27 40 M V30 44 1 28 29 M V30 END BOND M V30 END CTAB M END [\V3000]

e815a25d7c8abe1f024128b7ac9efaa5304501feb08330980aac27688e1ddd14

[H]C1NC(N2C([H])NC3C([H])C([H])C(F)C([H])C32)N([H])C2C1NC(O)N2C([H])([H])C1C(F)C([H])C([H])C([H])C1F

[XYZ] 40 H11 C19 N6 O1 F3 O -3.673 -3.714 0.558 C -2.657 -3.347 0.080 N -1.838 -3.730 -0.891 C -0.716 -3.004 -0.878 C 0.548 -3.289 -1.472 N 1.627 -2.434 -1.299 C 1.406 -1.572 -0.381 N 2.560 -0.873 -0.100 C 3.790 -1.384 0.261 N 4.515 -0.369 0.744 C 3.748 0.805 0.764 C 4.256 2.140 0.784 C 3.319 3.149 0.287 C 2.114 2.752 -0.182 F 1.378 3.965 -0.477 C 1.635 1.489 -0.337 C 2.470 0.467 0.255 N 0.343 -1.275 0.454 C -0.767 -1.985 0.176 N -1.948 -2.060 0.733 C -2.664 -1.014 1.547 C -2.714 0.243 0.739 C -1.700 1.329 0.730 F -0.750 1.337 1.609 C -1.719 2.325 -0.220 C -2.568 2.280 -1.336 C -3.453 1.234 -1.368 C -3.548 0.321 -0.359 F -4.150 -0.829 -0.707 H 0.616 -4.065 -2.242 H 4.074 -2.394 -0.096 H 5.208 2.365 1.111 H 3.624 4.167 0.094 H 0.705 1.222 -0.818 H 0.428 -0.605 1.229 H -3.680 -1.346 1.832 H -2.148 -0.938 2.513 H -0.992 3.162 -0.065 H -2.602 3.098 -2.079 H -4.133 1.171 -2.205[\XYZ]

[V2000] ChemNLP 3D 40 44 0 0 0 0 0 0 0 0999 V2000 -3.6728 -3.7144 0.5576 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.6569 -3.3470 0.0801 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.8383 -3.7300 -0.8908 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.7162 -3.0036 -0.8784 C 0 0 0 0 0 3 0 0 0 0 0 0 0.5480 -3.2893 -1.4721 C 0 0 0 0 0 3 0 0 0 0 0 0 1.6269 -2.4344 -1.2992 N 0 0 0 0 0 2 0 0 0 0 0 0 1.4056 -1.5718 -0.3813 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5604 -0.8730 -0.1003 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7903 -1.3840 0.2609 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5149 -0.3694 0.7441 N 0 0 0 0 0 2 0 0 0 0 0 0 3.7482 0.8054 0.7643 C 0 0 0 0 0 3 0 0 0 0 0 0 4.2559 2.1403 0.7839 C 0 0 0 0 0 3 0 0 0 0 0 0 3.3188 3.1494 0.2866 C 0 0 0 0 0 3 0 0 0 0 0 0 2.1140 2.7521 -0.1818 C 0 0 0 0 0 3 0 0 0 0 0 0 1.3776 3.9654 -0.4775 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6349 1.4894 -0.3371 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4698 0.4672 0.2555 C 0 0 0 0 0 3 0 0 0 0 0 0 0.3427 -1.2746 0.4545 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7670 -1.9853 0.1759 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.9481 -2.0604 0.7328 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6641 -1.0138 1.5474 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7137 0.2434 0.7391 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.6995 1.3293 0.7297 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.7502 1.3367 1.6093 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7191 2.3249 -0.2199 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.5683 2.2803 -1.3364 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.4531 1.2338 -1.3678 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.5477 0.3212 -0.3591 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.1502 -0.8286 -0.7071 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6158 -4.0647 -2.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0744 -2.3936 -0.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2077 2.3649 1.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6238 4.1669 0.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7046 1.2215 -0.8177 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4280 -0.6050 1.2294 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6801 -1.3463 1.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1476 -0.9384 2.5131 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9922 3.1619 -0.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6017 3.0977 -2.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1334 1.1709 -2.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 20 1 0 3 4 1 0 4 5 1 0 4 19 1 0 5 6 1 0 5 30 1 0 6 7 1 0 7 8 1 0 7 18 1 0 8 9 1 0 8 17 1 0 9 10 1 0 9 31 1 0 10 11 1 0 11 12 1 0 11 17 1 0 12 13 1 0 12 32 1 0 13 14 1 0 13 33 1 0 14 15 1 0 14 16 1 0 16 17 1 0 16 34 1 0 18 19 1 0 18 35 1 0 19 20 1 0 20 21 1 0 21 22 1 0 21 36 1 0 21 37 1 0 22 23 1 0 22 28 1 0 23 24 1 0 23 25 1 0 25 26 1 0 25 38 1 0 26 27 1 0 26 39 1 0 27 28 1 0 27 40 1 0 28 29 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 40 44 0 0 0 M V30 BEGIN ATOM M V30 1 O -3.672791 -3.714441 0.557559 0 VAL=1 M V30 2 C -2.656917 -3.346974 0.080056 0 VAL=3 M V30 3 N -1.838306 -3.729970 -0.890803 0 VAL=2 M V30 4 C -0.716196 -3.003597 -0.878359 0 VAL=3 M V30 5 C 0.548013 -3.289291 -1.472141 0 VAL=3 M V30 6 N 1.626851 -2.434365 -1.299161 0 VAL=2 M V30 7 C 1.405551 -1.571816 -0.381346 0 VAL=3 M V30 8 N 2.560413 -0.872996 -0.100328 0 M V30 9 C 3.790347 -1.383952 0.260880 0 VAL=3 M V30 10 N 4.514850 -0.369414 0.744132 0 VAL=2 M V30 11 C 3.748221 0.805411 0.764290 0 VAL=3 M V30 12 C 4.255898 2.140271 0.783926 0 VAL=3 M V30 13 C 3.318802 3.149398 0.286562 0 VAL=3 M V30 14 C 2.114047 2.752064 -0.181757 0 VAL=3 M V30 15 F 1.377645 3.965394 -0.477481 0 M V30 16 C 1.634907 1.489375 -0.337065 0 VAL=3 M V30 17 C 2.469829 0.467150 0.255468 0 VAL=3 M V30 18 N 0.342652 -1.274647 0.454459 0 M V30 19 C -0.767032 -1.985254 0.175869 0 VAL=3 M V30 20 N -1.948148 -2.060443 0.732763 0 M V30 21 C -2.664126 -1.013846 1.547420 0 M V30 22 C -2.713720 0.243412 0.739076 0 VAL=3 M V30 23 C -1.699528 1.329301 0.729677 0 VAL=3 M V30 24 F -0.750247 1.336674 1.609337 0 M V30 25 C -1.719131 2.324915 -0.219863 0 VAL=3 M V30 26 C -2.568253 2.280328 -1.336416 0 VAL=3 M V30 27 C -3.453117 1.233791 -1.367800 0 VAL=3 M V30 28 C -3.547710 0.321237 -0.359137 0 VAL=3 M V30 29 F -4.150151 -0.828585 -0.707098 0 M V30 30 H 0.615847 -4.064679 -2.242020 0 M V30 31 H 4.074427 -2.393575 -0.096214 0 M V30 32 H 5.207654 2.364916 1.110503 0 M V30 33 H 3.623814 4.166878 0.094349 0 M V30 34 H 0.704588 1.221528 -0.817726 0 M V30 35 H 0.428014 -0.604999 1.229408 0 M V30 36 H -3.680149 -1.346291 1.831556 0 M V30 37 H -2.147585 -0.938441 2.513085 0 M V30 38 H -0.992175 3.161935 -0.065251 0 M V30 39 H -2.601691 3.097683 -2.079079 0 M V30 40 H -4.133420 1.170869 -2.205336 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 20 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 19 M V30 7 1 5 6 M V30 8 1 5 30 M V30 9 1 6 7 M V30 10 1 7 8 M V30 11 1 7 18 M V30 12 1 8 9 M V30 13 1 8 17 M V30 14 1 9 10 M V30 15 1 9 31 M V30 16 1 10 11 M V30 17 1 11 12 M V30 18 1 11 17 M V30 19 1 12 13 M V30 20 1 12 32 M V30 21 1 13 14 M V30 22 1 13 33 M V30 23 1 14 15 M V30 24 1 14 16 M V30 25 1 16 17 M V30 26 1 16 34 M V30 27 1 18 19 M V30 28 1 18 35 M V30 29 1 19 20 M V30 30 1 20 21 M V30 31 1 21 22 M V30 32 1 21 36 M V30 33 1 21 37 M V30 34 1 22 23 M V30 35 1 22 28 M V30 36 1 23 24 M V30 37 1 23 25 M V30 38 1 25 26 M V30 39 1 25 38 M V30 40 1 26 27 M V30 41 1 26 39 M V30 42 1 27 28 M V30 43 1 27 40 M V30 44 1 28 29 M V30 END BOND M V30 END CTAB M END [\V3000]

141fa1aed56660885be782418cc08c28bd307842594c365fb5b5cb7dab0ff0df

[H]C1NC(N2C([H])NC3C([H])C([H])C(F)C([H])C32)N([H])C2C1NC(O)N2C([H])([H])C1C(F)C([H])C([H])C([H])C1F

[XYZ] 40 H11 C19 N6 O1 F3 O -3.826 -3.596 0.090 C -2.616 -3.419 0.090 N -1.592 -4.179 -0.381 C -0.417 -3.594 -0.245 C 0.823 -3.887 -0.724 N 1.803 -2.948 -0.574 C 1.615 -1.750 -0.050 N 2.696 -0.815 -0.084 C 4.039 -1.151 0.085 N 4.853 -0.136 0.039 C 4.069 0.995 -0.082 C 4.352 2.351 0.263 C 3.280 3.217 0.203 C 1.985 2.741 0.081 F 0.881 3.612 0.093 C 1.647 1.440 -0.117 C 2.733 0.584 -0.157 N 0.342 -1.396 0.433 C -0.695 -2.253 0.295 N -2.017 -2.136 0.438 C -2.831 -1.050 0.985 C -2.717 0.309 0.236 C -1.831 1.257 0.766 F -1.044 0.855 1.772 C -1.701 2.557 0.184 C -2.641 2.854 -0.757 C -3.593 1.993 -1.254 C -3.592 0.707 -0.749 F -4.515 -0.166 -1.247 H 0.944 -4.805 -1.272 H 4.334 -2.224 0.054 H 5.366 2.639 0.558 H 3.489 4.227 0.341 H 0.618 1.277 -0.339 H 0.115 -0.380 0.734 H -3.877 -1.391 0.834 H -2.530 -0.950 2.078 H -0.976 3.248 0.478 H -2.708 3.864 -1.229 H -4.407 2.364 -1.913[\XYZ]

[V2000] ChemNLP 3D 40 44 0 0 0 0 0 0 0 0999 V2000 -3.8260 -3.5962 0.0897 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.6160 -3.4189 0.0902 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.5919 -4.1795 -0.3808 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.4170 -3.5941 -0.2453 C 0 0 0 0 0 3 0 0 0 0 0 0 0.8227 -3.8868 -0.7241 C 0 0 0 0 0 3 0 0 0 0 0 0 1.8032 -2.9482 -0.5745 N 0 0 0 0 0 2 0 0 0 0 0 0 1.6148 -1.7502 -0.0504 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6961 -0.8154 -0.0838 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0394 -1.1506 0.0853 C 0 0 0 0 0 3 0 0 0 0 0 0 4.8534 -0.1363 0.0392 N 0 0 0 0 0 2 0 0 0 0 0 0 4.0695 0.9952 -0.0816 C 0 0 0 0 0 3 0 0 0 0 0 0 4.3519 2.3510 0.2632 C 0 0 0 0 0 3 0 0 0 0 0 0 3.2797 3.2175 0.2035 C 0 0 0 0 0 3 0 0 0 0 0 0 1.9852 2.7409 0.0806 C 0 0 0 0 0 3 0 0 0 0 0 0 0.8812 3.6123 0.0926 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6469 1.4399 -0.1165 C 0 0 0 0 0 3 0 0 0 0 0 0 2.7333 0.5843 -0.1574 C 0 0 0 0 0 3 0 0 0 0 0 0 0.3419 -1.3961 0.4328 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6954 -2.2535 0.2953 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.0172 -2.1364 0.4379 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8309 -1.0500 0.9851 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7174 0.3085 0.2358 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.8313 1.2570 0.7657 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.0436 0.8547 1.7717 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7009 2.5575 0.1838 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.6412 2.8538 -0.7574 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.5935 1.9932 -1.2540 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.5923 0.7072 -0.7494 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.5152 -0.1663 -1.2472 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9437 -4.8045 -1.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3343 -2.2238 0.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3656 2.6388 0.5576 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4888 4.2271 0.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6185 1.2771 -0.3392 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1148 -0.3795 0.7337 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8768 -1.3906 0.8341 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5300 -0.9503 2.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9758 3.2478 0.4778 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7082 3.8635 -1.2288 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4066 2.3637 -1.9127 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 20 1 0 3 4 1 0 4 5 1 0 4 19 1 0 5 6 1 0 5 30 1 0 6 7 1 0 7 8 1 0 7 18 1 0 8 9 1 0 8 17 1 0 9 10 1 0 9 31 1 0 10 11 1 0 11 12 1 0 11 17 1 0 12 13 1 0 12 32 1 0 13 14 1 0 13 33 1 0 14 15 1 0 14 16 1 0 16 17 1 0 16 34 1 0 18 19 1 0 18 35 1 0 19 20 1 0 20 21 1 0 21 22 1 0 21 36 1 0 21 37 1 0 22 23 1 0 22 28 1 0 23 24 1 0 23 25 1 0 25 26 1 0 25 38 1 0 26 27 1 0 26 39 1 0 27 28 1 0 27 40 1 0 28 29 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 40 44 0 0 0 M V30 BEGIN ATOM M V30 1 O -3.825954 -3.596158 0.089734 0 VAL=1 M V30 2 C -2.616031 -3.418934 0.090184 0 VAL=3 M V30 3 N -1.591904 -4.179470 -0.380841 0 VAL=2 M V30 4 C -0.416989 -3.594076 -0.245346 0 VAL=3 M V30 5 C 0.822717 -3.886833 -0.724088 0 VAL=3 M V30 6 N 1.803185 -2.948184 -0.574480 0 VAL=2 M V30 7 C 1.614843 -1.750154 -0.050371 0 VAL=3 M V30 8 N 2.696138 -0.815418 -0.083812 0 M V30 9 C 4.039367 -1.150647 0.085271 0 VAL=3 M V30 10 N 4.853391 -0.136294 0.039213 0 VAL=2 M V30 11 C 4.069477 0.995166 -0.081581 0 VAL=3 M V30 12 C 4.351862 2.350992 0.263206 0 VAL=3 M V30 13 C 3.279687 3.217451 0.203472 0 VAL=3 M V30 14 C 1.985153 2.740886 0.080624 0 VAL=3 M V30 15 F 0.881204 3.612312 0.092615 0 M V30 16 C 1.646933 1.439881 -0.116549 0 VAL=3 M V30 17 C 2.733318 0.584270 -0.157419 0 VAL=3 M V30 18 N 0.341852 -1.396106 0.432766 0 M V30 19 C -0.695424 -2.253489 0.295344 0 VAL=3 M V30 20 N -2.017156 -2.136430 0.437936 0 M V30 21 C -2.830859 -1.050041 0.985131 0 M V30 22 C -2.717405 0.308537 0.235816 0 VAL=3 M V30 23 C -1.831305 1.256981 0.765673 0 VAL=3 M V30 24 F -1.043610 0.854651 1.771685 0 M V30 25 C -1.700945 2.557479 0.183786 0 VAL=3 M V30 26 C -2.641207 2.853804 -0.757448 0 VAL=3 M V30 27 C -3.593495 1.993161 -1.253994 0 VAL=3 M V30 28 C -3.592346 0.707230 -0.749442 0 VAL=3 M V30 29 F -4.515203 -0.166255 -1.247209 0 M V30 30 H 0.943678 -4.804521 -1.271809 0 M V30 31 H 4.334266 -2.223763 0.054197 0 M V30 32 H 5.365571 2.638792 0.557625 0 M V30 33 H 3.488779 4.227136 0.340944 0 M V30 34 H 0.618488 1.277141 -0.339206 0 M V30 35 H 0.114754 -0.379543 0.733694 0 M V30 36 H -3.876823 -1.390643 0.834052 0 M V30 37 H -2.529955 -0.950264 2.077683 0 M V30 38 H -0.975784 3.247825 0.477793 0 M V30 39 H -2.708192 3.863505 -1.228779 0 M V30 40 H -4.406643 2.363740 -1.912695 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 20 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 19 M V30 7 1 5 6 M V30 8 1 5 30 M V30 9 1 6 7 M V30 10 1 7 8 M V30 11 1 7 18 M V30 12 1 8 9 M V30 13 1 8 17 M V30 14 1 9 10 M V30 15 1 9 31 M V30 16 1 10 11 M V30 17 1 11 12 M V30 18 1 11 17 M V30 19 1 12 13 M V30 20 1 12 32 M V30 21 1 13 14 M V30 22 1 13 33 M V30 23 1 14 15 M V30 24 1 14 16 M V30 25 1 16 17 M V30 26 1 16 34 M V30 27 1 18 19 M V30 28 1 18 35 M V30 29 1 19 20 M V30 30 1 20 21 M V30 31 1 21 22 M V30 32 1 21 36 M V30 33 1 21 37 M V30 34 1 22 23 M V30 35 1 22 28 M V30 36 1 23 24 M V30 37 1 23 25 M V30 38 1 25 26 M V30 39 1 25 38 M V30 40 1 26 27 M V30 41 1 26 39 M V30 42 1 27 28 M V30 43 1 27 40 M V30 44 1 28 29 M V30 END BOND M V30 END CTAB M END [\V3000]

f111a1a93ed78daf7a27af468e0d80839cfbce6ad5522b516f2f0b03e43781ac

[H]C1NC(N2C([H])NC3C([H])C([H])C(F)C([H])C32)N([H])C2C1NC(O)N2C([H])([H])C1C(F)C([H])C([H])C([H])C1F

[XYZ] 40 H11 C19 N6 O1 F3 O -3.730 -3.580 0.274 C -2.554 -3.359 0.084 N -1.627 -4.089 -0.508 C -0.457 -3.423 -0.492 C 0.783 -3.719 -1.020 N 1.784 -2.834 -0.924 C 1.574 -1.660 -0.417 N 2.675 -0.810 -0.136 C 3.956 -1.292 0.221 N 4.744 -0.330 0.600 C 4.018 0.839 0.525 C 4.360 2.170 0.829 C 3.427 3.183 0.579 C 2.169 2.837 -0.002 F 1.360 3.852 -0.359 C 1.761 1.536 -0.259 C 2.706 0.547 0.005 N 0.363 -1.252 0.142 C -0.666 -2.135 0.123 N -1.933 -2.068 0.498 C -2.696 -1.040 1.161 C -2.720 0.252 0.374 C -1.811 1.303 0.496 F -0.753 1.071 1.340 C -1.909 2.484 -0.193 C -2.992 2.675 -1.056 C -3.978 1.686 -1.160 C -3.858 0.504 -0.448 F -4.794 -0.427 -0.562 H 0.972 -4.641 -1.561 H 4.176 -2.332 0.101 H 5.331 2.498 1.254 H 3.735 4.194 0.708 H 0.788 1.290 -0.715 H 0.336 -0.406 0.676 H -3.690 -1.462 1.173 H -2.376 -0.912 2.209 H -1.171 3.256 -0.074 H -3.080 3.611 -1.573 H -4.813 1.795 -1.854[\XYZ]

[V2000] ChemNLP 3D 40 44 0 0 0 0 0 0 0 0999 V2000 -3.7303 -3.5797 0.2744 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.5541 -3.3594 0.0839 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.6273 -4.0885 -0.5084 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.4566 -3.4225 -0.4920 C 0 0 0 0 0 3 0 0 0 0 0 0 0.7826 -3.7191 -1.0199 C 0 0 0 0 0 3 0 0 0 0 0 0 1.7838 -2.8341 -0.9239 N 0 0 0 0 0 2 0 0 0 0 0 0 1.5740 -1.6599 -0.4170 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6746 -0.8103 -0.1364 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9563 -1.2915 0.2207 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7443 -0.3295 0.5997 N 0 0 0 0 0 2 0 0 0 0 0 0 4.0177 0.8389 0.5254 C 0 0 0 0 0 3 0 0 0 0 0 0 4.3596 2.1699 0.8292 C 0 0 0 0 0 3 0 0 0 0 0 0 3.4274 3.1825 0.5794 C 0 0 0 0 0 3 0 0 0 0 0 0 2.1689 2.8371 -0.0016 C 0 0 0 0 0 3 0 0 0 0 0 0 1.3598 3.8522 -0.3594 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7612 1.5359 -0.2590 C 0 0 0 0 0 3 0 0 0 0 0 0 2.7055 0.5468 0.0054 C 0 0 0 0 0 3 0 0 0 0 0 0 0.3630 -1.2517 0.1420 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6664 -2.1350 0.1233 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.9331 -2.0681 0.4978 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6964 -1.0400 1.1613 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7195 0.2518 0.3740 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.8114 1.3026 0.4961 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.7529 1.0705 1.3402 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9093 2.4835 -0.1933 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.9918 2.6753 -1.0557 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.9784 1.6856 -1.1605 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.8584 0.5037 -0.4482 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.7941 -0.4275 -0.5623 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9722 -4.6407 -1.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1759 -2.3325 0.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3309 2.4978 1.2539 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7354 4.1944 0.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7879 1.2899 -0.7151 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3358 -0.4065 0.6763 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6903 -1.4615 1.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3756 -0.9125 2.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1712 3.2564 -0.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0796 3.6111 -1.5727 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8130 1.7951 -1.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 20 1 0 3 4 1 0 4 5 1 0 4 19 1 0 5 6 1 0 5 30 1 0 6 7 1 0 7 8 1 0 7 18 1 0 8 9 1 0 8 17 1 0 9 10 1 0 9 31 1 0 10 11 1 0 11 12 1 0 11 17 1 0 12 13 1 0 12 32 1 0 13 14 1 0 13 33 1 0 14 15 1 0 14 16 1 0 16 17 1 0 16 34 1 0 18 19 1 0 18 35 1 0 19 20 1 0 20 21 1 0 21 22 1 0 21 36 1 0 21 37 1 0 22 23 1 0 22 28 1 0 23 24 1 0 23 25 1 0 25 26 1 0 25 38 1 0 26 27 1 0 26 39 1 0 27 28 1 0 27 40 1 0 28 29 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 40 44 0 0 0 M V30 BEGIN ATOM M V30 1 O -3.730265 -3.579656 0.274372 0 VAL=1 M V30 2 C -2.554128 -3.359385 0.083884 0 VAL=3 M V30 3 N -1.627312 -4.088512 -0.508380 0 VAL=2 M V30 4 C -0.456601 -3.422519 -0.491956 0 VAL=3 M V30 5 C 0.782563 -3.719057 -1.019886 0 VAL=3 M V30 6 N 1.783842 -2.834067 -0.923881 0 VAL=2 M V30 7 C 1.574026 -1.659925 -0.416979 0 VAL=3 M V30 8 N 2.674630 -0.810343 -0.136434 0 M V30 9 C 3.956344 -1.291544 0.220695 0 VAL=3 M V30 10 N 4.744316 -0.329525 0.599655 0 VAL=2 M V30 11 C 4.017687 0.838856 0.525393 0 VAL=3 M V30 12 C 4.359616 2.169882 0.829228 0 VAL=3 M V30 13 C 3.427368 3.182527 0.579376 0 VAL=3 M V30 14 C 2.168902 2.837089 -0.001631 0 VAL=3 M V30 15 F 1.359816 3.852187 -0.359430 0 M V30 16 C 1.761174 1.535854 -0.258986 0 VAL=3 M V30 17 C 2.705509 0.546849 0.005444 0 VAL=3 M V30 18 N 0.363049 -1.251658 0.142036 0 M V30 19 C -0.666385 -2.134989 0.123345 0 VAL=3 M V30 20 N -1.933105 -2.068118 0.497790 0 M V30 21 C -2.696377 -1.039983 1.161338 0 M V30 22 C -2.719529 0.251816 0.374005 0 VAL=3 M V30 23 C -1.811381 1.302565 0.496118 0 VAL=3 M V30 24 F -0.752926 1.070514 1.340250 0 M V30 25 C -1.909337 2.483514 -0.193253 0 VAL=3 M V30 26 C -2.991758 2.675344 -1.055720 0 VAL=3 M V30 27 C -3.978392 1.685585 -1.160475 0 VAL=3 M V30 28 C -3.858418 0.503737 -0.448200 0 VAL=3 M V30 29 F -4.794051 -0.427452 -0.562289 0 M V30 30 H 0.972176 -4.640734 -1.560550 0 M V30 31 H 4.175887 -2.332498 0.101499 0 M V30 32 H 5.330914 2.497797 1.253885 0 M V30 33 H 3.735447 4.194405 0.708016 0 M V30 34 H 0.787927 1.289866 -0.715112 0 M V30 35 H 0.335821 -0.406500 0.676251 0 M V30 36 H -3.690291 -1.461519 1.172769 0 M V30 37 H -2.375565 -0.912479 2.209498 0 M V30 38 H -1.171198 3.256412 -0.073534 0 M V30 39 H -3.079565 3.611084 -1.572716 0 M V30 40 H -4.812967 1.795126 -1.854034 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 20 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 19 M V30 7 1 5 6 M V30 8 1 5 30 M V30 9 1 6 7 M V30 10 1 7 8 M V30 11 1 7 18 M V30 12 1 8 9 M V30 13 1 8 17 M V30 14 1 9 10 M V30 15 1 9 31 M V30 16 1 10 11 M V30 17 1 11 12 M V30 18 1 11 17 M V30 19 1 12 13 M V30 20 1 12 32 M V30 21 1 13 14 M V30 22 1 13 33 M V30 23 1 14 15 M V30 24 1 14 16 M V30 25 1 16 17 M V30 26 1 16 34 M V30 27 1 18 19 M V30 28 1 18 35 M V30 29 1 19 20 M V30 30 1 20 21 M V30 31 1 21 22 M V30 32 1 21 36 M V30 33 1 21 37 M V30 34 1 22 23 M V30 35 1 22 28 M V30 36 1 23 24 M V30 37 1 23 25 M V30 38 1 25 26 M V30 39 1 25 38 M V30 40 1 26 27 M V30 41 1 26 39 M V30 42 1 27 28 M V30 43 1 27 40 M V30 44 1 28 29 M V30 END BOND M V30 END CTAB M END [\V3000]

5950356eea4867ce1b8146c52e5c85baa2b02e34933e088d13991bb7c4277eaf

[H]C1NC(N2C([H])NC3C([H])C([H])C(F)C([H])C32)N([H])C2C1NC(O)N2C([H])([H])C1C(F)C([H])C([H])C([H])C1F

[XYZ] 40 H11 C19 N6 O1 F3 O -3.696 -3.662 0.467 C -2.523 -3.490 0.241 N -1.568 -4.293 -0.153 C -0.441 -3.518 -0.291 C 0.784 -3.720 -0.911 N 1.766 -2.765 -0.883 C 1.517 -1.628 -0.286 N 2.603 -0.771 -0.092 C 3.947 -1.247 -0.232 N 4.756 -0.297 0.028 C 4.014 0.864 0.230 C 4.440 2.176 0.404 C 3.461 3.193 0.540 C 2.145 2.885 0.266 F 1.286 3.893 0.229 C 1.668 1.605 0.063 C 2.625 0.582 0.063 N 0.327 -1.320 0.233 C -0.708 -2.158 0.181 N -1.959 -2.083 0.561 C -2.903 -1.024 1.049 C -2.832 0.314 0.271 C -1.853 1.277 0.547 F -0.965 0.892 1.511 C -1.825 2.505 -0.053 C -2.701 2.686 -1.107 C -3.697 1.774 -1.466 C -3.746 0.599 -0.720 F -4.651 -0.330 -1.059 H 1.062 -4.618 -1.511 H 4.113 -2.288 -0.507 H 5.478 2.432 0.565 H 3.648 4.271 0.664 H 0.620 1.516 -0.330 H 0.280 -0.397 0.645 H -3.936 -1.442 0.836 H -2.748 -0.845 2.124 H -1.104 3.263 0.081 H -2.621 3.666 -1.610 H -4.421 2.008 -2.263[\XYZ]

[V2000] ChemNLP 3D 40 44 0 0 0 0 0 0 0 0999 V2000 -3.6965 -3.6617 0.4669 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.5231 -3.4900 0.2413 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.5676 -4.2930 -0.1529 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.4407 -3.5181 -0.2906 C 0 0 0 0 0 3 0 0 0 0 0 0 0.7841 -3.7202 -0.9108 C 0 0 0 0 0 3 0 0 0 0 0 0 1.7655 -2.7649 -0.8831 N 0 0 0 0 0 2 0 0 0 0 0 0 1.5168 -1.6279 -0.2863 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6032 -0.7707 -0.0924 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9470 -1.2474 -0.2320 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7563 -0.2965 0.0280 N 0 0 0 0 0 2 0 0 0 0 0 0 4.0135 0.8637 0.2304 C 0 0 0 0 0 3 0 0 0 0 0 0 4.4396 2.1755 0.4038 C 0 0 0 0 0 3 0 0 0 0 0 0 3.4607 3.1927 0.5405 C 0 0 0 0 0 3 0 0 0 0 0 0 2.1450 2.8850 0.2657 C 0 0 0 0 0 3 0 0 0 0 0 0 1.2861 3.8926 0.2292 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6677 1.6054 0.0634 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6254 0.5823 0.0628 C 0 0 0 0 0 3 0 0 0 0 0 0 0.3272 -1.3200 0.2335 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7075 -2.1581 0.1814 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.9587 -2.0834 0.5613 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9031 -1.0240 1.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8324 0.3136 0.2706 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.8532 1.2769 0.5471 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.9646 0.8925 1.5114 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8250 2.5048 -0.0533 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.7006 2.6858 -1.1067 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.6972 1.7744 -1.4661 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.7463 0.5986 -0.7201 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.6514 -0.3300 -1.0587 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0619 -4.6177 -1.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1132 -2.2876 -0.5074 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4778 2.4321 0.5652 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6478 4.2707 0.6639 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6195 1.5159 -0.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2796 -0.3969 0.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9358 -1.4422 0.8358 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7475 -0.8452 2.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1039 3.2632 0.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6214 3.6655 -1.6098 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4213 2.0084 -2.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 20 1 0 3 4 1 0 4 5 1 0 4 19 1 0 5 6 1 0 5 30 1 0 6 7 1 0 7 8 1 0 7 18 1 0 8 9 1 0 8 17 1 0 9 10 1 0 9 31 1 0 10 11 1 0 11 12 1 0 11 17 1 0 12 13 1 0 12 32 1 0 13 14 1 0 13 33 1 0 14 15 1 0 14 16 1 0 16 17 1 0 16 34 1 0 18 19 1 0 18 35 1 0 19 20 1 0 20 21 1 0 21 22 1 0 21 36 1 0 21 37 1 0 22 23 1 0 22 28 1 0 23 24 1 0 23 25 1 0 25 26 1 0 25 38 1 0 26 27 1 0 26 39 1 0 27 28 1 0 27 40 1 0 28 29 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 40 44 0 0 0 M V30 BEGIN ATOM M V30 1 O -3.696467 -3.661743 0.466899 0 VAL=1 M V30 2 C -2.523092 -3.490016 0.241331 0 VAL=3 M V30 3 N -1.567565 -4.292999 -0.152884 0 VAL=2 M V30 4 C -0.440670 -3.518105 -0.290580 0 VAL=3 M V30 5 C 0.784120 -3.720211 -0.910762 0 VAL=3 M V30 6 N 1.765538 -2.764881 -0.883135 0 VAL=2 M V30 7 C 1.516806 -1.627938 -0.286260 0 VAL=3 M V30 8 N 2.603158 -0.770663 -0.092390 0 M V30 9 C 3.947044 -1.247422 -0.231990 0 VAL=3 M V30 10 N 4.756327 -0.296520 0.027973 0 VAL=2 M V30 11 C 4.013534 0.863654 0.230418 0 VAL=3 M V30 12 C 4.439600 2.175522 0.403784 0 VAL=3 M V30 13 C 3.460748 3.192715 0.540473 0 VAL=3 M V30 14 C 2.145023 2.885032 0.265668 0 VAL=3 M V30 15 F 1.286084 3.892582 0.229202 0 M V30 16 C 1.667697 1.605352 0.063417 0 VAL=3 M V30 17 C 2.625404 0.582323 0.062831 0 VAL=3 M V30 18 N 0.327189 -1.319950 0.233467 0 M V30 19 C -0.707535 -2.158086 0.181410 0 VAL=3 M V30 20 N -1.958742 -2.083384 0.561284 0 M V30 21 C -2.903147 -1.023972 1.048732 0 M V30 22 C -2.832421 0.313579 0.270575 0 VAL=3 M V30 23 C -1.853168 1.276878 0.547073 0 VAL=3 M V30 24 F -0.964598 0.892495 1.511437 0 M V30 25 C -1.824973 2.504751 -0.053350 0 VAL=3 M V30 26 C -2.700575 2.685817 -1.106738 0 VAL=3 M V30 27 C -3.697229 1.774403 -1.466081 0 VAL=3 M V30 28 C -3.746301 0.598556 -0.720081 0 VAL=3 M V30 29 F -4.651401 -0.329951 -1.058743 0 M V30 30 H 1.061921 -4.617655 -1.511287 0 M V30 31 H 4.113174 -2.287615 -0.507363 0 M V30 32 H 5.477813 2.432085 0.565180 0 M V30 33 H 3.647835 4.270690 0.663926 0 M V30 34 H 0.619521 1.515940 -0.329546 0 M V30 35 H 0.279566 -0.396947 0.644963 0 M V30 36 H -3.935850 -1.442239 0.835769 0 M V30 37 H -2.747522 -0.845234 2.123940 0 M V30 38 H -1.103893 3.263194 0.080910 0 M V30 39 H -2.621424 3.665515 -1.609769 0 M V30 40 H -4.421303 2.008444 -2.262689 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 20 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 19 M V30 7 1 5 6 M V30 8 1 5 30 M V30 9 1 6 7 M V30 10 1 7 8 M V30 11 1 7 18 M V30 12 1 8 9 M V30 13 1 8 17 M V30 14 1 9 10 M V30 15 1 9 31 M V30 16 1 10 11 M V30 17 1 11 12 M V30 18 1 11 17 M V30 19 1 12 13 M V30 20 1 12 32 M V30 21 1 13 14 M V30 22 1 13 33 M V30 23 1 14 15 M V30 24 1 14 16 M V30 25 1 16 17 M V30 26 1 16 34 M V30 27 1 18 19 M V30 28 1 18 35 M V30 29 1 19 20 M V30 30 1 20 21 M V30 31 1 21 22 M V30 32 1 21 36 M V30 33 1 21 37 M V30 34 1 22 23 M V30 35 1 22 28 M V30 36 1 23 24 M V30 37 1 23 25 M V30 38 1 25 26 M V30 39 1 25 38 M V30 40 1 26 27 M V30 41 1 26 39 M V30 42 1 27 28 M V30 43 1 27 40 M V30 44 1 28 29 M V30 END BOND M V30 END CTAB M END [\V3000]

2c0af78bbacc0838e5d559a079467cd6f5d7f996e04b781048430ee67a8016de

[H]C1NC(N2C([H])NC3C([H])C([H])C(F)C([H])C32)N([H])C2C1NC(O)N2C([H])([H])C1C(F)C([H])C([H])C([H])C1F

[XYZ] 40 H11 C19 N6 O1 F3 O -3.706 -3.308 0.810 C -2.561 -3.178 0.477 N -1.637 -3.997 -0.026 C -0.486 -3.321 -0.184 C 0.759 -3.683 -0.664 N 1.761 -2.780 -0.701 C 1.571 -1.560 -0.284 N 2.621 -0.660 -0.362 C 3.705 -0.853 -1.206 N 4.556 0.118 -1.154 C 4.067 1.019 -0.230 C 4.616 2.220 0.208 C 3.931 2.930 1.178 C 2.739 2.422 1.692 F 2.117 3.124 2.642 C 2.160 1.233 1.286 C 2.842 0.542 0.290 N 0.365 -1.095 0.184 C -0.660 -1.957 0.237 N -1.904 -1.812 0.639 C -2.641 -0.665 1.129 C -2.922 0.321 0.018 C -4.090 0.267 -0.738 F -4.993 -0.656 -0.443 C -4.357 1.148 -1.773 C -3.429 2.133 -2.077 C -2.252 2.235 -1.346 C -2.033 1.330 -0.325 F -0.891 1.434 0.384 H 0.989 -4.679 -1.020 H 3.772 -1.733 -1.824 H 5.553 2.583 -0.195 H 4.307 3.871 1.559 H 1.247 0.893 1.755 H 0.252 -0.121 0.428 H -3.585 -1.064 1.519 H -2.077 -0.183 1.933 H -5.283 1.056 -2.325 H -3.623 2.829 -2.884 H -1.516 2.999 -1.558[\XYZ]

[V2000] ChemNLP 3D 40 44 0 0 0 0 0 0 0 0999 V2000 -3.7065 -3.3083 0.8096 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.5612 -3.1776 0.4774 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.6372 -3.9968 -0.0256 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.4864 -3.3209 -0.1843 C 0 0 0 0 0 3 0 0 0 0 0 0 0.7586 -3.6831 -0.6637 C 0 0 0 0 0 3 0 0 0 0 0 0 1.7607 -2.7797 -0.7007 N 0 0 0 0 0 2 0 0 0 0 0 0 1.5705 -1.5601 -0.2841 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6211 -0.6598 -0.3624 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7050 -0.8531 -1.2056 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5563 0.1178 -1.1545 N 0 0 0 0 0 2 0 0 0 0 0 0 4.0672 1.0191 -0.2297 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6159 2.2204 0.2076 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9306 2.9305 1.1780 C 0 0 0 0 0 3 0 0 0 0 0 0 2.7389 2.4225 1.6915 C 0 0 0 0 0 3 0 0 0 0 0 0 2.1170 3.1244 2.6422 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 1.2329 1.2860 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8421 0.5418 0.2901 C 0 0 0 0 0 3 0 0 0 0 0 0 0.3653 -1.0951 0.1841 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6603 -1.9568 0.2365 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.9041 -1.8120 0.6385 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6414 -0.6645 1.1295 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9217 0.3213 0.0177 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.0902 0.2667 -0.7378 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.9930 -0.6564 -0.4429 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.3572 1.1482 -1.7730 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.4289 2.1331 -2.0768 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.2519 2.2347 -1.3463 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.0330 1.3305 -0.3248 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.8910 1.4335 0.3838 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9886 -4.6792 -1.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7724 -1.7330 -1.8241 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5531 2.5829 -0.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3069 3.8711 1.5589 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2470 0.8929 1.7549 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2517 -0.1207 0.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5846 -1.0644 1.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0765 -0.1826 1.9334 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2835 1.0560 -2.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6233 2.8291 -2.8838 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5157 2.9986 -1.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 20 1 0 3 4 1 0 4 5 1 0 4 19 1 0 5 6 1 0 5 30 1 0 6 7 1 0 7 8 1 0 7 18 1 0 8 9 1 0 8 17 1 0 9 10 1 0 9 31 1 0 10 11 1 0 11 12 1 0 11 17 1 0 12 13 1 0 12 32 1 0 13 14 1 0 13 33 1 0 14 15 1 0 14 16 1 0 16 17 1 0 16 34 1 0 18 19 1 0 18 35 1 0 19 20 1 0 20 21 1 0 21 22 1 0 21 36 1 0 21 37 1 0 22 23 1 0 22 28 1 0 23 24 1 0 23 25 1 0 25 26 1 0 25 38 1 0 26 27 1 0 26 39 1 0 27 28 1 0 27 40 1 0 28 29 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 40 44 0 0 0 M V30 BEGIN ATOM M V30 1 O -3.706499 -3.308284 0.809632 0 VAL=1 M V30 2 C -2.561162 -3.177588 0.477426 0 VAL=3 M V30 3 N -1.637158 -3.996809 -0.025646 0 VAL=2 M V30 4 C -0.486372 -3.320927 -0.184271 0 VAL=3 M V30 5 C 0.758563 -3.683146 -0.663672 0 VAL=3 M V30 6 N 1.760691 -2.779684 -0.700739 0 VAL=2 M V30 7 C 1.570519 -1.560070 -0.284109 0 VAL=3 M V30 8 N 2.621059 -0.659843 -0.362412 0 M V30 9 C 3.704980 -0.853128 -1.205620 0 VAL=3 M V30 10 N 4.556317 0.117825 -1.154490 0 VAL=2 M V30 11 C 4.067196 1.019127 -0.229668 0 VAL=3 M V30 12 C 4.615916 2.220383 0.207563 0 VAL=3 M V30 13 C 3.930560 2.930452 1.178024 0 VAL=3 M V30 14 C 2.738876 2.422456 1.691504 0 VAL=3 M V30 15 F 2.117047 3.124364 2.642207 0 M V30 16 C 2.159941 1.232927 1.286033 0 VAL=3 M V30 17 C 2.842085 0.541827 0.290082 0 VAL=3 M V30 18 N 0.365317 -1.095107 0.184086 0 M V30 19 C -0.660258 -1.956836 0.236513 0 VAL=3 M V30 20 N -1.904057 -1.811974 0.638545 0 M V30 21 C -2.641361 -0.664546 1.129490 0 M V30 22 C -2.921686 0.321347 0.017661 0 VAL=3 M V30 23 C -4.090209 0.266700 -0.737805 0 VAL=3 M V30 24 F -4.993026 -0.656438 -0.442917 0 M V30 25 C -4.357200 1.148178 -1.773009 0 VAL=3 M V30 26 C -3.428944 2.133115 -2.076834 0 VAL=3 M V30 27 C -2.251880 2.234725 -1.346274 0 VAL=3 M V30 28 C -2.032965 1.330495 -0.324768 0 VAL=3 M V30 29 F -0.890992 1.433505 0.383757 0 M V30 30 H 0.988643 -4.679163 -1.020255 0 M V30 31 H 3.772434 -1.733024 -1.824091 0 M V30 32 H 5.553084 2.582861 -0.195316 0 M V30 33 H 4.306905 3.871117 1.558908 0 M V30 34 H 1.246951 0.892896 1.754932 0 M V30 35 H 0.251716 -0.120726 0.428428 0 M V30 36 H -3.584626 -1.064365 1.518523 0 M V30 37 H -2.076546 -0.182615 1.933425 0 M V30 38 H -5.283479 1.056022 -2.324744 0 M V30 39 H -3.623257 2.829143 -2.883802 0 M V30 40 H -1.515661 2.998566 -1.558114 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 20 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 19 M V30 7 1 5 6 M V30 8 1 5 30 M V30 9 1 6 7 M V30 10 1 7 8 M V30 11 1 7 18 M V30 12 1 8 9 M V30 13 1 8 17 M V30 14 1 9 10 M V30 15 1 9 31 M V30 16 1 10 11 M V30 17 1 11 12 M V30 18 1 11 17 M V30 19 1 12 13 M V30 20 1 12 32 M V30 21 1 13 14 M V30 22 1 13 33 M V30 23 1 14 15 M V30 24 1 14 16 M V30 25 1 16 17 M V30 26 1 16 34 M V30 27 1 18 19 M V30 28 1 18 35 M V30 29 1 19 20 M V30 30 1 20 21 M V30 31 1 21 22 M V30 32 1 21 36 M V30 33 1 21 37 M V30 34 1 22 23 M V30 35 1 22 28 M V30 36 1 23 24 M V30 37 1 23 25 M V30 38 1 25 26 M V30 39 1 25 38 M V30 40 1 26 27 M V30 41 1 26 39 M V30 42 1 27 28 M V30 43 1 27 40 M V30 44 1 28 29 M V30 END BOND M V30 END CTAB M END [\V3000]

7f01d84fdb3c471931ea3569c54124880a9dd306a7dc1873aed63e2ce09d6895

[H]C1NC(N2C([H])NC3C([H])C([H])C(F)C([H])C32)N([H])C2C1NC(O)N2C([H])([H])C1C(F)C([H])C([H])C([H])C1F

[XYZ] 40 H11 C19 N6 O1 F3 O -3.339 -3.621 1.584 C -2.384 -3.506 0.810 N -1.486 -4.350 0.152 C -0.458 -3.588 -0.270 C 0.808 -3.836 -0.809 N 1.713 -2.888 -0.971 C 1.526 -1.714 -0.504 N 2.458 -0.635 -0.619 C 3.629 -0.708 -1.303 N 4.504 0.160 -0.936 C 3.865 1.094 -0.048 C 4.349 2.371 0.248 C 3.683 3.075 1.257 C 2.460 2.444 1.652 F 1.670 3.005 2.554 C 1.869 1.281 1.072 C 2.558 0.527 0.179 N 0.180 -1.323 -0.167 C -0.793 -2.211 0.023 N -1.999 -1.956 0.501 C -2.782 -0.799 1.003 C -2.746 0.445 0.131 C -3.957 0.686 -0.621 F -5.069 -0.104 -0.505 C -4.014 1.532 -1.667 C -2.843 2.220 -2.159 C -1.646 2.063 -1.435 C -1.729 1.394 -0.173 F -0.678 1.702 0.617 H 1.017 -4.798 -1.230 H 3.686 -1.446 -2.111 H 5.261 2.794 -0.174 H 4.098 4.038 1.577 H 0.920 1.102 1.576 H -0.009 -0.396 0.164 H -3.812 -1.224 0.969 H -2.416 -0.554 1.985 H -4.962 1.736 -2.163 H -2.776 2.775 -3.114 H -0.719 2.597 -1.758[\XYZ]

[V2000] ChemNLP 3D 40 44 0 0 0 0 0 0 0 0999 V2000 -3.3386 -3.6212 1.5842 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.3840 -3.5058 0.8097 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.4861 -4.3496 0.1519 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.4585 -3.5882 -0.2699 C 0 0 0 0 0 3 0 0 0 0 0 0 0.8083 -3.8360 -0.8089 C 0 0 0 0 0 3 0 0 0 0 0 0 1.7126 -2.8880 -0.9707 N 0 0 0 0 0 2 0 0 0 0 0 0 1.5257 -1.7135 -0.5042 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4577 -0.6346 -0.6189 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6293 -0.7081 -1.3034 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5036 0.1598 -0.9364 N 0 0 0 0 0 2 0 0 0 0 0 0 3.8653 1.0937 -0.0483 C 0 0 0 0 0 3 0 0 0 0 0 0 4.3491 2.3709 0.2484 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6826 3.0746 1.2571 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4600 2.4442 1.6524 C 0 0 0 0 0 3 0 0 0 0 0 0 1.6699 3.0054 2.5540 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8690 1.2809 1.0724 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5585 0.5268 0.1786 C 0 0 0 0 0 3 0 0 0 0 0 0 0.1796 -1.3226 -0.1666 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7934 -2.2113 0.0234 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.9992 -1.9560 0.5013 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7815 -0.7994 1.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7458 0.4453 0.1310 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.9575 0.6862 -0.6211 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.0692 -0.1043 -0.5053 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.0141 1.5323 -1.6670 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.8428 2.2202 -2.1589 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.6457 2.0629 -1.4347 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.7295 1.3944 -0.1730 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.6777 1.7023 0.6170 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0170 -4.7980 -1.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6865 -1.4457 -2.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2606 2.7941 -0.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0983 4.0384 1.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9202 1.1017 1.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0092 -0.3961 0.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8122 -1.2242 0.9692 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4159 -0.5535 1.9849 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9618 1.7364 -2.1631 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7761 2.7748 -3.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7191 2.5971 -1.7576 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 20 1 0 3 4 1 0 4 5 1 0 4 19 1 0 5 6 1 0 5 30 1 0 6 7 1 0 7 8 1 0 7 18 1 0 8 9 1 0 8 17 1 0 9 10 1 0 9 31 1 0 10 11 1 0 11 12 1 0 11 17 1 0 12 13 1 0 12 32 1 0 13 14 1 0 13 33 1 0 14 15 1 0 14 16 1 0 16 17 1 0 16 34 1 0 18 19 1 0 18 35 1 0 19 20 1 0 20 21 1 0 21 22 1 0 21 36 1 0 21 37 1 0 22 23 1 0 22 28 1 0 23 24 1 0 23 25 1 0 25 26 1 0 25 38 1 0 26 27 1 0 26 39 1 0 27 28 1 0 27 40 1 0 28 29 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 40 44 0 0 0 M V30 BEGIN ATOM M V30 1 O -3.338558 -3.621246 1.584238 0 VAL=1 M V30 2 C -2.383981 -3.505764 0.809715 0 VAL=3 M V30 3 N -1.486063 -4.349575 0.151851 0 VAL=2 M V30 4 C -0.458481 -3.588234 -0.269923 0 VAL=3 M V30 5 C 0.808294 -3.835993 -0.808904 0 VAL=3 M V30 6 N 1.712618 -2.887954 -0.970744 0 VAL=2 M V30 7 C 1.525704 -1.713531 -0.504193 0 VAL=3 M V30 8 N 2.457737 -0.634621 -0.618940 0 M V30 9 C 3.629311 -0.708149 -1.303425 0 VAL=3 M V30 10 N 4.503631 0.159830 -0.936378 0 VAL=2 M V30 11 C 3.865262 1.093676 -0.048282 0 VAL=3 M V30 12 C 4.349114 2.370853 0.248408 0 VAL=3 M V30 13 C 3.682566 3.074554 1.257136 0 VAL=3 M V30 14 C 2.460027 2.444188 1.652416 0 VAL=3 M V30 15 F 1.669903 3.005412 2.554028 0 M V30 16 C 1.869048 1.280887 1.072444 0 VAL=3 M V30 17 C 2.558485 0.526779 0.178644 0 VAL=3 M V30 18 N 0.179606 -1.322555 -0.166560 0 M V30 19 C -0.793405 -2.211288 0.023437 0 VAL=3 M V30 20 N -1.999197 -1.955972 0.501305 0 M V30 21 C -2.781548 -0.799353 1.003395 0 M V30 22 C -2.745810 0.445296 0.130982 0 VAL=3 M V30 23 C -3.957493 0.686190 -0.621069 0 VAL=3 M V30 24 F -5.069205 -0.104316 -0.505317 0 M V30 25 C -4.014058 1.532344 -1.666967 0 VAL=3 M V30 26 C -2.842755 2.220191 -2.158909 0 VAL=3 M V30 27 C -1.645712 2.062867 -1.434742 0 VAL=3 M V30 28 C -1.729480 1.394377 -0.172967 0 VAL=3 M V30 29 F -0.677750 1.702268 0.617017 0 M V30 30 H 1.016956 -4.798026 -1.229720 0 M V30 31 H 3.686490 -1.445711 -2.110816 0 M V30 32 H 5.260620 2.794091 -0.174186 0 M V30 33 H 4.098282 4.038364 1.576533 0 M V30 34 H 0.920230 1.101746 1.575760 0 M V30 35 H -0.009228 -0.396095 0.163865 0 M V30 36 H -3.812238 -1.224216 0.969184 0 M V30 37 H -2.415903 -0.553534 1.984911 0 M V30 38 H -4.961832 1.736388 -2.163142 0 M V30 39 H -2.776114 2.774783 -3.114196 0 M V30 40 H -0.719083 2.597138 -1.757613 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 20 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 19 M V30 7 1 5 6 M V30 8 1 5 30 M V30 9 1 6 7 M V30 10 1 7 8 M V30 11 1 7 18 M V30 12 1 8 9 M V30 13 1 8 17 M V30 14 1 9 10 M V30 15 1 9 31 M V30 16 1 10 11 M V30 17 1 11 12 M V30 18 1 11 17 M V30 19 1 12 13 M V30 20 1 12 32 M V30 21 1 13 14 M V30 22 1 13 33 M V30 23 1 14 15 M V30 24 1 14 16 M V30 25 1 16 17 M V30 26 1 16 34 M V30 27 1 18 19 M V30 28 1 18 35 M V30 29 1 19 20 M V30 30 1 20 21 M V30 31 1 21 22 M V30 32 1 21 36 M V30 33 1 21 37 M V30 34 1 22 23 M V30 35 1 22 28 M V30 36 1 23 24 M V30 37 1 23 25 M V30 38 1 25 26 M V30 39 1 25 38 M V30 40 1 26 27 M V30 41 1 26 39 M V30 42 1 27 28 M V30 43 1 27 40 M V30 44 1 28 29 M V30 END BOND M V30 END CTAB M END [\V3000]

2c7a0f28bb358605a6af12d1f4f1969089c7bb9ae4b7c0e304ac67f9e71e6c80

[H].[H]C1C([H])C(F)C(C([H])([H])N2C(O)NC3CNC(N4C([H])NC5C([H])C([H])C(F)C([H])C54)N([H])C32)C(F)C1[H]

[XYZ] 40 H11 C19 N6 O1 F3 O -3.564 -3.399 0.397 C -2.355 -3.111 0.450 N -1.273 -3.952 0.428 C -0.195 -3.229 0.268 C 1.102 -3.673 0.124 N 2.091 -2.807 -0.094 C 1.791 -1.559 -0.191 N 2.780 -0.704 -0.384 C 3.743 -0.790 -1.401 N 4.338 0.354 -1.523 C 3.925 1.151 -0.435 C 4.438 2.330 -0.012 C 4.099 2.652 1.342 C 3.065 1.988 2.015 F 2.543 2.620 3.088 C 2.255 0.993 1.488 C 2.871 0.471 0.240 N 0.548 -0.949 -0.185 C -0.499 -1.777 0.160 N -1.793 -1.646 0.388 C -2.885 -0.757 0.800 C -3.227 0.287 -0.255 C -4.458 0.486 -0.794 F -5.548 -0.202 -0.227 C -4.744 1.331 -1.906 C -3.738 2.232 -2.220 C -2.527 2.202 -1.572 C -2.233 1.248 -0.587 F -1.165 1.252 0.206 H 1.230 -4.838 -0.062 H 3.690 -1.613 -2.140 H 5.090 2.866 -0.627 H 4.560 3.559 1.691 H 1.330 0.752 1.992 H 0.599 0.063 -0.166 H -3.781 -1.353 0.996 H -2.613 -0.187 1.713 H -5.681 1.158 -2.438 H -3.983 3.025 -2.959 H -1.709 2.868 -1.807[\XYZ]

[V2000] ChemNLP 3D 40 43 0 0 0 0 0 0 0 0999 V2000 -3.5635 -3.3993 0.3965 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.3552 -3.1107 0.4501 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.2725 -3.9523 0.4281 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.1946 -3.2294 0.2678 C 0 0 0 0 0 3 0 0 0 0 0 0 1.1023 -3.6727 0.1235 C 0 0 0 0 0 2 0 0 0 0 0 0 2.0909 -2.8066 -0.0943 N 0 0 0 0 0 2 0 0 0 0 0 0 1.7914 -1.5585 -0.1912 C 0 0 0 0 0 3 0 0 0 0 0 0 2.7796 -0.7041 -0.3839 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7426 -0.7900 -1.4010 C 0 0 0 0 0 3 0 0 0 0 0 0 4.3384 0.3539 -1.5231 N 0 0 0 0 0 2 0 0 0 0 0 0 3.9247 1.1515 -0.4350 C 0 0 0 0 0 3 0 0 0 0 0 0 4.4385 2.3302 -0.0115 C 0 0 0 0 0 3 0 0 0 0 0 0 4.0992 2.6523 1.3424 C 0 0 0 0 0 3 0 0 0 0 0 0 3.0654 1.9877 2.0148 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5432 2.6205 3.0884 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2548 0.9933 1.4878 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8709 0.4714 0.2405 C 0 0 0 0 0 3 0 0 0 0 0 0 0.5479 -0.9487 -0.1849 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4989 -1.7772 0.1596 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.7934 -1.6465 0.3884 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8853 -0.7570 0.8001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2271 0.2874 -0.2546 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.4582 0.4864 -0.7936 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.5476 -0.2022 -0.2270 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.7444 1.3306 -1.9065 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.7383 2.2323 -2.2205 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.5268 2.2025 -1.5722 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.2326 1.2476 -0.5865 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.1647 1.2516 0.2057 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2304 -4.8378 -0.0619 H 0 0 0 0 0 15 0 0 0 0 0 0 3.6896 -1.6130 -2.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0901 2.8663 -0.6271 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5600 3.5592 1.6914 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3296 0.7519 1.9922 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5991 0.0633 -0.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7808 -1.3535 0.9964 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6133 -0.1873 1.7134 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6810 1.1580 -2.4385 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9834 3.0248 -2.9588 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7090 2.8683 -1.8075 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 20 1 0 3 4 1 0 4 5 1 0 4 19 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 18 1 0 8 9 1 0 8 17 1 0 9 10 1 0 9 31 1 0 10 11 1 0 11 12 1 0 11 17 1 0 12 13 1 0 12 32 1 0 13 14 1 0 13 33 1 0 14 15 1 0 14 16 1 0 16 17 1 0 16 34 1 0 18 19 1 0 18 35 1 0 19 20 1 0 20 21 1 0 21 22 1 0 21 36 1 0 21 37 1 0 22 23 1 0 22 28 1 0 23 24 1 0 23 25 1 0 25 26 1 0 25 38 1 0 26 27 1 0 26 39 1 0 27 28 1 0 27 40 1 0 28 29 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 40 43 0 0 0 M V30 BEGIN ATOM M V30 1 O -3.563535 -3.399312 0.396545 0 VAL=1 M V30 2 C -2.355196 -3.110677 0.450054 0 VAL=3 M V30 3 N -1.272500 -3.952309 0.428073 0 VAL=2 M V30 4 C -0.194616 -3.229447 0.267767 0 VAL=3 M V30 5 C 1.102346 -3.672681 0.123507 0 VAL=2 M V30 6 N 2.090878 -2.806624 -0.094342 0 VAL=2 M V30 7 C 1.791446 -1.558525 -0.191177 0 VAL=3 M V30 8 N 2.779587 -0.704125 -0.383869 0 M V30 9 C 3.742604 -0.789960 -1.401030 0 VAL=3 M V30 10 N 4.338426 0.353897 -1.523107 0 VAL=2 M V30 11 C 3.924719 1.151484 -0.435003 0 VAL=3 M V30 12 C 4.438466 2.330219 -0.011533 0 VAL=3 M V30 13 C 4.099219 2.652258 1.342362 0 VAL=3 M V30 14 C 3.065437 1.987745 2.014812 0 VAL=3 M V30 15 F 2.543213 2.620451 3.088350 0 M V30 16 C 2.254800 0.993251 1.487781 0 VAL=3 M V30 17 C 2.870940 0.471359 0.240478 0 VAL=3 M V30 18 N 0.547935 -0.948653 -0.184917 0 M V30 19 C -0.498885 -1.777199 0.159616 0 VAL=3 M V30 20 N -1.793372 -1.646495 0.388368 0 M V30 21 C -2.885346 -0.757007 0.800127 0 M V30 22 C -3.227052 0.287382 -0.254580 0 VAL=3 M V30 23 C -4.458185 0.486381 -0.793598 0 VAL=3 M V30 24 F -5.547585 -0.202156 -0.227031 0 M V30 25 C -4.744449 1.330640 -1.906463 0 VAL=3 M V30 26 C -3.738349 2.232312 -2.220477 0 VAL=3 M V30 27 C -2.526787 2.202472 -1.572235 0 VAL=3 M V30 28 C -2.232576 1.247636 -0.586526 0 VAL=3 M V30 29 F -1.164688 1.251641 0.205696 0 M V30 30 H 1.230403 -4.837788 -0.061875 0 VAL=-1 M V30 31 H 3.689572 -1.612964 -2.140093 0 M V30 32 H 5.090114 2.866340 -0.627052 0 M V30 33 H 4.560018 3.559176 1.691427 0 M V30 34 H 1.329572 0.751943 1.992150 0 M V30 35 H 0.599147 0.063306 -0.165650 0 M V30 36 H -3.780769 -1.353457 0.996387 0 M V30 37 H -2.613273 -0.187347 1.713447 0 M V30 38 H -5.680957 1.157985 -2.438481 0 M V30 39 H -3.983423 3.024765 -2.958823 0 M V30 40 H -1.708991 2.868280 -1.807482 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 20 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 19 M V30 7 1 5 6 M V30 8 1 6 7 M V30 9 1 7 8 M V30 10 1 7 18 M V30 11 1 8 9 M V30 12 1 8 17 M V30 13 1 9 10 M V30 14 1 9 31 M V30 15 1 10 11 M V30 16 1 11 12 M V30 17 1 11 17 M V30 18 1 12 13 M V30 19 1 12 32 M V30 20 1 13 14 M V30 21 1 13 33 M V30 22 1 14 15 M V30 23 1 14 16 M V30 24 1 16 17 M V30 25 1 16 34 M V30 26 1 18 19 M V30 27 1 18 35 M V30 28 1 19 20 M V30 29 1 20 21 M V30 30 1 21 22 M V30 31 1 21 36 M V30 32 1 21 37 M V30 33 1 22 23 M V30 34 1 22 28 M V30 35 1 23 24 M V30 36 1 23 25 M V30 37 1 25 26 M V30 38 1 25 38 M V30 39 1 26 27 M V30 40 1 26 39 M V30 41 1 27 28 M V30 42 1 27 40 M V30 43 1 28 29 M V30 END BOND M V30 END CTAB M END [\V3000]

2a4a2dac5a79be85ce9bebfaae04b2a0735612e1aa8e15c53bf36969fe6fe16f

[H]C1NC(N2C([H])NC3C([H])C([H])C(F)C([H])C32)N([H])C2C1NC(O)N2C([H])([H])C1C(F)C([H])C([H])C([H])C1F

[XYZ] 40 H11 C19 N6 O1 F3 O -3.530 -3.326 1.039 C -2.408 -3.243 0.655 N -1.471 -4.116 0.424 C -0.328 -3.408 0.028 C 0.883 -3.841 -0.391 N 1.931 -2.975 -0.533 C 1.641 -1.691 -0.352 N 2.553 -0.733 -0.653 C 3.771 -0.812 -1.378 N 4.562 0.178 -1.210 C 3.856 1.014 -0.308 C 4.364 2.105 0.268 C 3.414 2.760 1.095 C 2.195 2.169 1.554 F 1.489 2.822 2.401 C 1.830 0.929 1.095 C 2.597 0.444 0.043 N 0.347 -1.137 -0.131 C -0.640 -1.978 0.160 N -1.920 -1.667 0.307 C -2.580 -0.683 1.101 C -2.800 0.551 0.247 C -3.744 0.487 -0.815 F -4.506 -0.645 -0.658 C -4.096 1.476 -1.689 C -3.264 2.697 -1.861 C -2.085 2.478 -1.176 C -1.948 1.568 -0.087 F -0.875 1.629 0.605 H 1.042 -4.917 -0.618 H 4.103 -1.850 -1.523 H 5.230 2.676 -0.055 H 3.535 3.770 1.448 H 0.914 0.462 1.468 H 0.128 -0.153 -0.209 H -3.596 -1.109 1.242 H -1.959 -0.393 1.980 H -4.860 1.613 -2.490 H -3.595 3.333 -2.673 H -1.115 3.021 -1.151[\XYZ]

[V2000] ChemNLP 3D 40 44 0 0 0 0 0 0 0 0999 V2000 -3.5296 -3.3256 1.0390 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.4084 -3.2434 0.6547 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.4711 -4.1162 0.4241 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.3283 -3.4080 0.0282 C 0 0 0 0 0 3 0 0 0 0 0 0 0.8830 -3.8412 -0.3907 C 0 0 0 0 0 3 0 0 0 0 0 0 1.9314 -2.9745 -0.5329 N 0 0 0 0 0 2 0 0 0 0 0 0 1.6413 -1.6909 -0.3522 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5529 -0.7334 -0.6529 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7706 -0.8125 -1.3783 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5622 0.1778 -1.2098 N 0 0 0 0 0 2 0 0 0 0 0 0 3.8564 1.0144 -0.3078 C 0 0 0 0 0 3 0 0 0 0 0 0 4.3645 2.1049 0.2682 C 0 0 0 0 0 3 0 0 0 0 0 0 3.4143 2.7604 1.0951 C 0 0 0 0 0 3 0 0 0 0 0 0 2.1955 2.1693 1.5536 C 0 0 0 0 0 3 0 0 0 0 0 0 1.4887 2.8222 2.4014 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8295 0.9295 1.0951 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5970 0.4441 0.0426 C 0 0 0 0 0 3 0 0 0 0 0 0 0.3472 -1.1372 -0.1310 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6403 -1.9785 0.1601 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.9203 -1.6674 0.3075 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5796 -0.6832 1.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8002 0.5514 0.2474 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.7444 0.4866 -0.8148 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.5064 -0.6449 -0.6584 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.0961 1.4759 -1.6893 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.2639 2.6975 -1.8612 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.0853 2.4778 -1.1762 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.9477 1.5676 -0.0867 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.8754 1.6288 0.6050 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0415 -4.9174 -0.6178 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1033 -1.8501 -1.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2304 2.6759 -0.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5347 3.7701 1.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9141 0.4623 1.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1283 -0.1528 -0.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5960 -1.1090 1.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9587 -0.3927 1.9798 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8597 1.6131 -2.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5949 3.3331 -2.6728 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1155 3.0209 -1.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 20 1 0 3 4 1 0 4 5 1 0 4 19 1 0 5 6 1 0 5 30 1 0 6 7 1 0 7 8 1 0 7 18 1 0 8 9 1 0 8 17 1 0 9 10 1 0 9 31 1 0 10 11 1 0 11 12 1 0 11 17 1 0 12 13 1 0 12 32 1 0 13 14 1 0 13 33 1 0 14 15 1 0 14 16 1 0 16 17 1 0 16 34 1 0 18 19 1 0 18 35 1 0 19 20 1 0 20 21 1 0 21 22 1 0 21 36 1 0 21 37 1 0 22 23 1 0 22 28 1 0 23 24 1 0 23 25 1 0 25 26 1 0 25 38 1 0 26 27 1 0 26 39 1 0 27 28 1 0 27 40 1 0 28 29 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 40 44 0 0 0 M V30 BEGIN ATOM M V30 1 O -3.529637 -3.325605 1.038999 0 VAL=1 M V30 2 C -2.408438 -3.243391 0.654703 0 VAL=3 M V30 3 N -1.471120 -4.116175 0.424066 0 VAL=2 M V30 4 C -0.328304 -3.407983 0.028218 0 VAL=3 M V30 5 C 0.882998 -3.841232 -0.390677 0 VAL=3 M V30 6 N 1.931389 -2.974505 -0.532928 0 VAL=2 M V30 7 C 1.641336 -1.690869 -0.352163 0 VAL=3 M V30 8 N 2.552887 -0.733361 -0.652862 0 M V30 9 C 3.770626 -0.812477 -1.378272 0 VAL=3 M V30 10 N 4.562169 0.177817 -1.209836 0 VAL=2 M V30 11 C 3.856436 1.014424 -0.307792 0 VAL=3 M V30 12 C 4.364489 2.104928 0.268155 0 VAL=3 M V30 13 C 3.414337 2.760409 1.095132 0 VAL=3 M V30 14 C 2.195462 2.169252 1.553620 0 VAL=3 M V30 15 F 1.488748 2.822240 2.401357 0 M V30 16 C 1.829545 0.929462 1.095079 0 VAL=3 M V30 17 C 2.597045 0.444138 0.042601 0 VAL=3 M V30 18 N 0.347206 -1.137245 -0.131024 0 M V30 19 C -0.640271 -1.978479 0.160071 0 VAL=3 M V30 20 N -1.920321 -1.667423 0.307493 0 M V30 21 C -2.579646 -0.683161 1.100685 0 M V30 22 C -2.800207 0.551421 0.247381 0 VAL=3 M V30 23 C -3.744361 0.486580 -0.814813 0 VAL=3 M V30 24 F -4.506379 -0.644900 -0.658352 0 M V30 25 C -4.096125 1.475949 -1.689337 0 VAL=3 M V30 26 C -3.263893 2.697459 -1.861210 0 VAL=3 M V30 27 C -2.085341 2.477778 -1.176150 0 VAL=3 M V30 28 C -1.947654 1.567645 -0.086672 0 VAL=3 M V30 29 F -0.875439 1.628771 0.604985 0 M V30 30 H 1.041540 -4.917410 -0.617787 0 M V30 31 H 4.103297 -1.850062 -1.523421 0 M V30 32 H 5.230376 2.675899 -0.055481 0 M V30 33 H 3.534686 3.770102 1.448147 0 M V30 34 H 0.914081 0.462337 1.468084 0 M V30 35 H 0.128270 -0.152787 -0.208522 0 M V30 36 H -3.595978 -1.108980 1.242450 0 M V30 37 H -1.958689 -0.392739 1.979804 0 M V30 38 H -4.859672 1.613123 -2.489990 0 M V30 39 H -3.594859 3.333070 -2.672789 0 M V30 40 H -1.115468 3.020914 -1.151134 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 20 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 19 M V30 7 1 5 6 M V30 8 1 5 30 M V30 9 1 6 7 M V30 10 1 7 8 M V30 11 1 7 18 M V30 12 1 8 9 M V30 13 1 8 17 M V30 14 1 9 10 M V30 15 1 9 31 M V30 16 1 10 11 M V30 17 1 11 12 M V30 18 1 11 17 M V30 19 1 12 13 M V30 20 1 12 32 M V30 21 1 13 14 M V30 22 1 13 33 M V30 23 1 14 15 M V30 24 1 14 16 M V30 25 1 16 17 M V30 26 1 16 34 M V30 27 1 18 19 M V30 28 1 18 35 M V30 29 1 19 20 M V30 30 1 20 21 M V30 31 1 21 22 M V30 32 1 21 36 M V30 33 1 21 37 M V30 34 1 22 23 M V30 35 1 22 28 M V30 36 1 23 24 M V30 37 1 23 25 M V30 38 1 25 26 M V30 39 1 25 38 M V30 40 1 26 27 M V30 41 1 26 39 M V30 42 1 27 28 M V30 43 1 27 40 M V30 44 1 28 29 M V30 END BOND M V30 END CTAB M END [\V3000]

72bc8683a870f4d5ba806f599057e8438b4094898a19cb281f7c75baa8b7d0e9

[H]C1NC(N2C([H])NC3C([H])C([H])C(F)C([H])C32)N([H])C2C1NC(O)N2C([H])([H])C1C(F)C([H])C([H])C([H])C1F

[XYZ] 40 H11 C19 N6 O1 F3 O -3.729 -3.304 0.640 C -2.561 -3.176 0.375 N -1.631 -3.994 -0.100 C -0.458 -3.330 -0.186 C 0.792 -3.689 -0.643 N 1.809 -2.802 -0.658 C 1.614 -1.586 -0.232 N 2.672 -0.696 -0.294 C 3.749 -0.886 -1.153 N 4.610 0.088 -1.115 C 4.099 0.998 -0.211 C 4.605 2.233 0.184 C 3.901 2.955 1.125 C 2.709 2.455 1.645 F 2.058 3.183 2.562 C 2.165 1.246 1.278 C 2.876 0.524 0.323 N 0.401 -1.125 0.226 C -0.642 -1.962 0.233 N -1.898 -1.810 0.591 C -2.623 -0.681 1.122 C -2.943 0.333 0.045 C -4.159 0.317 -0.648 F -5.083 -0.571 -0.325 C -4.428 1.196 -1.682 C -3.464 2.127 -2.046 C -2.250 2.211 -1.370 C -2.027 1.304 -0.344 F -0.873 1.374 0.346 H 1.025 -4.690 -0.994 H 3.822 -1.774 -1.766 H 5.532 2.609 -0.202 H 4.283 3.899 1.483 H 1.254 0.893 1.746 H 0.286 -0.145 0.464 H -3.545 -1.092 1.541 H -2.012 -0.233 1.923 H -5.394 1.135 -2.179 H -3.679 2.822 -2.839 H -1.478 2.920 -1.622[\XYZ]

[V2000] ChemNLP 3D 40 44 0 0 0 0 0 0 0 0999 V2000 -3.7286 -3.3045 0.6401 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.5611 -3.1759 0.3752 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.6315 -3.9936 -0.1004 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.4583 -3.3301 -0.1855 C 0 0 0 0 0 3 0 0 0 0 0 0 0.7920 -3.6888 -0.6427 C 0 0 0 0 0 3 0 0 0 0 0 0 1.8094 -2.8020 -0.6575 N 0 0 0 0 0 2 0 0 0 0 0 0 1.6143 -1.5859 -0.2320 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6723 -0.6964 -0.2938 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7488 -0.8864 -1.1535 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6098 0.0882 -1.1154 N 0 0 0 0 0 2 0 0 0 0 0 0 4.0994 0.9982 -0.2106 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6047 2.2326 0.1844 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9006 2.9547 1.1251 C 0 0 0 0 0 3 0 0 0 0 0 0 2.7088 2.4552 1.6453 C 0 0 0 0 0 3 0 0 0 0 0 0 2.0576 3.1831 2.5623 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1647 1.2457 1.2785 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8764 0.5236 0.3228 C 0 0 0 0 0 3 0 0 0 0 0 0 0.4014 -1.1252 0.2260 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6418 -1.9621 0.2334 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.8980 -1.8097 0.5909 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6232 -0.6815 1.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9434 0.3332 0.0446 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.1591 0.3170 -0.6475 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.0825 -0.5710 -0.3252 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.4278 1.1963 -1.6815 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.4637 2.1267 -2.0464 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.2504 2.2115 -1.3704 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.0266 1.3040 -0.3438 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.8734 1.3736 0.3465 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0255 -4.6902 -0.9941 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8221 -1.7737 -1.7664 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5319 2.6093 -0.2024 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2832 3.8989 1.4832 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2536 0.8930 1.7455 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2862 -0.1453 0.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5448 -1.0923 1.5414 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0119 -0.2334 1.9229 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3937 1.1353 -2.1792 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6789 2.8220 -2.8394 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4777 2.9200 -1.6223 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 20 1 0 3 4 1 0 4 5 1 0 4 19 1 0 5 6 1 0 5 30 1 0 6 7 1 0 7 8 1 0 7 18 1 0 8 9 1 0 8 17 1 0 9 10 1 0 9 31 1 0 10 11 1 0 11 12 1 0 11 17 1 0 12 13 1 0 12 32 1 0 13 14 1 0 13 33 1 0 14 15 1 0 14 16 1 0 16 17 1 0 16 34 1 0 18 19 1 0 18 35 1 0 19 20 1 0 20 21 1 0 21 22 1 0 21 36 1 0 21 37 1 0 22 23 1 0 22 28 1 0 23 24 1 0 23 25 1 0 25 26 1 0 25 38 1 0 26 27 1 0 26 39 1 0 27 28 1 0 27 40 1 0 28 29 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 40 44 0 0 0 M V30 BEGIN ATOM M V30 1 O -3.728598 -3.304491 0.640107 0 VAL=1 M V30 2 C -2.561137 -3.175950 0.375248 0 VAL=3 M V30 3 N -1.631451 -3.993591 -0.100404 0 VAL=2 M V30 4 C -0.458262 -3.330088 -0.185528 0 VAL=3 M V30 5 C 0.792014 -3.688835 -0.642653 0 VAL=3 M V30 6 N 1.809438 -2.801993 -0.657516 0 VAL=2 M V30 7 C 1.614270 -1.585920 -0.232028 0 VAL=3 M V30 8 N 2.672320 -0.696431 -0.293798 0 M V30 9 C 3.748830 -0.886370 -1.153452 0 VAL=3 M V30 10 N 4.609827 0.088221 -1.115424 0 VAL=2 M V30 11 C 4.099444 0.998197 -0.210571 0 VAL=3 M V30 12 C 4.604678 2.232588 0.184427 0 VAL=3 M V30 13 C 3.900624 2.954717 1.125098 0 VAL=3 M V30 14 C 2.708776 2.455160 1.645321 0 VAL=3 M V30 15 F 2.057584 3.183100 2.562299 0 M V30 16 C 2.164653 1.245736 1.278499 0 VAL=3 M V30 17 C 2.876402 0.523606 0.322791 0 VAL=3 M V30 18 N 0.401441 -1.125245 0.225953 0 M V30 19 C -0.641819 -1.962067 0.233386 0 VAL=3 M V30 20 N -1.898040 -1.809700 0.590908 0 M V30 21 C -2.623229 -0.681494 1.121852 0 M V30 22 C -2.943443 0.333175 0.044600 0 VAL=3 M V30 23 C -4.159107 0.317011 -0.647521 0 VAL=3 M V30 24 F -5.082539 -0.570954 -0.325211 0 M V30 25 C -4.427805 1.196310 -1.681544 0 VAL=3 M V30 26 C -3.463734 2.126666 -2.046362 0 VAL=3 M V30 27 C -2.250436 2.211496 -1.370410 0 VAL=3 M V30 28 C -2.026640 1.304030 -0.343809 0 VAL=3 M V30 29 F -0.873426 1.373627 0.346493 0 M V30 30 H 1.025499 -4.690201 -0.994061 0 M V30 31 H 3.822136 -1.773684 -1.766420 0 M V30 32 H 5.531888 2.609280 -0.202418 0 M V30 33 H 4.283229 3.898879 1.483153 0 M V30 34 H 1.253606 0.893011 1.745526 0 M V30 35 H 0.286218 -0.145257 0.463603 0 M V30 36 H -3.544831 -1.092305 1.541397 0 M V30 37 H -2.011854 -0.233426 1.922868 0 M V30 38 H -5.393681 1.135265 -2.179183 0 M V30 39 H -3.678891 2.822017 -2.839440 0 M V30 40 H -1.477675 2.920036 -1.622306 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 20 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 19 M V30 7 1 5 6 M V30 8 1 5 30 M V30 9 1 6 7 M V30 10 1 7 8 M V30 11 1 7 18 M V30 12 1 8 9 M V30 13 1 8 17 M V30 14 1 9 10 M V30 15 1 9 31 M V30 16 1 10 11 M V30 17 1 11 12 M V30 18 1 11 17 M V30 19 1 12 13 M V30 20 1 12 32 M V30 21 1 13 14 M V30 22 1 13 33 M V30 23 1 14 15 M V30 24 1 14 16 M V30 25 1 16 17 M V30 26 1 16 34 M V30 27 1 18 19 M V30 28 1 18 35 M V30 29 1 19 20 M V30 30 1 20 21 M V30 31 1 21 22 M V30 32 1 21 36 M V30 33 1 21 37 M V30 34 1 22 23 M V30 35 1 22 28 M V30 36 1 23 24 M V30 37 1 23 25 M V30 38 1 25 26 M V30 39 1 25 38 M V30 40 1 26 27 M V30 41 1 26 39 M V30 42 1 27 28 M V30 43 1 27 40 M V30 44 1 28 29 M V30 END BOND M V30 END CTAB M END [\V3000]

a71eb4fe422b3bf9a408568025bcd50b3587a349b3c8a65ec9d65b5de78067ee

[H]C1NC(N2C([H])NC3C([H])C([H])C(F)C([H])C32)N([H])C2C1NC(O)N2C([H])([H])C1C(F)C([H])C([H])C([H])C1F

[XYZ] 40 H11 C19 N6 O1 F3 O -3.656 -3.260 0.702 C -2.506 -3.180 0.297 N -1.561 -4.035 -0.112 C -0.397 -3.374 -0.216 C 0.871 -3.786 -0.617 N 1.941 -2.948 -0.530 C 1.748 -1.694 -0.259 N 2.824 -0.798 -0.208 C 4.049 -1.125 -0.875 N 4.779 -0.048 -0.912 C 4.115 0.997 -0.188 C 4.532 2.261 0.207 C 3.776 3.021 1.084 C 2.570 2.451 1.561 F 1.819 3.188 2.415 C 2.130 1.217 1.198 C 2.885 0.542 0.242 N 0.517 -1.147 0.088 C -0.580 -2.007 0.108 N -1.872 -1.823 0.386 C -2.565 -0.703 0.993 C -2.964 0.342 -0.016 C -4.284 0.431 -0.572 F -5.172 -0.446 -0.128 C -4.680 1.405 -1.493 C -3.712 2.382 -1.864 C -2.409 2.412 -1.265 C -2.071 1.320 -0.435 F -0.796 1.305 0.124 H 1.042 -4.772 -0.998 H 4.422 -2.150 -1.223 H 5.507 2.616 -0.084 H 4.118 4.018 1.430 H 1.204 0.906 1.641 H 0.396 -0.113 0.133 H -3.453 -1.165 1.374 H -1.956 -0.246 1.785 H -5.737 1.486 -1.869 H -4.041 3.195 -2.503 H -1.766 3.228 -1.560[\XYZ]

[V2000] ChemNLP 3D 40 44 0 0 0 0 0 0 0 0999 V2000 -3.6557 -3.2598 0.7015 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.5057 -3.1799 0.2973 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.5608 -4.0350 -0.1118 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.3972 -3.3744 -0.2163 C 0 0 0 0 0 3 0 0 0 0 0 0 0.8706 -3.7857 -0.6167 C 0 0 0 0 0 3 0 0 0 0 0 0 1.9415 -2.9475 -0.5305 N 0 0 0 0 0 2 0 0 0 0 0 0 1.7476 -1.6938 -0.2587 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8240 -0.7980 -0.2083 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0493 -1.1252 -0.8748 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7786 -0.0482 -0.9121 N 0 0 0 0 0 2 0 0 0 0 0 0 4.1149 0.9972 -0.1884 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5324 2.2614 0.2066 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7764 3.0206 1.0842 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5701 2.4513 1.5608 C 0 0 0 0 0 3 0 0 0 0 0 0 1.8190 3.1883 2.4148 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1299 1.2168 1.1981 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8846 0.5423 0.2415 C 0 0 0 0 0 3 0 0 0 0 0 0 0.5173 -1.1474 0.0879 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5803 -2.0068 0.1080 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.8722 -1.8231 0.3860 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5645 -0.7035 0.9927 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9640 0.3422 -0.0157 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.2838 0.4307 -0.5722 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.1718 -0.4465 -0.1284 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.6796 1.4052 -1.4933 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.7120 2.3820 -1.8637 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.4092 2.4123 -1.2651 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.0709 1.3201 -0.4348 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.7963 1.3055 0.1241 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0418 -4.7720 -0.9981 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4217 -2.1500 -1.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5073 2.6158 -0.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1183 4.0183 1.4305 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2042 0.9063 1.6407 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3964 -0.1129 0.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4534 -1.1650 1.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9557 -0.2465 1.7854 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7370 1.4861 -1.8688 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0408 3.1946 -2.5034 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7656 3.2284 -1.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 20 1 0 3 4 1 0 4 5 1 0 4 19 1 0 5 6 1 0 5 30 1 0 6 7 1 0 7 8 1 0 7 18 1 0 8 9 1 0 8 17 1 0 9 10 1 0 9 31 1 0 10 11 1 0 11 12 1 0 11 17 1 0 12 13 1 0 12 32 1 0 13 14 1 0 13 33 1 0 14 15 1 0 14 16 1 0 16 17 1 0 16 34 1 0 18 19 1 0 18 35 1 0 19 20 1 0 20 21 1 0 21 22 1 0 21 36 1 0 21 37 1 0 22 23 1 0 22 28 1 0 23 24 1 0 23 25 1 0 25 26 1 0 25 38 1 0 26 27 1 0 26 39 1 0 27 28 1 0 27 40 1 0 28 29 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 40 44 0 0 0 M V30 BEGIN ATOM M V30 1 O -3.655740 -3.259844 0.701515 0 VAL=1 M V30 2 C -2.505704 -3.179879 0.297295 0 VAL=3 M V30 3 N -1.560847 -4.035024 -0.111791 0 VAL=2 M V30 4 C -0.397233 -3.374408 -0.216349 0 VAL=3 M V30 5 C 0.870638 -3.785731 -0.616723 0 VAL=3 M V30 6 N 1.941467 -2.947536 -0.530495 0 VAL=2 M V30 7 C 1.747583 -1.693811 -0.258734 0 VAL=3 M V30 8 N 2.824044 -0.797959 -0.208286 0 M V30 9 C 4.049301 -1.125181 -0.874796 0 VAL=3 M V30 10 N 4.778576 -0.048175 -0.912129 0 VAL=2 M V30 11 C 4.114887 0.997206 -0.188385 0 VAL=3 M V30 12 C 4.532449 2.261416 0.206636 0 VAL=3 M V30 13 C 3.776404 3.020636 1.084158 0 VAL=3 M V30 14 C 2.570087 2.451308 1.560783 0 VAL=3 M V30 15 F 1.818954 3.188251 2.414811 0 M V30 16 C 2.129913 1.216838 1.198112 0 VAL=3 M V30 17 C 2.884650 0.542300 0.241535 0 VAL=3 M V30 18 N 0.517333 -1.147438 0.087918 0 M V30 19 C -0.580320 -2.006839 0.108041 0 VAL=3 M V30 20 N -1.872248 -1.823107 0.385970 0 M V30 21 C -2.564539 -0.703486 0.992731 0 M V30 22 C -2.964028 0.342224 -0.015668 0 VAL=3 M V30 23 C -4.283816 0.430684 -0.572223 0 VAL=3 M V30 24 F -5.171812 -0.446470 -0.128405 0 M V30 25 C -4.679640 1.405175 -1.493282 0 VAL=3 M V30 26 C -3.712043 2.381968 -1.863703 0 VAL=3 M V30 27 C -2.409205 2.412342 -1.265079 0 VAL=3 M V30 28 C -2.070906 1.320147 -0.434849 0 VAL=3 M V30 29 F -0.796278 1.305485 0.124123 0 M V30 30 H 1.041814 -4.772035 -0.998057 0 M V30 31 H 4.421702 -2.150040 -1.222508 0 M V30 32 H 5.507271 2.615825 -0.084217 0 M V30 33 H 4.118339 4.018274 1.430461 0 M V30 34 H 1.204178 0.906255 1.640719 0 M V30 35 H 0.396407 -0.112892 0.132703 0 M V30 36 H -3.453439 -1.164988 1.373859 0 M V30 37 H -1.955669 -0.246478 1.785431 0 M V30 38 H -5.737013 1.486150 -1.868766 0 M V30 39 H -4.040788 3.194615 -2.503419 0 M V30 40 H -1.765615 3.228445 -1.560398 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 20 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 19 M V30 7 1 5 6 M V30 8 1 5 30 M V30 9 1 6 7 M V30 10 1 7 8 M V30 11 1 7 18 M V30 12 1 8 9 M V30 13 1 8 17 M V30 14 1 9 10 M V30 15 1 9 31 M V30 16 1 10 11 M V30 17 1 11 12 M V30 18 1 11 17 M V30 19 1 12 13 M V30 20 1 12 32 M V30 21 1 13 14 M V30 22 1 13 33 M V30 23 1 14 15 M V30 24 1 14 16 M V30 25 1 16 17 M V30 26 1 16 34 M V30 27 1 18 19 M V30 28 1 18 35 M V30 29 1 19 20 M V30 30 1 20 21 M V30 31 1 21 22 M V30 32 1 21 36 M V30 33 1 21 37 M V30 34 1 22 23 M V30 35 1 22 28 M V30 36 1 23 24 M V30 37 1 23 25 M V30 38 1 25 26 M V30 39 1 25 38 M V30 40 1 26 27 M V30 41 1 26 39 M V30 42 1 27 28 M V30 43 1 27 40 M V30 44 1 28 29 M V30 END BOND M V30 END CTAB M END [\V3000]

33131432a8b5219217fb063f0c6b1a4abf5c8b33a320d4e999e9fe8ad54e1b84

[H]C1NC(N2C([H])NC3C([H])C([H])C(F)C([H])C32)N([H])C2C1NC(O)N2C([H])([H])C1C(F)C([H])C([H])C([H])C1F

[XYZ] 40 H11 C19 N6 O1 F3 O -3.647 -3.205 0.941 C -2.548 -3.042 0.461 N -1.649 -3.854 -0.120 C -0.531 -3.157 -0.343 C 0.652 -3.536 -0.969 N 1.662 -2.672 -1.009 C 1.557 -1.501 -0.380 N 2.685 -0.657 -0.334 C 3.828 -0.887 -1.083 N 4.754 0.034 -0.988 C 4.248 0.944 -0.059 C 4.828 2.090 0.427 C 4.111 2.823 1.378 C 2.881 2.405 1.864 F 2.236 3.194 2.668 C 2.252 1.250 1.360 C 2.973 0.492 0.415 N 0.404 -0.999 0.204 C -0.667 -1.835 0.178 N -1.906 -1.660 0.612 C -2.554 -0.532 1.176 C -3.041 0.317 0.043 C -4.262 0.139 -0.637 F -5.104 -0.726 -0.063 C -4.540 0.821 -1.835 C -3.678 1.804 -2.281 C -2.495 2.057 -1.607 C -2.178 1.252 -0.513 F -1.000 1.495 0.121 H 0.777 -4.479 -1.480 H 3.821 -1.706 -1.827 H 5.746 2.496 -0.007 H 4.465 3.731 1.816 H 1.305 0.902 1.691 H 0.305 -0.006 0.311 H -3.387 -0.902 1.855 H -1.849 0.044 1.818 H -5.487 0.604 -2.351 H -4.002 2.447 -3.138 H -1.839 2.833 -1.995[\XYZ]

[V2000] ChemNLP 3D 40 44 0 0 0 0 0 0 0 0999 V2000 -3.6472 -3.2047 0.9412 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.5483 -3.0419 0.4609 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.6488 -3.8537 -0.1196 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.5311 -3.1567 -0.3427 C 0 0 0 0 0 3 0 0 0 0 0 0 0.6519 -3.5363 -0.9686 C 0 0 0 0 0 3 0 0 0 0 0 0 1.6618 -2.6718 -1.0087 N 0 0 0 0 0 2 0 0 0 0 0 0 1.5570 -1.5010 -0.3800 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6846 -0.6568 -0.3338 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8279 -0.8865 -1.0833 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7544 0.0339 -0.9878 N 0 0 0 0 0 2 0 0 0 0 0 0 4.2475 0.9442 -0.0586 C 0 0 0 0 0 3 0 0 0 0 0 0 4.8276 2.0902 0.4269 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1109 2.8234 1.3778 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8809 2.4047 1.8636 C 0 0 0 0 0 3 0 0 0 0 0 0 2.2362 3.1943 2.6677 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2517 1.2501 1.3598 C 0 0 0 0 0 3 0 0 0 0 0 0 2.9726 0.4918 0.4155 C 0 0 0 0 0 3 0 0 0 0 0 0 0.4036 -0.9989 0.2036 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6670 -1.8350 0.1784 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.9059 -1.6603 0.6117 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5544 -0.5323 1.1762 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0405 0.3171 0.0430 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.2624 0.1389 -0.6371 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.1038 -0.7264 -0.0631 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.5397 0.8212 -1.8351 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.6782 1.8038 -2.2812 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.4951 2.0566 -1.6068 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.1785 1.2516 -0.5133 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.9998 1.4948 0.1210 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7770 -4.4785 -1.4799 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8209 -1.7059 -1.8266 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7456 2.4965 -0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4651 3.7307 1.8163 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3051 0.9022 1.6906 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3047 -0.0064 0.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3873 -0.9023 1.8554 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8492 0.0440 1.8177 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4869 0.6041 -2.3506 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0025 2.4474 -3.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8389 2.8326 -1.9951 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 20 1 0 3 4 1 0 4 5 1 0 4 19 1 0 5 6 1 0 5 30 1 0 6 7 1 0 7 8 1 0 7 18 1 0 8 9 1 0 8 17 1 0 9 10 1 0 9 31 1 0 10 11 1 0 11 12 1 0 11 17 1 0 12 13 1 0 12 32 1 0 13 14 1 0 13 33 1 0 14 15 1 0 14 16 1 0 16 17 1 0 16 34 1 0 18 19 1 0 18 35 1 0 19 20 1 0 20 21 1 0 21 22 1 0 21 36 1 0 21 37 1 0 22 23 1 0 22 28 1 0 23 24 1 0 23 25 1 0 25 26 1 0 25 38 1 0 26 27 1 0 26 39 1 0 27 28 1 0 27 40 1 0 28 29 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 40 44 0 0 0 M V30 BEGIN ATOM M V30 1 O -3.647154 -3.204738 0.941174 0 VAL=1 M V30 2 C -2.548264 -3.041924 0.460901 0 VAL=3 M V30 3 N -1.648839 -3.853717 -0.119614 0 VAL=2 M V30 4 C -0.531084 -3.156678 -0.342716 0 VAL=3 M V30 5 C 0.651879 -3.536293 -0.968622 0 VAL=3 M V30 6 N 1.661775 -2.671792 -1.008737 0 VAL=2 M V30 7 C 1.557047 -1.500969 -0.380037 0 VAL=3 M V30 8 N 2.684641 -0.656768 -0.333829 0 M V30 9 C 3.827925 -0.886507 -1.083263 0 VAL=3 M V30 10 N 4.754442 0.033931 -0.987836 0 VAL=2 M V30 11 C 4.247516 0.944174 -0.058587 0 VAL=3 M V30 12 C 4.827584 2.090242 0.426854 0 VAL=3 M V30 13 C 4.110869 2.823369 1.377817 0 VAL=3 M V30 14 C 2.880881 2.404735 1.863592 0 VAL=3 M V30 15 F 2.236244 3.194301 2.667748 0 M V30 16 C 2.251671 1.250104 1.359801 0 VAL=3 M V30 17 C 2.972601 0.491809 0.415473 0 VAL=3 M V30 18 N 0.403640 -0.998870 0.203624 0 M V30 19 C -0.667009 -1.835005 0.178418 0 VAL=3 M V30 20 N -1.905893 -1.660256 0.611658 0 M V30 21 C -2.554405 -0.532317 1.176197 0 M V30 22 C -3.040540 0.317064 0.042986 0 VAL=3 M V30 23 C -4.262395 0.138875 -0.637078 0 VAL=3 M V30 24 F -5.103770 -0.726376 -0.063144 0 M V30 25 C -4.539681 0.821186 -1.835066 0 VAL=3 M V30 26 C -3.678156 1.803818 -2.281160 0 VAL=3 M V30 27 C -2.495111 2.056575 -1.606813 0 VAL=3 M V30 28 C -2.178455 1.251636 -0.513328 0 VAL=3 M V30 29 F -0.999826 1.494755 0.121029 0 M V30 30 H 0.776991 -4.478512 -1.479867 0 M V30 31 H 3.820875 -1.705927 -1.826561 0 M V30 32 H 5.745642 2.496490 -0.006964 0 M V30 33 H 4.465115 3.730663 1.816287 0 M V30 34 H 1.305061 0.902210 1.690590 0 M V30 35 H 0.304665 -0.006373 0.310893 0 M V30 36 H -3.387311 -0.902304 1.855386 0 M V30 37 H -1.849191 0.043991 1.817747 0 M V30 38 H -5.486891 0.604110 -2.350639 0 M V30 39 H -4.002483 2.447368 -3.137626 0 M V30 40 H -1.838857 2.832553 -1.995056 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 20 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 19 M V30 7 1 5 6 M V30 8 1 5 30 M V30 9 1 6 7 M V30 10 1 7 8 M V30 11 1 7 18 M V30 12 1 8 9 M V30 13 1 8 17 M V30 14 1 9 10 M V30 15 1 9 31 M V30 16 1 10 11 M V30 17 1 11 12 M V30 18 1 11 17 M V30 19 1 12 13 M V30 20 1 12 32 M V30 21 1 13 14 M V30 22 1 13 33 M V30 23 1 14 15 M V30 24 1 14 16 M V30 25 1 16 17 M V30 26 1 16 34 M V30 27 1 18 19 M V30 28 1 18 35 M V30 29 1 19 20 M V30 30 1 20 21 M V30 31 1 21 22 M V30 32 1 21 36 M V30 33 1 21 37 M V30 34 1 22 23 M V30 35 1 22 28 M V30 36 1 23 24 M V30 37 1 23 25 M V30 38 1 25 26 M V30 39 1 25 38 M V30 40 1 26 27 M V30 41 1 26 39 M V30 42 1 27 28 M V30 43 1 27 40 M V30 44 1 28 29 M V30 END BOND M V30 END CTAB M END [\V3000]

7d05003c07cc7c33e9934e22324652f942cff855db8167e1f6d5a2f5c3267345

[H].[H].[H].[H].[H]NC(O)C([H])(NC(O)C([H])(NC(O)C([H])([H])S)C([H])(CC([H])([H])[H])C([H])[H])C([H])([H])C1C([H])CC([H])C([H])C1[H]

[XYZ] 45 H21 C17 S1 N3 O3 C -2.483 -1.317 3.329 C -2.702 -0.069 2.343 C -2.590 -0.552 0.880 C -3.995 -0.990 0.279 C -1.933 0.523 -0.139 N -1.827 -0.021 -1.476 C -2.523 0.416 -2.538 O -2.286 -0.000 -3.673 C -3.586 1.538 -2.311 S -4.793 2.085 -3.631 C -0.635 1.215 0.531 O -0.913 2.337 1.074 N 0.524 0.610 0.574 C 0.892 -0.703 0.021 C 2.116 -0.607 -0.993 C 3.484 -0.203 -0.555 C 3.633 1.066 0.218 C 4.905 1.825 0.399 C 5.983 1.019 -0.107 C 5.888 -0.392 -0.791 C 4.598 -1.011 -1.026 C 1.206 -1.969 0.981 N 0.031 -2.341 1.776 O 2.529 -2.554 0.860 H -3.121 -2.210 3.127 H -2.589 -0.996 4.387 H -1.454 -1.696 3.355 H -1.786 0.656 2.590 H -3.694 0.546 2.687 H -1.854 -1.399 0.910 H -3.937 -0.946 -0.845 H -4.742 -0.216 0.646 H -4.216 -2.145 0.510 H -2.612 1.377 -0.190 H -3.007 2.362 -1.869 H -4.296 1.156 -1.513 H 0.122 -1.022 -0.648 H 2.018 -1.598 -1.519 H 1.858 0.258 -1.711 H 2.680 1.408 0.661 H 5.055 2.926 0.954 H 6.979 1.636 0.032 H 6.837 -0.771 -1.228 H 4.549 -1.960 -1.662 H 0.310 -3.230 2.277[\XYZ]

[V2000] ChemNLP 3D 45 41 0 0 0 0 0 0 0 0999 V2000 -2.4832 -1.3167 3.3292 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7015 -0.0687 2.3427 C 0 0 0 0 0 2 0 0 0 0 0 0 -2.5896 -0.5519 0.8803 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9955 -0.9904 0.2787 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.9328 0.5232 -0.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8272 -0.0208 -1.4758 N 0 0 0 0 0 2 0 0 0 0 0 0 -2.5226 0.4163 -2.5379 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.2859 -0.0002 -3.6731 O 0 0 0 0 0 1 0 0 0 0 0 0 -3.5862 1.5383 -2.3112 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7926 2.0846 -3.6311 S 0 0 0 0 0 1 0 0 0 0 0 0 -0.6348 1.2155 0.5312 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.9129 2.3372 1.0743 O 0 0 0 0 0 1 0 0 0 0 0 0 0.5238 0.6100 0.5740 N 0 0 0 0 0 2 0 0 0 0 0 0 0.8925 -0.7028 0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1158 -0.6071 -0.9929 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4838 -0.2034 -0.5550 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6333 1.0659 0.2181 C 0 0 0 0 0 3 0 0 0 0 0 0 4.9053 1.8254 0.3994 C 0 0 0 0 0 2 0 0 0 0 0 0 5.9833 1.0195 -0.1068 C 0 0 0 0 0 3 0 0 0 0 0 0 5.8876 -0.3920 -0.7907 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5975 -1.0115 -1.0256 C 0 0 0 0 0 3 0 0 0 0 0 0 1.2064 -1.9694 0.9807 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0309 -2.3414 1.7763 N 0 0 0 0 0 2 0 0 0 0 0 0 2.5290 -2.5536 0.8604 O 0 0 0 0 0 1 0 0 0 0 0 0 -3.1207 -2.2104 3.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5894 -0.9964 4.3868 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4541 -1.6958 3.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.6563 2.5898 H 0 0 0 0 0 15 0 0 0 0 0 0 -3.6938 0.5459 2.6867 H 0 0 0 0 0 15 0 0 0 0 0 0 -1.8537 -1.3987 0.9103 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9367 -0.9455 -0.8447 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7420 -0.2162 0.6461 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2165 -2.1446 0.5103 H 0 0 0 0 0 15 0 0 0 0 0 0 -2.6119 1.3770 -0.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0073 2.3622 -1.8687 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2959 1.1563 -1.5126 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1225 -1.0218 -0.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0178 -1.5979 -1.5187 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8584 0.2580 -1.7112 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6796 1.4082 0.6613 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0546 2.9255 0.9538 H 0 0 0 0 0 15 0 0 0 0 0 0 6.9792 1.6357 0.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8373 -0.7713 -1.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5485 -1.9596 -1.6623 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3098 -3.2303 2.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 25 1 0 1 26 1 0 1 27 1 0 2 3 1 0 3 4 1 0 3 5 1 0 3 30 1 0 4 31 1 0 4 32 1 0 5 6 1 0 5 11 1 0 5 34 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 9 35 1 0 9 36 1 0 11 12 1 0 11 13 1 0 13 14 1 0 14 15 1 0 14 22 1 0 14 37 1 0 15 16 1 0 15 38 1 0 15 39 1 0 16 17 1 0 16 21 1 0 17 18 1 0 17 40 1 0 18 19 1 0 19 20 1 0 19 42 1 0 20 21 1 0 20 43 1 0 21 44 1 0 22 23 1 0 22 24 1 0 23 45 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 45 41 0 0 0 M V30 BEGIN ATOM M V30 1 C -2.483175 -1.316726 3.329210 0 M V30 2 C -2.701549 -0.068676 2.342729 0 VAL=2 M V30 3 C -2.589610 -0.551916 0.880279 0 M V30 4 C -3.995456 -0.990396 0.278674 0 VAL=3 M V30 5 C -1.932786 0.523198 -0.138831 0 M V30 6 N -1.827186 -0.020769 -1.475785 0 VAL=2 M V30 7 C -2.522570 0.416266 -2.537875 0 VAL=3 M V30 8 O -2.285938 -0.000206 -3.673101 0 VAL=1 M V30 9 C -3.586173 1.538262 -2.311231 0 M V30 10 S -4.792585 2.084553 -3.631071 0 VAL=1 M V30 11 C -0.634837 1.215484 0.531155 0 VAL=3 M V30 12 O -0.912876 2.337189 1.074284 0 VAL=1 M V30 13 N 0.523786 0.610034 0.573997 0 VAL=2 M V30 14 C 0.892484 -0.702830 0.021305 0 M V30 15 C 2.115769 -0.607115 -0.992931 0 M V30 16 C 3.483809 -0.203403 -0.555000 0 VAL=3 M V30 17 C 3.633347 1.065852 0.218064 0 VAL=3 M V30 18 C 4.905301 1.825399 0.399401 0 VAL=2 M V30 19 C 5.983274 1.019493 -0.106752 0 VAL=3 M V30 20 C 5.887633 -0.392024 -0.790671 0 VAL=3 M V30 21 C 4.597502 -1.011461 -1.025630 0 VAL=3 M V30 22 C 1.206398 -1.969359 0.980716 0 VAL=3 M V30 23 N 0.030855 -2.341359 1.776253 0 VAL=2 M V30 24 O 2.528991 -2.553606 0.860379 0 VAL=1 M V30 25 H -3.120730 -2.210450 3.127140 0 M V30 26 H -2.589439 -0.996438 4.386766 0 M V30 27 H -1.454124 -1.695794 3.355255 0 M V30 28 H -1.786164 0.656268 2.589765 0 VAL=-1 M V30 29 H -3.693805 0.545901 2.686726 0 VAL=-1 M V30 30 H -1.853728 -1.398656 0.910265 0 M V30 31 H -3.936678 -0.945502 -0.844733 0 M V30 32 H -4.742032 -0.216201 0.646114 0 M V30 33 H -4.216480 -2.144586 0.510319 0 VAL=-1 M V30 34 H -2.611942 1.376967 -0.189778 0 M V30 35 H -3.007317 2.362245 -1.868732 0 M V30 36 H -4.295930 1.156316 -1.512600 0 M V30 37 H 0.122473 -1.021790 -0.648306 0 M V30 38 H 2.017798 -1.597918 -1.518690 0 M V30 39 H 1.858450 0.257973 -1.711183 0 M V30 40 H 2.679591 1.408207 0.661281 0 M V30 41 H 5.054555 2.925544 0.953760 0 VAL=-1 M V30 42 H 6.979154 1.635662 0.032230 0 M V30 43 H 6.837262 -0.771329 -1.228410 0 M V30 44 H 4.548524 -1.959550 -1.662276 0 M V30 45 H 0.309763 -3.230257 2.276562 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 25 M V30 3 1 1 26 M V30 4 1 1 27 M V30 5 1 2 3 M V30 6 1 3 4 M V30 7 1 3 5 M V30 8 1 3 30 M V30 9 1 4 31 M V30 10 1 4 32 M V30 11 1 5 6 M V30 12 1 5 11 M V30 13 1 5 34 M V30 14 1 6 7 M V30 15 1 7 8 M V30 16 1 7 9 M V30 17 1 9 10 M V30 18 1 9 35 M V30 19 1 9 36 M V30 20 1 11 12 M V30 21 1 11 13 M V30 22 1 13 14 M V30 23 1 14 15 M V30 24 1 14 22 M V30 25 1 14 37 M V30 26 1 15 16 M V30 27 1 15 38 M V30 28 1 15 39 M V30 29 1 16 17 M V30 30 1 16 21 M V30 31 1 17 18 M V30 32 1 17 40 M V30 33 1 18 19 M V30 34 1 19 20 M V30 35 1 19 42 M V30 36 1 20 21 M V30 37 1 20 43 M V30 38 1 21 44 M V30 39 1 22 23 M V30 40 1 22 24 M V30 41 1 23 45 M V30 END BOND M V30 END CTAB M END [\V3000]

788ef38b2811d5049e807e86cc89c4ee2c0030dfc5ba4f497f50268e4e17b099

[H]C1C([H])C([H])C2C(NN([H])C(O)C3C([H])C(N(O)O)C([H])C([H])C3O)C(O)NC2C1[H]

[XYZ] 32 H8 C15 N4 O5 O 1.114 2.068 1.387 C 2.106 1.443 1.015 N 3.405 1.780 1.197 C 4.181 0.844 0.599 C 5.582 0.801 0.550 C 6.197 -0.250 -0.121 C 5.456 -1.257 -0.743 C 4.058 -1.228 -0.702 C 3.430 -0.190 -0.041 C 2.044 0.141 0.207 N 1.048 -0.546 -0.239 N -0.203 -0.135 0.121 C -1.258 -0.713 -0.519 O -1.119 -1.522 -1.428 C -2.615 -0.268 -0.081 C -3.638 -0.440 -0.985 C -4.964 -0.076 -0.684 N -5.987 -0.243 -1.617 O -7.137 0.080 -1.306 O -5.726 -0.707 -2.726 C -5.254 0.466 0.593 C -4.265 0.621 1.511 C -2.879 0.258 1.254 O -2.015 0.373 2.131 H 6.177 1.573 1.028 H 7.284 -0.292 -0.165 H 5.969 -2.064 -1.260 H 3.481 -2.011 -1.186 H -0.287 0.576 0.846 H -3.420 -0.861 -1.962 H -6.279 0.748 0.815 H -4.482 1.029 2.493[\XYZ]

[V2000] ChemNLP 3D 32 34 0 0 0 0 0 0 0 0999 V2000 1.1135 2.0678 1.3873 O 0 0 0 0 0 1 0 0 0 0 0 0 2.1056 1.4428 1.0145 C 0 0 0 0 0 3 0 0 0 0 0 0 3.4049 1.7803 1.1971 N 0 0 0 0 0 2 0 0 0 0 0 0 4.1814 0.8436 0.5988 C 0 0 0 0 0 3 0 0 0 0 0 0 5.5818 0.8005 0.5503 C 0 0 0 0 0 3 0 0 0 0 0 0 6.1966 -0.2498 -0.1207 C 0 0 0 0 0 3 0 0 0 0 0 0 5.4558 -1.2568 -0.7427 C 0 0 0 0 0 3 0 0 0 0 0 0 4.0575 -1.2279 -0.7019 C 0 0 0 0 0 3 0 0 0 0 0 0 3.4297 -0.1902 -0.0411 C 0 0 0 0 0 3 0 0 0 0 0 0 2.0437 0.1411 0.2073 C 0 0 0 0 0 3 0 0 0 0 0 0 1.0481 -0.5465 -0.2389 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.2027 -0.1346 0.1214 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2581 -0.7126 -0.5186 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.1188 -1.5218 -1.4277 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.6151 -0.2680 -0.0810 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.6378 -0.4398 -0.9850 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.9637 -0.0756 -0.6839 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.9873 -0.2427 -1.6174 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1374 0.0804 -1.3060 O 0 0 0 0 0 1 0 0 0 0 0 0 -5.7265 -0.7069 -2.7258 O 0 0 0 0 0 1 0 0 0 0 0 0 -5.2542 0.4665 0.5929 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.2650 0.6209 1.5112 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.8791 0.2579 1.2541 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.0151 0.3733 2.1310 O 0 0 0 0 0 1 0 0 0 0 0 0 6.1770 1.5733 1.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2841 -0.2921 -0.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9687 -2.0637 -1.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4806 -2.0112 -1.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2871 0.5759 0.8462 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4204 -0.8614 -1.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2789 0.7483 0.8151 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4819 1.0291 2.4932 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 1 0 4 9 1 0 5 6 1 0 5 25 1 0 6 7 1 0 6 26 1 0 7 8 1 0 7 27 1 0 8 9 1 0 8 28 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 29 1 0 13 14 1 0 13 15 1 0 15 16 1 0 15 23 1 0 16 17 1 0 16 30 1 0 17 18 1 0 17 21 1 0 18 19 1 0 18 20 1 0 21 22 1 0 21 31 1 0 22 23 1 0 22 32 1 0 23 24 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 32 34 0 0 0 M V30 BEGIN ATOM M V30 1 O 1.113535 2.067751 1.387299 0 VAL=1 M V30 2 C 2.105592 1.442793 1.014535 0 VAL=3 M V30 3 N 3.404902 1.780298 1.197068 0 VAL=2 M V30 4 C 4.181447 0.843629 0.598811 0 VAL=3 M V30 5 C 5.581820 0.800523 0.550270 0 VAL=3 M V30 6 C 6.196580 -0.249835 -0.120726 0 VAL=3 M V30 7 C 5.455757 -1.256773 -0.742665 0 VAL=3 M V30 8 C 4.057539 -1.227857 -0.701939 0 VAL=3 M V30 9 C 3.429659 -0.190215 -0.041095 0 VAL=3 M V30 10 C 2.043701 0.141058 0.207347 0 VAL=3 M V30 11 N 1.048058 -0.546477 -0.238921 0 VAL=2 M V30 12 N -0.202667 -0.134578 0.121362 0 M V30 13 C -1.258127 -0.712649 -0.518612 0 VAL=3 M V30 14 O -1.118843 -1.521752 -1.427726 0 VAL=1 M V30 15 C -2.615073 -0.268002 -0.080959 0 VAL=3 M V30 16 C -3.637842 -0.439800 -0.985035 0 VAL=3 M V30 17 C -4.963721 -0.075625 -0.683919 0 VAL=3 M V30 18 N -5.987320 -0.242665 -1.617427 0 M V30 19 O -7.137388 0.080373 -1.305965 0 VAL=1 M V30 20 O -5.726474 -0.706922 -2.725764 0 VAL=1 M V30 21 C -5.254166 0.466491 0.592895 0 VAL=3 M V30 22 C -4.264958 0.620851 1.511218 0 VAL=3 M V30 23 C -2.879093 0.257862 1.254088 0 VAL=3 M V30 24 O -2.015111 0.373349 2.131040 0 VAL=1 M V30 25 H 6.177028 1.573320 1.027667 0 M V30 26 H 7.284131 -0.292147 -0.164552 0 M V30 27 H 5.968702 -2.063741 -1.259505 0 M V30 28 H 3.480605 -2.011183 -1.185858 0 M V30 29 H -0.287099 0.575891 0.846246 0 M V30 30 H -3.420440 -0.861393 -1.962113 0 M V30 31 H -6.278870 0.748287 0.815057 0 M V30 32 H -4.481864 1.029139 2.493172 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 10 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 9 M V30 7 1 5 6 M V30 8 1 5 25 M V30 9 1 6 7 M V30 10 1 6 26 M V30 11 1 7 8 M V30 12 1 7 27 M V30 13 1 8 9 M V30 14 1 8 28 M V30 15 1 9 10 M V30 16 1 10 11 M V30 17 1 11 12 M V30 18 1 12 13 M V30 19 1 12 29 M V30 20 1 13 14 M V30 21 1 13 15 M V30 22 1 15 16 M V30 23 1 15 23 M V30 24 1 16 17 M V30 25 1 16 30 M V30 26 1 17 18 M V30 27 1 17 21 M V30 28 1 18 19 M V30 29 1 18 20 M V30 30 1 21 22 M V30 31 1 21 31 M V30 32 1 22 23 M V30 33 1 22 32 M V30 34 1 23 24 M V30 END BOND M V30 END CTAB M END [\V3000]

99fa8a45643a397f81ab0667e442256a2d43cda76a7a35104db7248a6489e732

[H]C1C([H])C([H])C2C(NN([H])C(O)C3C([H])C(N(O)O)C([H])C([H])C3O)C(O)NC2C1[H]

[XYZ] 32 H8 C15 N4 O5 O 1.767 1.840 2.472 C 2.239 1.555 1.376 N 3.511 2.008 1.034 C 4.114 0.929 0.486 C 5.509 0.735 0.285 C 6.034 -0.332 -0.240 C 5.243 -1.321 -0.858 C 3.811 -1.188 -0.695 C 3.325 -0.170 0.057 C 1.870 0.321 0.239 N 1.011 -0.154 -0.488 N -0.352 0.146 -0.218 C -1.201 -0.862 -0.514 O -0.915 -1.901 -1.094 C -2.599 -0.507 -0.088 C -3.712 -0.681 -0.921 C -4.978 -0.082 -0.755 N -5.984 -0.208 -1.712 O -6.960 0.550 -1.630 O -5.885 -1.039 -2.606 C -5.194 0.550 0.484 C -4.314 0.319 1.452 C -2.899 0.138 1.196 O -2.060 0.581 1.986 H 6.080 1.627 0.381 H 7.098 -0.200 -0.380 H 5.787 -2.152 -1.178 H 3.128 -1.890 -1.038 H -0.451 0.906 0.597 H -3.576 -1.181 -1.910 H -6.145 1.040 0.678 H -4.503 0.639 2.435[\XYZ]

[V2000] ChemNLP 3D 32 34 0 0 0 0 0 0 0 0999 V2000 1.7666 1.8400 2.4721 O 0 0 0 0 0 1 0 0 0 0 0 0 2.2394 1.5554 1.3760 C 0 0 0 0 0 3 0 0 0 0 0 0 3.5110 2.0082 1.0341 N 0 0 0 0 0 2 0 0 0 0 0 0 4.1141 0.9287 0.4862 C 0 0 0 0 0 3 0 0 0 0 0 0 5.5093 0.7355 0.2847 C 0 0 0 0 0 3 0 0 0 0 0 0 6.0335 -0.3321 -0.2405 C 0 0 0 0 0 3 0 0 0 0 0 0 5.2434 -1.3213 -0.8580 C 0 0 0 0 0 3 0 0 0 0 0 0 3.8107 -1.1883 -0.6946 C 0 0 0 0 0 3 0 0 0 0 0 0 3.3249 -0.1696 0.0575 C 0 0 0 0 0 3 0 0 0 0 0 0 1.8695 0.3209 0.2391 C 0 0 0 0 0 3 0 0 0 0 0 0 1.0110 -0.1545 -0.4885 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.3517 0.1463 -0.2185 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2008 -0.8616 -0.5144 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.9147 -1.9012 -1.0943 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.5989 -0.5075 -0.0883 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.7117 -0.6809 -0.9214 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.9783 -0.0818 -0.7555 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.9841 -0.2080 -1.7116 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9598 0.5499 -1.6304 O 0 0 0 0 0 1 0 0 0 0 0 0 -5.8853 -1.0394 -2.6055 O 0 0 0 0 0 1 0 0 0 0 0 0 -5.1942 0.5500 0.4843 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.3137 0.3187 1.4518 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.8993 0.1380 1.1959 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.0602 0.5807 1.9863 O 0 0 0 0 0 1 0 0 0 0 0 0 6.0799 1.6272 0.3814 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0975 -0.2005 -0.3802 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7873 -2.1520 -1.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1275 -1.8896 -1.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4512 0.9056 0.5975 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5763 -1.1811 -1.9103 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1446 1.0396 0.6777 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5033 0.6389 2.4352 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 1 0 4 9 1 0 5 6 1 0 5 25 1 0 6 7 1 0 6 26 1 0 7 8 1 0 7 27 1 0 8 9 1 0 8 28 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 29 1 0 13 14 1 0 13 15 1 0 15 16 1 0 15 23 1 0 16 17 1 0 16 30 1 0 17 18 1 0 17 21 1 0 18 19 1 0 18 20 1 0 21 22 1 0 21 31 1 0 22 23 1 0 22 32 1 0 23 24 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 32 34 0 0 0 M V30 BEGIN ATOM M V30 1 O 1.766553 1.840005 2.472060 0 VAL=1 M V30 2 C 2.239445 1.555395 1.376040 0 VAL=3 M V30 3 N 3.510958 2.008193 1.034071 0 VAL=2 M V30 4 C 4.114116 0.928717 0.486220 0 VAL=3 M V30 5 C 5.509347 0.735474 0.284651 0 VAL=3 M V30 6 C 6.033500 -0.332112 -0.240467 0 VAL=3 M V30 7 C 5.243421 -1.321329 -0.858013 0 VAL=3 M V30 8 C 3.810720 -1.188308 -0.694567 0 VAL=3 M V30 9 C 3.324881 -0.169633 0.057454 0 VAL=3 M V30 10 C 1.869516 0.320888 0.239130 0 VAL=3 M V30 11 N 1.010996 -0.154474 -0.488454 0 VAL=2 M V30 12 N -0.351717 0.146348 -0.218482 0 M V30 13 C -1.200822 -0.861640 -0.514379 0 VAL=3 M V30 14 O -0.914679 -1.901203 -1.094270 0 VAL=1 M V30 15 C -2.598872 -0.507499 -0.088272 0 VAL=3 M V30 16 C -3.711711 -0.680925 -0.921357 0 VAL=3 M V30 17 C -4.978302 -0.081841 -0.755451 0 VAL=3 M V30 18 N -5.984123 -0.208010 -1.711558 0 M V30 19 O -6.959817 0.549928 -1.630429 0 VAL=1 M V30 20 O -5.885326 -1.039355 -2.605539 0 VAL=1 M V30 21 C -5.194185 0.549973 0.484332 0 VAL=3 M V30 22 C -4.313659 0.318716 1.451839 0 VAL=3 M V30 23 C -2.899263 0.138042 1.195917 0 VAL=3 M V30 24 O -2.060247 0.580716 1.986288 0 VAL=1 M V30 25 H 6.079865 1.627189 0.381382 0 M V30 26 H 7.097537 -0.200452 -0.380183 0 M V30 27 H 5.787266 -2.151984 -1.178207 0 M V30 28 H 3.127517 -1.889623 -1.037703 0 M V30 29 H -0.451186 0.905555 0.597483 0 M V30 30 H -3.576346 -1.181122 -1.910302 0 M V30 31 H -6.144568 1.039638 0.677699 0 M V30 32 H -4.503256 0.638865 2.435212 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 10 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 9 M V30 7 1 5 6 M V30 8 1 5 25 M V30 9 1 6 7 M V30 10 1 6 26 M V30 11 1 7 8 M V30 12 1 7 27 M V30 13 1 8 9 M V30 14 1 8 28 M V30 15 1 9 10 M V30 16 1 10 11 M V30 17 1 11 12 M V30 18 1 12 13 M V30 19 1 12 29 M V30 20 1 13 14 M V30 21 1 13 15 M V30 22 1 15 16 M V30 23 1 15 23 M V30 24 1 16 17 M V30 25 1 16 30 M V30 26 1 17 18 M V30 27 1 17 21 M V30 28 1 18 19 M V30 29 1 18 20 M V30 30 1 21 22 M V30 31 1 21 31 M V30 32 1 22 23 M V30 33 1 22 32 M V30 34 1 23 24 M V30 END BOND M V30 END CTAB M END [\V3000]

8bfc3773b8801d15b080a60eac99c5ce380475bdd3943c4881665e20fd965fe0

[H]C1C([H])C([H])C2C(NN([H])C(O)C3C([H])C(N(O)O)C([H])C([H])C3O)C(O)NC2C1[H]

[XYZ] 32 H8 C15 N4 O5 O 1.153 2.222 1.216 C 2.095 1.634 0.688 N 3.439 2.090 0.626 C 4.149 0.991 0.438 C 5.535 0.829 0.405 C 6.083 -0.381 -0.018 C 5.270 -1.421 -0.542 C 3.877 -1.355 -0.472 C 3.349 -0.254 0.139 C 1.996 0.182 0.180 N 1.018 -0.564 -0.052 N -0.152 0.038 0.057 C -1.186 -0.747 -0.359 O -1.060 -1.770 -1.013 C -2.659 -0.380 -0.018 C -3.542 -0.277 -1.015 C -4.901 -0.277 -0.711 N -5.913 -0.072 -1.712 O -7.034 -0.489 -1.424 O -5.677 0.544 -2.765 C -5.243 0.146 0.596 C -4.290 0.329 1.526 C -2.887 -0.018 1.376 O -1.942 0.140 2.188 H 6.191 1.660 0.815 H 7.133 -0.596 0.035 H 5.633 -2.426 -0.713 H 3.152 -2.156 -0.741 H -0.226 0.517 0.953 H -3.258 -0.208 -2.024 H -6.263 0.324 0.794 H -4.499 0.841 2.484[\XYZ]

[V2000] ChemNLP 3D 32 34 0 0 0 0 0 0 0 0999 V2000 1.1528 2.2217 1.2157 O 0 0 0 0 0 1 0 0 0 0 0 0 2.0953 1.6343 0.6877 C 0 0 0 0 0 3 0 0 0 0 0 0 3.4389 2.0898 0.6263 N 0 0 0 0 0 2 0 0 0 0 0 0 4.1492 0.9905 0.4375 C 0 0 0 0 0 3 0 0 0 0 0 0 5.5348 0.8295 0.4055 C 0 0 0 0 0 3 0 0 0 0 0 0 6.0827 -0.3807 -0.0183 C 0 0 0 0 0 3 0 0 0 0 0 0 5.2698 -1.4208 -0.5420 C 0 0 0 0 0 3 0 0 0 0 0 0 3.8767 -1.3553 -0.4719 C 0 0 0 0 0 3 0 0 0 0 0 0 3.3493 -0.2538 0.1393 C 0 0 0 0 0 3 0 0 0 0 0 0 1.9963 0.1824 0.1796 C 0 0 0 0 0 3 0 0 0 0 0 0 1.0176 -0.5642 -0.0517 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.1518 0.0379 0.0573 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1860 -0.7473 -0.3586 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.0602 -1.7700 -1.0125 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.6592 -0.3803 -0.0183 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.5419 -0.2769 -1.0151 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.9007 -0.2770 -0.7110 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.9129 -0.0721 -1.7124 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0342 -0.4886 -1.4236 O 0 0 0 0 0 1 0 0 0 0 0 0 -5.6774 0.5440 -2.7653 O 0 0 0 0 0 1 0 0 0 0 0 0 -5.2430 0.1464 0.5956 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.2902 0.3294 1.5264 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.8866 -0.0182 1.3759 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.9418 0.1402 2.1883 O 0 0 0 0 0 1 0 0 0 0 0 0 6.1906 1.6603 0.8146 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1329 -0.5965 0.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6332 -2.4261 -0.7131 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1523 -2.1558 -0.7406 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2257 0.5172 0.9528 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2579 -0.2077 -2.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2627 0.3240 0.7937 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4995 0.8411 2.4837 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 1 0 4 9 1 0 5 6 1 0 5 25 1 0 6 7 1 0 6 26 1 0 7 8 1 0 7 27 1 0 8 9 1 0 8 28 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 29 1 0 13 14 1 0 13 15 1 0 15 16 1 0 15 23 1 0 16 17 1 0 16 30 1 0 17 18 1 0 17 21 1 0 18 19 1 0 18 20 1 0 21 22 1 0 21 31 1 0 22 23 1 0 22 32 1 0 23 24 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 32 34 0 0 0 M V30 BEGIN ATOM M V30 1 O 1.152768 2.221671 1.215744 0 VAL=1 M V30 2 C 2.095342 1.634254 0.687742 0 VAL=3 M V30 3 N 3.438915 2.089811 0.626261 0 VAL=2 M V30 4 C 4.149190 0.990506 0.437544 0 VAL=3 M V30 5 C 5.534813 0.829475 0.405490 0 VAL=3 M V30 6 C 6.082670 -0.380686 -0.018266 0 VAL=3 M V30 7 C 5.269753 -1.420800 -0.542046 0 VAL=3 M V30 8 C 3.876720 -1.355273 -0.471884 0 VAL=3 M V30 9 C 3.349299 -0.253772 0.139291 0 VAL=3 M V30 10 C 1.996280 0.182375 0.179611 0 VAL=3 M V30 11 N 1.017649 -0.564214 -0.051743 0 VAL=2 M V30 12 N -0.151813 0.037877 0.057318 0 M V30 13 C -1.185965 -0.747288 -0.358573 0 VAL=3 M V30 14 O -1.060208 -1.770003 -1.012523 0 VAL=1 M V30 15 C -2.659217 -0.380286 -0.018309 0 VAL=3 M V30 16 C -3.541881 -0.276940 -1.015124 0 VAL=3 M V30 17 C -4.900685 -0.276986 -0.710967 0 VAL=3 M V30 18 N -5.912872 -0.072057 -1.712363 0 M V30 19 O -7.034181 -0.488590 -1.423630 0 VAL=1 M V30 20 O -5.677414 0.543961 -2.765317 0 VAL=1 M V30 21 C -5.243044 0.146403 0.595567 0 VAL=3 M V30 22 C -4.290159 0.329392 1.526351 0 VAL=3 M V30 23 C -2.886626 -0.018156 1.375856 0 VAL=3 M V30 24 O -1.941787 0.140187 2.188321 0 VAL=1 M V30 25 H 6.190592 1.660255 0.814597 0 M V30 26 H 7.132891 -0.596492 0.035186 0 M V30 27 H 5.633242 -2.426057 -0.713142 0 M V30 28 H 3.152306 -2.155849 -0.740591 0 M V30 29 H -0.225676 0.517230 0.952763 0 M V30 30 H -3.257908 -0.207717 -2.023715 0 M V30 31 H -6.262705 0.323999 0.793665 0 M V30 32 H -4.499465 0.841124 2.483690 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 10 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 9 M V30 7 1 5 6 M V30 8 1 5 25 M V30 9 1 6 7 M V30 10 1 6 26 M V30 11 1 7 8 M V30 12 1 7 27 M V30 13 1 8 9 M V30 14 1 8 28 M V30 15 1 9 10 M V30 16 1 10 11 M V30 17 1 11 12 M V30 18 1 12 13 M V30 19 1 12 29 M V30 20 1 13 14 M V30 21 1 13 15 M V30 22 1 15 16 M V30 23 1 15 23 M V30 24 1 16 17 M V30 25 1 16 30 M V30 26 1 17 18 M V30 27 1 17 21 M V30 28 1 18 19 M V30 29 1 18 20 M V30 30 1 21 22 M V30 31 1 21 31 M V30 32 1 22 23 M V30 33 1 22 32 M V30 34 1 23 24 M V30 END BOND M V30 END CTAB M END [\V3000]

6ae7f7903b020769271319666de50dce335202a61e0a5a16389fc9983ce67fe8

[H]C1C([H])C([H])C2C(NN([H])C(O)C3C([H])C(N(O)O)C([H])C([H])C3O)C(O)NC2C1[H]

[XYZ] 32 H8 C15 N4 O5 O 1.222 2.080 1.415 C 2.209 1.436 1.134 N 3.516 1.678 1.260 C 4.266 0.677 0.775 C 5.654 0.421 0.918 C 6.261 -0.619 0.142 C 5.464 -1.281 -0.754 C 4.026 -1.288 -0.722 C 3.422 -0.307 0.077 C 1.986 0.050 0.306 N 1.047 -0.522 -0.364 N -0.175 0.069 -0.101 C -1.277 -0.115 -0.953 O -1.195 -0.167 -2.180 C -2.583 -0.050 -0.282 C -3.745 -0.240 -1.037 C -5.028 -0.203 -0.558 N -6.086 -0.738 -1.348 O -7.240 -0.281 -1.267 O -5.830 -1.515 -2.246 C -5.298 0.511 0.672 C -4.213 0.801 1.514 C -2.819 0.429 1.094 O -1.991 0.509 1.940 H 6.296 0.861 1.691 H 7.353 -0.761 0.203 H 6.119 -2.035 -1.227 H 3.502 -2.100 -1.361 H -0.368 0.333 0.844 H -3.678 -0.653 -2.035 H -6.345 0.575 1.005 H -4.352 1.494 2.393[\XYZ]

[V2000] ChemNLP 3D 32 34 0 0 0 0 0 0 0 0999 V2000 1.2221 2.0803 1.4150 O 0 0 0 0 0 1 0 0 0 0 0 0 2.2092 1.4364 1.1343 C 0 0 0 0 0 3 0 0 0 0 0 0 3.5164 1.6777 1.2598 N 0 0 0 0 0 2 0 0 0 0 0 0 4.2661 0.6769 0.7745 C 0 0 0 0 0 3 0 0 0 0 0 0 5.6537 0.4208 0.9178 C 0 0 0 0 0 3 0 0 0 0 0 0 6.2610 -0.6188 0.1420 C 0 0 0 0 0 3 0 0 0 0 0 0 5.4637 -1.2814 -0.7536 C 0 0 0 0 0 3 0 0 0 0 0 0 4.0257 -1.2878 -0.7221 C 0 0 0 0 0 3 0 0 0 0 0 0 3.4224 -0.3069 0.0768 C 0 0 0 0 0 3 0 0 0 0 0 0 1.9864 0.0500 0.3057 C 0 0 0 0 0 3 0 0 0 0 0 0 1.0469 -0.5215 -0.3643 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.1747 0.0694 -0.1008 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2772 -0.1149 -0.9532 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.1945 -0.1675 -2.1802 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.5825 -0.0503 -0.2823 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.7449 -0.2405 -1.0370 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.0284 -0.2030 -0.5579 C 0 0 0 0 0 3 0 0 0 0 0 0 -6.0860 -0.7377 -1.3477 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2403 -0.2812 -1.2670 O 0 0 0 0 0 1 0 0 0 0 0 0 -5.8299 -1.5146 -2.2458 O 0 0 0 0 0 1 0 0 0 0 0 0 -5.2983 0.5106 0.6715 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.2125 0.8009 1.5144 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.8194 0.4294 1.0936 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.9913 0.5087 1.9398 O 0 0 0 0 0 1 0 0 0 0 0 0 6.2958 0.8612 1.6912 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3533 -0.7607 0.2035 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1185 -2.0351 -1.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5020 -2.1003 -1.3605 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3676 0.3335 0.8444 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6779 -0.6526 -2.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3453 0.5748 1.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3520 1.4940 2.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 1 0 4 9 1 0 5 6 1 0 5 25 1 0 6 7 1 0 6 26 1 0 7 8 1 0 7 27 1 0 8 9 1 0 8 28 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 29 1 0 13 14 1 0 13 15 1 0 15 16 1 0 15 23 1 0 16 17 1 0 16 30 1 0 17 18 1 0 17 21 1 0 18 19 1 0 18 20 1 0 21 22 1 0 21 31 1 0 22 23 1 0 22 32 1 0 23 24 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 32 34 0 0 0 M V30 BEGIN ATOM M V30 1 O 1.222109 2.080344 1.415045 0 VAL=1 M V30 2 C 2.209233 1.436430 1.134335 0 VAL=3 M V30 3 N 3.516388 1.677656 1.259797 0 VAL=2 M V30 4 C 4.266106 0.676948 0.774506 0 VAL=3 M V30 5 C 5.653687 0.420821 0.917757 0 VAL=3 M V30 6 C 6.261010 -0.618796 0.141990 0 VAL=3 M V30 7 C 5.463725 -1.281390 -0.753574 0 VAL=3 M V30 8 C 4.025749 -1.287821 -0.722093 0 VAL=3 M V30 9 C 3.422423 -0.306877 0.076800 0 VAL=3 M V30 10 C 1.986379 0.049956 0.305736 0 VAL=3 M V30 11 N 1.046894 -0.521537 -0.364260 0 VAL=2 M V30 12 N -0.174721 0.069403 -0.100808 0 M V30 13 C -1.277240 -0.114931 -0.953239 0 VAL=3 M V30 14 O -1.194541 -0.167468 -2.180164 0 VAL=1 M V30 15 C -2.582501 -0.050306 -0.282275 0 VAL=3 M V30 16 C -3.744927 -0.240456 -1.037009 0 VAL=3 M V30 17 C -5.028400 -0.203041 -0.557875 0 VAL=3 M V30 18 N -6.086032 -0.737723 -1.347652 0 M V30 19 O -7.240276 -0.281183 -1.266959 0 VAL=1 M V30 20 O -5.829876 -1.514577 -2.245750 0 VAL=1 M V30 21 C -5.298264 0.510619 0.671507 0 VAL=3 M V30 22 C -4.212505 0.800867 1.514395 0 VAL=3 M V30 23 C -2.819353 0.429396 1.093614 0 VAL=3 M V30 24 O -1.991272 0.508712 1.939798 0 VAL=1 M V30 25 H 6.295837 0.861183 1.691224 0 M V30 26 H 7.353314 -0.760711 0.203478 0 M V30 27 H 6.118528 -2.035146 -1.227442 0 M V30 28 H 3.502024 -2.100322 -1.360522 0 M V30 29 H -0.367573 0.333455 0.844445 0 M V30 30 H -3.677938 -0.652567 -2.034892 0 M V30 31 H -6.345278 0.574780 1.005163 0 M V30 32 H -4.351956 1.493981 2.392710 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 10 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 9 M V30 7 1 5 6 M V30 8 1 5 25 M V30 9 1 6 7 M V30 10 1 6 26 M V30 11 1 7 8 M V30 12 1 7 27 M V30 13 1 8 9 M V30 14 1 8 28 M V30 15 1 9 10 M V30 16 1 10 11 M V30 17 1 11 12 M V30 18 1 12 13 M V30 19 1 12 29 M V30 20 1 13 14 M V30 21 1 13 15 M V30 22 1 15 16 M V30 23 1 15 23 M V30 24 1 16 17 M V30 25 1 16 30 M V30 26 1 17 18 M V30 27 1 17 21 M V30 28 1 18 19 M V30 29 1 18 20 M V30 30 1 21 22 M V30 31 1 21 31 M V30 32 1 22 23 M V30 33 1 22 32 M V30 34 1 23 24 M V30 END BOND M V30 END CTAB M END [\V3000]

e4b885f606006387d1352483d378e8f97adb8ced43e886fce87306b0dd3b22df

[H]C1C([H])C([H])C2C(NN([H])C(O)C3C([H])C(N(O)O)C([H])C([H])C3O)C(O)NC2C1[H]

[XYZ] 32 H8 C15 N4 O5 O 1.148 2.092 1.400 C 2.117 1.464 0.995 N 3.421 1.814 1.120 C 4.172 0.848 0.574 C 5.575 0.847 0.474 C 6.194 -0.229 -0.138 C 5.474 -1.320 -0.645 C 4.083 -1.312 -0.588 C 3.427 -0.214 -0.014 C 2.044 0.136 0.230 N 1.043 -0.515 -0.267 N -0.214 -0.102 0.088 C -1.268 -0.683 -0.546 O -1.128 -1.500 -1.446 C -2.630 -0.268 -0.077 C -3.648 -0.441 -0.992 C -4.953 -0.058 -0.682 N -5.979 -0.209 -1.623 O -7.144 0.082 -1.305 O -5.699 -0.651 -2.728 C -5.278 0.410 0.619 C -4.293 0.537 1.547 C -2.901 0.218 1.267 O -2.016 0.331 2.132 H 6.163 1.695 0.841 H 7.289 -0.222 -0.246 H 5.961 -2.187 -1.099 H 3.533 -2.118 -1.036 H -0.288 0.608 0.806 H -3.400 -0.816 -1.994 H -6.308 0.661 0.854 H -4.551 0.861 2.569[\XYZ]

[V2000] ChemNLP 3D 32 34 0 0 0 0 0 0 0 0999 V2000 1.1476 2.0921 1.4001 O 0 0 0 0 0 1 0 0 0 0 0 0 2.1170 1.4644 0.9948 C 0 0 0 0 0 3 0 0 0 0 0 0 3.4205 1.8135 1.1204 N 0 0 0 0 0 2 0 0 0 0 0 0 4.1719 0.8482 0.5736 C 0 0 0 0 0 3 0 0 0 0 0 0 5.5747 0.8473 0.4739 C 0 0 0 0 0 3 0 0 0 0 0 0 6.1941 -0.2293 -0.1378 C 0 0 0 0 0 3 0 0 0 0 0 0 5.4740 -1.3197 -0.6450 C 0 0 0 0 0 3 0 0 0 0 0 0 4.0827 -1.3123 -0.5880 C 0 0 0 0 0 3 0 0 0 0 0 0 3.4268 -0.2143 -0.0141 C 0 0 0 0 0 3 0 0 0 0 0 0 2.0441 0.1359 0.2299 C 0 0 0 0 0 3 0 0 0 0 0 0 1.0432 -0.5153 -0.2671 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.2135 -0.1016 0.0877 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2679 -0.6830 -0.5464 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.1278 -1.4999 -1.4459 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.6303 -0.2685 -0.0766 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.6481 -0.4411 -0.9922 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.9529 -0.0580 -0.6824 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.9792 -0.2094 -1.6233 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1444 0.0820 -1.3046 O 0 0 0 0 0 1 0 0 0 0 0 0 -5.6994 -0.6507 -2.7283 O 0 0 0 0 0 1 0 0 0 0 0 0 -5.2785 0.4102 0.6187 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.2927 0.5374 1.5471 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.9006 0.2182 1.2669 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.0159 0.3315 2.1325 O 0 0 0 0 0 1 0 0 0 0 0 0 6.1629 1.6948 0.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2888 -0.2215 -0.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9605 -2.1872 -1.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5333 -2.1177 -1.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2879 0.6084 0.8057 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3998 -0.8162 -1.9939 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3076 0.6605 0.8541 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5511 0.8607 2.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 1 0 4 9 1 0 5 6 1 0 5 25 1 0 6 7 1 0 6 26 1 0 7 8 1 0 7 27 1 0 8 9 1 0 8 28 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 29 1 0 13 14 1 0 13 15 1 0 15 16 1 0 15 23 1 0 16 17 1 0 16 30 1 0 17 18 1 0 17 21 1 0 18 19 1 0 18 20 1 0 21 22 1 0 21 31 1 0 22 23 1 0 22 32 1 0 23 24 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 32 34 0 0 0 M V30 BEGIN ATOM M V30 1 O 1.147582 2.092070 1.400087 0 VAL=1 M V30 2 C 2.116991 1.464401 0.994759 0 VAL=3 M V30 3 N 3.420531 1.813549 1.120377 0 VAL=2 M V30 4 C 4.171926 0.848164 0.573611 0 VAL=3 M V30 5 C 5.574662 0.847295 0.473904 0 VAL=3 M V30 6 C 6.194050 -0.229272 -0.137765 0 VAL=3 M V30 7 C 5.473954 -1.319662 -0.644997 0 VAL=3 M V30 8 C 4.082688 -1.312289 -0.588047 0 VAL=3 M V30 9 C 3.426846 -0.214319 -0.014118 0 VAL=3 M V30 10 C 2.044117 0.135931 0.229919 0 VAL=3 M V30 11 N 1.043219 -0.515254 -0.267088 0 VAL=2 M V30 12 N -0.213505 -0.101612 0.087659 0 M V30 13 C -1.267928 -0.682994 -0.546389 0 VAL=3 M V30 14 O -1.127792 -1.499938 -1.445880 0 VAL=1 M V30 15 C -2.630306 -0.268494 -0.076583 0 VAL=3 M V30 16 C -3.648138 -0.441073 -0.992239 0 VAL=3 M V30 17 C -4.952891 -0.058020 -0.682387 0 VAL=3 M V30 18 N -5.979167 -0.209418 -1.623299 0 M V30 19 O -7.144368 0.081988 -1.304644 0 VAL=1 M V30 20 O -5.699402 -0.650715 -2.728276 0 VAL=1 M V30 21 C -5.278455 0.410202 0.618683 0 VAL=3 M V30 22 C -4.292723 0.537407 1.547128 0 VAL=3 M V30 23 C -2.900645 0.218217 1.266857 0 VAL=3 M V30 24 O -2.015914 0.331481 2.132480 0 VAL=1 M V30 25 H 6.162892 1.694753 0.841003 0 M V30 26 H 7.288784 -0.221526 -0.245760 0 M V30 27 H 5.960546 -2.187158 -1.098571 0 M V30 28 H 3.533276 -2.117658 -1.036414 0 M V30 29 H -0.287856 0.608353 0.805662 0 M V30 30 H -3.399832 -0.816189 -1.993926 0 M V30 31 H -6.307596 0.660520 0.854102 0 M V30 32 H -4.551074 0.860693 2.568967 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 10 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 9 M V30 7 1 5 6 M V30 8 1 5 25 M V30 9 1 6 7 M V30 10 1 6 26 M V30 11 1 7 8 M V30 12 1 7 27 M V30 13 1 8 9 M V30 14 1 8 28 M V30 15 1 9 10 M V30 16 1 10 11 M V30 17 1 11 12 M V30 18 1 12 13 M V30 19 1 12 29 M V30 20 1 13 14 M V30 21 1 13 15 M V30 22 1 15 16 M V30 23 1 15 23 M V30 24 1 16 17 M V30 25 1 16 30 M V30 26 1 17 18 M V30 27 1 17 21 M V30 28 1 18 19 M V30 29 1 18 20 M V30 30 1 21 22 M V30 31 1 21 31 M V30 32 1 22 23 M V30 33 1 22 32 M V30 34 1 23 24 M V30 END BOND M V30 END CTAB M END [\V3000]

98c15c68c904cbb134a2b58897b69dd2628eddf8c63b2a9f0cc451ea1f183735

[H]C1C([H])C([H])C2C(NN([H])C(O)C3C([H])C(N(O)O)C([H])C([H])C3O)C(O)NC2C1[H]

[XYZ] 32 H8 C15 N4 O5 O 1.132 1.976 1.580 C 2.098 1.395 1.065 N 3.422 1.756 1.188 C 4.176 0.828 0.558 C 5.566 0.756 0.538 C 6.172 -0.327 -0.118 C 5.421 -1.415 -0.600 C 4.039 -1.342 -0.601 C 3.426 -0.233 -0.041 C 2.047 0.154 0.210 N 1.041 -0.432 -0.285 N -0.199 0.028 0.065 C -1.221 -0.518 -0.635 O -1.109 -1.282 -1.579 C -2.585 -0.078 -0.182 C -3.651 -0.429 -1.045 C -4.953 -0.079 -0.736 N -6.009 -0.319 -1.566 O -7.190 -0.187 -1.182 O -5.780 -0.742 -2.706 C -5.244 0.301 0.623 C -4.292 0.487 1.582 C -2.822 0.370 1.207 O -1.927 0.650 2.010 H 6.298 1.452 0.916 H 7.284 -0.371 -0.213 H 5.967 -2.188 -1.167 H 3.418 -2.160 -0.998 H -0.234 0.741 0.789 H -3.462 -0.843 -2.047 H -6.341 0.340 0.887 H -4.508 0.759 2.601[\XYZ]

[V2000] ChemNLP 3D 32 34 0 0 0 0 0 0 0 0999 V2000 1.1325 1.9761 1.5800 O 0 0 0 0 0 1 0 0 0 0 0 0 2.0975 1.3953 1.0645 C 0 0 0 0 0 3 0 0 0 0 0 0 3.4221 1.7556 1.1883 N 0 0 0 0 0 2 0 0 0 0 0 0 4.1757 0.8280 0.5576 C 0 0 0 0 0 3 0 0 0 0 0 0 5.5664 0.7560 0.5384 C 0 0 0 0 0 3 0 0 0 0 0 0 6.1723 -0.3275 -0.1177 C 0 0 0 0 0 3 0 0 0 0 0 0 5.4207 -1.4155 -0.5999 C 0 0 0 0 0 3 0 0 0 0 0 0 4.0388 -1.3424 -0.6007 C 0 0 0 0 0 3 0 0 0 0 0 0 3.4257 -0.2335 -0.0407 C 0 0 0 0 0 3 0 0 0 0 0 0 2.0472 0.1540 0.2100 C 0 0 0 0 0 3 0 0 0 0 0 0 1.0408 -0.4325 -0.2848 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.1988 0.0277 0.0649 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2214 -0.5182 -0.6349 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.1093 -1.2824 -1.5789 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.5849 -0.0777 -0.1817 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.6509 -0.4294 -1.0450 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.9529 -0.0793 -0.7363 C 0 0 0 0 0 3 0 0 0 0 0 0 -6.0088 -0.3188 -1.5657 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1900 -0.1875 -1.1820 O 0 0 0 0 0 1 0 0 0 0 0 0 -5.7797 -0.7421 -2.7063 O 0 0 0 0 0 1 0 0 0 0 0 0 -5.2444 0.3012 0.6228 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.2915 0.4872 1.5821 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.8223 0.3698 1.2069 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.9274 0.6496 2.0097 O 0 0 0 0 0 1 0 0 0 0 0 0 6.2983 1.4522 0.9160 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2837 -0.3710 -0.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9672 -2.1877 -1.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4184 -2.1597 -0.9976 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2344 0.7411 0.7894 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4620 -0.8429 -2.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3412 0.3403 0.8867 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5076 0.7593 2.6009 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 1 0 4 9 1 0 5 6 1 0 5 25 1 0 6 7 1 0 6 26 1 0 7 8 1 0 7 27 1 0 8 9 1 0 8 28 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 29 1 0 13 14 1 0 13 15 1 0 15 16 1 0 15 23 1 0 16 17 1 0 16 30 1 0 17 18 1 0 17 21 1 0 18 19 1 0 18 20 1 0 21 22 1 0 21 31 1 0 22 23 1 0 22 32 1 0 23 24 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 32 34 0 0 0 M V30 BEGIN ATOM M V30 1 O 1.132456 1.976089 1.579990 0 VAL=1 M V30 2 C 2.097522 1.395310 1.064532 0 VAL=3 M V30 3 N 3.422103 1.755589 1.188347 0 VAL=2 M V30 4 C 4.175650 0.827975 0.557627 0 VAL=3 M V30 5 C 5.566400 0.755952 0.538351 0 VAL=3 M V30 6 C 6.172333 -0.327491 -0.117667 0 VAL=3 M V30 7 C 5.420674 -1.415492 -0.599866 0 VAL=3 M V30 8 C 4.038767 -1.342444 -0.600740 0 VAL=3 M V30 9 C 3.425679 -0.233479 -0.040697 0 VAL=3 M V30 10 C 2.047231 0.153952 0.209983 0 VAL=3 M V30 11 N 1.040828 -0.432486 -0.284810 0 VAL=2 M V30 12 N -0.198847 0.027656 0.064862 0 M V30 13 C -1.221351 -0.518229 -0.634899 0 VAL=3 M V30 14 O -1.109281 -1.282356 -1.578917 0 VAL=1 M V30 15 C -2.584876 -0.077696 -0.181705 0 VAL=3 M V30 16 C -3.650868 -0.429375 -1.044974 0 VAL=3 M V30 17 C -4.952935 -0.079322 -0.736267 0 VAL=3 M V30 18 N -6.008828 -0.318763 -1.565743 0 M V30 19 O -7.190048 -0.187496 -1.182022 0 VAL=1 M V30 20 O -5.779661 -0.742081 -2.706329 0 VAL=1 M V30 21 C -5.244360 0.301177 0.622753 0 VAL=3 M V30 22 C -4.291536 0.487228 1.582145 0 VAL=3 M V30 23 C -2.822344 0.369786 1.206949 0 VAL=3 M V30 24 O -1.927395 0.649609 2.009737 0 VAL=1 M V30 25 H 6.298260 1.452213 0.915951 0 M V30 26 H 7.283729 -0.371042 -0.212587 0 M V30 27 H 5.967246 -2.187654 -1.167329 0 M V30 28 H 3.418367 -2.159670 -0.997609 0 M V30 29 H -0.234433 0.741072 0.789360 0 M V30 30 H -3.462040 -0.842891 -2.046788 0 M V30 31 H -6.341179 0.340309 0.886729 0 M V30 32 H -4.507557 0.759275 2.600908 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 10 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 9 M V30 7 1 5 6 M V30 8 1 5 25 M V30 9 1 6 7 M V30 10 1 6 26 M V30 11 1 7 8 M V30 12 1 7 27 M V30 13 1 8 9 M V30 14 1 8 28 M V30 15 1 9 10 M V30 16 1 10 11 M V30 17 1 11 12 M V30 18 1 12 13 M V30 19 1 12 29 M V30 20 1 13 14 M V30 21 1 13 15 M V30 22 1 15 16 M V30 23 1 15 23 M V30 24 1 16 17 M V30 25 1 16 30 M V30 26 1 17 18 M V30 27 1 17 21 M V30 28 1 18 19 M V30 29 1 18 20 M V30 30 1 21 22 M V30 31 1 21 31 M V30 32 1 22 23 M V30 33 1 22 32 M V30 34 1 23 24 M V30 END BOND M V30 END CTAB M END [\V3000]

b97040b5d6e9f4cc0708c02f71037ad7b3f4eb10833067337179ac931231dd0a

[H]C1C([H])C([H])C2C(NN([H])C(O)C3C([H])C(N(O)O)C([H])C([H])C3O)C(O)NC2C1[H]

[XYZ] 32 H8 C15 N4 O5 O 1.280 1.759 2.069 C 2.213 1.218 1.420 N 3.560 1.587 1.464 C 4.256 0.694 0.662 C 5.655 0.624 0.466 C 6.176 -0.318 -0.514 C 5.375 -1.200 -1.320 C 3.962 -1.233 -0.963 C 3.424 -0.230 -0.074 C 2.079 0.096 0.319 N 1.012 -0.483 -0.142 N -0.204 -0.032 0.304 C -1.240 -0.500 -0.478 O -1.111 -1.110 -1.545 C -2.658 -0.108 0.036 C -3.635 -0.508 -0.877 C -5.007 -0.112 -0.697 N -5.932 -0.620 -1.672 O -7.167 -0.599 -1.437 O -5.437 -1.004 -2.779 C -5.416 0.674 0.470 C -4.476 1.036 1.383 C -3.055 0.685 1.212 O -2.171 1.077 2.022 H 6.367 1.280 0.934 H 7.231 -0.311 -0.634 H 5.937 -1.795 -2.159 H 3.333 -1.976 -1.383 H -0.395 0.514 1.157 H -3.399 -0.991 -1.788 H -6.484 0.773 0.633 H -4.740 1.593 2.330[\XYZ]

[V2000] ChemNLP 3D 32 34 0 0 0 0 0 0 0 0999 V2000 1.2803 1.7587 2.0689 O 0 0 0 0 0 1 0 0 0 0 0 0 2.2132 1.2184 1.4202 C 0 0 0 0 0 3 0 0 0 0 0 0 3.5600 1.5873 1.4642 N 0 0 0 0 0 2 0 0 0 0 0 0 4.2562 0.6938 0.6623 C 0 0 0 0 0 3 0 0 0 0 0 0 5.6552 0.6240 0.4657 C 0 0 0 0 0 3 0 0 0 0 0 0 6.1762 -0.3182 -0.5137 C 0 0 0 0 0 3 0 0 0 0 0 0 5.3752 -1.1998 -1.3201 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9621 -1.2326 -0.9629 C 0 0 0 0 0 3 0 0 0 0 0 0 3.4243 -0.2304 -0.0738 C 0 0 0 0 0 3 0 0 0 0 0 0 2.0794 0.0956 0.3186 C 0 0 0 0 0 3 0 0 0 0 0 0 1.0121 -0.4826 -0.1421 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.2037 -0.0315 0.3037 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2397 -0.5000 -0.4777 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.1108 -1.1100 -1.5445 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.6584 -0.1085 0.0365 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.6345 -0.5082 -0.8772 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.0066 -0.1117 -0.6971 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.9322 -0.6196 -1.6721 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1671 -0.5993 -1.4370 O 0 0 0 0 0 1 0 0 0 0 0 0 -5.4370 -1.0041 -2.7790 O 0 0 0 0 0 1 0 0 0 0 0 0 -5.4160 0.6740 0.4704 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.4760 1.0357 1.3830 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.0549 0.6846 1.2123 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.1710 1.0771 2.0224 O 0 0 0 0 0 1 0 0 0 0 0 0 6.3669 1.2802 0.9342 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2311 -0.3108 -0.6343 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9370 -1.7954 -2.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -1.9761 -1.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3947 0.5137 1.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3990 -0.9912 -1.7884 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4841 0.7727 0.6331 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7399 1.5934 2.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 1 0 4 9 1 0 5 6 1 0 5 25 1 0 6 7 1 0 6 26 1 0 7 8 1 0 7 27 1 0 8 9 1 0 8 28 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 29 1 0 13 14 1 0 13 15 1 0 15 16 1 0 15 23 1 0 16 17 1 0 16 30 1 0 17 18 1 0 17 21 1 0 18 19 1 0 18 20 1 0 21 22 1 0 21 31 1 0 22 23 1 0 22 32 1 0 23 24 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 32 34 0 0 0 M V30 BEGIN ATOM M V30 1 O 1.280290 1.758673 2.068882 0 VAL=1 M V30 2 C 2.213206 1.218417 1.420212 0 VAL=3 M V30 3 N 3.559983 1.587269 1.464163 0 VAL=2 M V30 4 C 4.256234 0.693798 0.662251 0 VAL=3 M V30 5 C 5.655173 0.624041 0.465710 0 VAL=3 M V30 6 C 6.176171 -0.318217 -0.513705 0 VAL=3 M V30 7 C 5.375150 -1.199808 -1.320125 0 VAL=3 M V30 8 C 3.962076 -1.232627 -0.962938 0 VAL=3 M V30 9 C 3.424305 -0.230385 -0.073796 0 VAL=3 M V30 10 C 2.079388 0.095580 0.318558 0 VAL=3 M V30 11 N 1.012140 -0.482586 -0.142067 0 VAL=2 M V30 12 N -0.203748 -0.031516 0.303745 0 M V30 13 C -1.239747 -0.499960 -0.477663 0 VAL=3 M V30 14 O -1.110774 -1.110001 -1.544547 0 VAL=1 M V30 15 C -2.658376 -0.108488 0.036481 0 VAL=3 M V30 16 C -3.634526 -0.508171 -0.877182 0 VAL=3 M V30 17 C -5.006591 -0.111734 -0.697109 0 VAL=3 M V30 18 N -5.932222 -0.619620 -1.672087 0 M V30 19 O -7.167140 -0.599262 -1.436980 0 VAL=1 M V30 20 O -5.437045 -1.004075 -2.779040 0 VAL=1 M V30 21 C -5.416020 0.674046 0.470378 0 VAL=3 M V30 22 C -4.475952 1.035723 1.382984 0 VAL=3 M V30 23 C -3.054906 0.684581 1.212262 0 VAL=3 M V30 24 O -2.170952 1.077119 2.022436 0 VAL=1 M V30 25 H 6.366875 1.280206 0.934160 0 M V30 26 H 7.231129 -0.310825 -0.634337 0 M V30 27 H 5.937002 -1.795436 -2.159271 0 M V30 28 H 3.333493 -1.976128 -1.383263 0 M V30 29 H -0.394728 0.513706 1.156988 0 M V30 30 H -3.399009 -0.991166 -1.788435 0 M V30 31 H -6.484124 0.772652 0.633071 0 M V30 32 H -4.739887 1.593412 2.330196 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 10 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 9 M V30 7 1 5 6 M V30 8 1 5 25 M V30 9 1 6 7 M V30 10 1 6 26 M V30 11 1 7 8 M V30 12 1 7 27 M V30 13 1 8 9 M V30 14 1 8 28 M V30 15 1 9 10 M V30 16 1 10 11 M V30 17 1 11 12 M V30 18 1 12 13 M V30 19 1 12 29 M V30 20 1 13 14 M V30 21 1 13 15 M V30 22 1 15 16 M V30 23 1 15 23 M V30 24 1 16 17 M V30 25 1 16 30 M V30 26 1 17 18 M V30 27 1 17 21 M V30 28 1 18 19 M V30 29 1 18 20 M V30 30 1 21 22 M V30 31 1 21 31 M V30 32 1 22 23 M V30 33 1 22 32 M V30 34 1 23 24 M V30 END BOND M V30 END CTAB M END [\V3000]

ccf20aab4116081da2492b25de1762f65f9ae868773cb4188bfb9565387f7b67

[H]C1C([H])C([H])C2C(NN([H])C(O)C3C([H])C(N(O)O)C([H])C([H])C3O)C(O)NC2C1[H]

[XYZ] 32 H8 C15 N4 O5 O 1.880 1.821 2.761 C 2.375 1.293 1.757 N 3.663 1.346 1.359 C 3.783 0.646 0.198 C 4.945 0.445 -0.557 C 4.860 -0.303 -1.727 C 3.652 -0.852 -2.159 C 2.484 -0.659 -1.414 C 2.551 0.082 -0.250 C 1.574 0.472 0.741 N 0.316 0.186 0.687 N -0.432 0.655 1.726 C -1.791 0.629 1.686 O -2.440 1.266 2.507 C -2.433 -0.171 0.596 C -3.388 0.453 -0.162 C -4.058 -0.219 -1.208 N -5.023 0.429 -1.974 O -5.294 1.607 -1.739 O -5.594 -0.198 -2.873 C -3.735 -1.573 -1.467 C -2.820 -2.221 -0.698 C -2.128 -1.592 0.419 O -1.389 -2.239 1.165 H 5.894 0.864 -0.238 H 5.757 -0.465 -2.322 H 3.622 -1.430 -3.078 H 1.544 -1.086 -1.750 H 0.050 1.236 2.410 H -3.633 1.494 0.023 H -4.241 -2.077 -2.285 H -2.582 -3.263 -0.887[\XYZ]

[V2000] ChemNLP 3D 32 34 0 0 0 0 0 0 0 0999 V2000 1.8803 1.8214 2.7607 O 0 0 0 0 0 1 0 0 0 0 0 0 2.3752 1.2927 1.7574 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6627 1.3462 1.3590 N 0 0 0 0 0 2 0 0 0 0 0 0 3.7834 0.6461 0.1980 C 0 0 0 0 0 3 0 0 0 0 0 0 4.9447 0.4448 -0.5567 C 0 0 0 0 0 3 0 0 0 0 0 0 4.8600 -0.3027 -1.7265 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6522 -0.8516 -2.1589 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4841 -0.6590 -1.4145 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5507 0.0818 -0.2505 C 0 0 0 0 0 3 0 0 0 0 0 0 1.5737 0.4715 0.7413 C 0 0 0 0 0 3 0 0 0 0 0 0 0.3158 0.1863 0.6869 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.4316 0.6546 1.7258 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7906 0.6286 1.6861 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.4399 1.2657 2.5067 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.4331 -0.1710 0.5963 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.3882 0.4531 -0.1616 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.0582 -0.2189 -1.2076 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.0233 0.4286 -1.9736 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2944 1.6070 -1.7386 O 0 0 0 0 0 1 0 0 0 0 0 0 -5.5940 -0.1980 -2.8729 O 0 0 0 0 0 1 0 0 0 0 0 0 -3.7348 -1.5731 -1.4671 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.8202 -2.2206 -0.6982 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.1281 -1.5923 0.4189 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.3888 -2.2393 1.1649 O 0 0 0 0 0 1 0 0 0 0 0 0 5.8943 0.8640 -0.2375 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7571 -0.4652 -2.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6216 -1.4302 -3.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5438 -1.0863 -1.7505 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0503 1.2357 2.4102 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6333 1.4945 0.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2407 -2.0775 -2.2849 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5823 -3.2628 -0.8869 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 1 0 4 9 1 0 5 6 1 0 5 25 1 0 6 7 1 0 6 26 1 0 7 8 1 0 7 27 1 0 8 9 1 0 8 28 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 29 1 0 13 14 1 0 13 15 1 0 15 16 1 0 15 23 1 0 16 17 1 0 16 30 1 0 17 18 1 0 17 21 1 0 18 19 1 0 18 20 1 0 21 22 1 0 21 31 1 0 22 23 1 0 22 32 1 0 23 24 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 32 34 0 0 0 M V30 BEGIN ATOM M V30 1 O 1.880308 1.821352 2.760700 0 VAL=1 M V30 2 C 2.375218 1.292677 1.757428 0 VAL=3 M V30 3 N 3.662684 1.346175 1.358951 0 VAL=2 M V30 4 C 3.783392 0.646081 0.198030 0 VAL=3 M V30 5 C 4.944705 0.444777 -0.556736 0 VAL=3 M V30 6 C 4.860006 -0.302665 -1.726543 0 VAL=3 M V30 7 C 3.652228 -0.851599 -2.158948 0 VAL=3 M V30 8 C 2.484057 -0.659029 -1.414492 0 VAL=3 M V30 9 C 2.550733 0.081774 -0.250468 0 VAL=3 M V30 10 C 1.573703 0.471520 0.741286 0 VAL=3 M V30 11 N 0.315845 0.186341 0.686911 0 VAL=2 M V30 12 N -0.431630 0.654591 1.725786 0 M V30 13 C -1.790584 0.628554 1.686091 0 VAL=3 M V30 14 O -2.439866 1.265703 2.506674 0 VAL=1 M V30 15 C -2.433119 -0.170963 0.596276 0 VAL=3 M V30 16 C -3.388168 0.453125 -0.161565 0 VAL=3 M V30 17 C -4.058197 -0.218890 -1.207616 0 VAL=3 M V30 18 N -5.023306 0.428595 -1.973563 0 M V30 19 O -5.294357 1.607012 -1.738629 0 VAL=1 M V30 20 O -5.594018 -0.198009 -2.872882 0 VAL=1 M V30 21 C -3.734818 -1.573088 -1.467125 0 VAL=3 M V30 22 C -2.820184 -2.220597 -0.698186 0 VAL=3 M V30 23 C -2.128064 -1.592292 0.418866 0 VAL=3 M V30 24 O -1.388761 -2.239318 1.164934 0 VAL=1 M V30 25 H 5.894342 0.863995 -0.237526 0 M V30 26 H 5.757102 -0.465187 -2.322261 0 M V30 27 H 3.621614 -1.430212 -3.078252 0 M V30 28 H 1.543848 -1.086254 -1.750458 0 M V30 29 H 0.050302 1.235736 2.410190 0 M V30 30 H -3.633309 1.494463 0.023423 0 M V30 31 H -4.240685 -2.077476 -2.284868 0 M V30 32 H -2.582280 -3.262808 -0.886897 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 10 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 9 M V30 7 1 5 6 M V30 8 1 5 25 M V30 9 1 6 7 M V30 10 1 6 26 M V30 11 1 7 8 M V30 12 1 7 27 M V30 13 1 8 9 M V30 14 1 8 28 M V30 15 1 9 10 M V30 16 1 10 11 M V30 17 1 11 12 M V30 18 1 12 13 M V30 19 1 12 29 M V30 20 1 13 14 M V30 21 1 13 15 M V30 22 1 15 16 M V30 23 1 15 23 M V30 24 1 16 17 M V30 25 1 16 30 M V30 26 1 17 18 M V30 27 1 17 21 M V30 28 1 18 19 M V30 29 1 18 20 M V30 30 1 21 22 M V30 31 1 21 31 M V30 32 1 22 23 M V30 33 1 22 32 M V30 34 1 23 24 M V30 END BOND M V30 END CTAB M END [\V3000]

cd56925d69a461c018a8fbd9e3ad47c79d9dcdab215905af1baa4e62f9cf8264

[H]C1C([H])C([H])C2C(NN([H])C(O)C3C([H])C(N(O)O)C([H])C([H])C3O)C(O)NC2C1[H]

[XYZ] 32 H8 C15 N4 O5 O 2.088 2.554 2.462 C 2.468 1.753 1.630 N 3.668 1.730 0.981 C 3.681 0.805 -0.010 C 4.756 0.182 -0.744 C 4.438 -0.733 -1.747 C 3.090 -1.066 -1.975 C 2.020 -0.636 -1.085 C 2.354 0.273 -0.141 C 1.494 0.808 0.864 N 0.277 0.322 0.824 N -0.501 0.857 1.808 C -1.726 0.247 1.960 O -2.336 0.327 3.016 C -2.364 -0.398 0.766 C -3.194 0.307 -0.101 C -3.787 -0.217 -1.194 N -4.598 0.604 -2.109 O -5.198 1.570 -1.718 O -4.681 0.366 -3.312 C -3.726 -1.562 -1.553 C -2.999 -2.321 -0.681 C -2.240 -1.830 0.392 O -1.650 -2.640 1.094 H 5.720 0.634 -0.631 H 5.259 -1.232 -2.226 H 2.933 -1.758 -2.758 H 1.030 -1.002 -1.183 H -0.098 1.130 2.745 H -3.282 1.410 0.137 H -4.440 -1.995 -2.268 H -2.861 -3.377 -0.859[\XYZ]

[V2000] ChemNLP 3D 32 34 0 0 0 0 0 0 0 0999 V2000 2.0877 2.5543 2.4621 O 0 0 0 0 0 1 0 0 0 0 0 0 2.4678 1.7526 1.6296 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6683 1.7298 0.9810 N 0 0 0 0 0 2 0 0 0 0 0 0 3.6806 0.8052 -0.0099 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7556 0.1822 -0.7437 C 0 0 0 0 0 3 0 0 0 0 0 0 4.4382 -0.7333 -1.7474 C 0 0 0 0 0 3 0 0 0 0 0 0 3.0905 -1.0655 -1.9751 C 0 0 0 0 0 3 0 0 0 0 0 0 2.0201 -0.6360 -1.0845 C 0 0 0 0 0 3 0 0 0 0 0 0 2.3543 0.2725 -0.1410 C 0 0 0 0 0 3 0 0 0 0 0 0 1.4935 0.8083 0.8638 C 0 0 0 0 0 3 0 0 0 0 0 0 0.2773 0.3222 0.8242 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.5012 0.8571 1.8078 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7259 0.2471 1.9601 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3363 0.3272 3.0157 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.3641 -0.3976 0.7656 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.1941 0.3071 -0.1011 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.7871 -0.2174 -1.1940 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.5984 0.6036 -2.1091 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1980 1.5697 -1.7182 O 0 0 0 0 0 1 0 0 0 0 0 0 -4.6814 0.3661 -3.3119 O 0 0 0 0 0 1 0 0 0 0 0 0 -3.7261 -1.5620 -1.5533 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.9989 -2.3213 -0.6809 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.2402 -1.8305 0.3918 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.6496 -2.6397 1.0943 O 0 0 0 0 0 1 0 0 0 0 0 0 5.7204 0.6340 -0.6312 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2588 -1.2316 -2.2262 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9334 -1.7578 -2.7575 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0303 -1.0019 -1.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0976 1.1305 2.7454 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2821 1.4097 0.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4400 -1.9950 -2.2682 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8611 -3.3770 -0.8589 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 1 0 4 9 1 0 5 6 1 0 5 25 1 0 6 7 1 0 6 26 1 0 7 8 1 0 7 27 1 0 8 9 1 0 8 28 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 29 1 0 13 14 1 0 13 15 1 0 15 16 1 0 15 23 1 0 16 17 1 0 16 30 1 0 17 18 1 0 17 21 1 0 18 19 1 0 18 20 1 0 21 22 1 0 21 31 1 0 22 23 1 0 22 32 1 0 23 24 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 32 34 0 0 0 M V30 BEGIN ATOM M V30 1 O 2.087713 2.554310 2.462068 0 VAL=1 M V30 2 C 2.467773 1.752618 1.629554 0 VAL=3 M V30 3 N 3.668299 1.729800 0.981011 0 VAL=2 M V30 4 C 3.680621 0.805181 -0.009945 0 VAL=3 M V30 5 C 4.755607 0.182217 -0.743720 0 VAL=3 M V30 6 C 4.438157 -0.733321 -1.747442 0 VAL=3 M V30 7 C 3.090495 -1.065524 -1.975111 0 VAL=3 M V30 8 C 2.020079 -0.635977 -1.084522 0 VAL=3 M V30 9 C 2.354280 0.272534 -0.140994 0 VAL=3 M V30 10 C 1.493537 0.808289 0.863800 0 VAL=3 M V30 11 N 0.277339 0.322179 0.824184 0 VAL=2 M V30 12 N -0.501173 0.857063 1.807818 0 M V30 13 C -1.725906 0.247106 1.960087 0 VAL=3 M V30 14 O -2.336345 0.327159 3.015657 0 VAL=1 M V30 15 C -2.364142 -0.397634 0.765625 0 VAL=3 M V30 16 C -3.194110 0.307113 -0.101067 0 VAL=3 M V30 17 C -3.787056 -0.217362 -1.193991 0 VAL=3 M V30 18 N -4.598367 0.603642 -2.109119 0 M V30 19 O -5.197973 1.569697 -1.718226 0 VAL=1 M V30 20 O -4.681356 0.366110 -3.311908 0 VAL=1 M V30 21 C -3.726060 -1.562044 -1.553261 0 VAL=3 M V30 22 C -2.998890 -2.321289 -0.680924 0 VAL=3 M V30 23 C -2.240170 -1.830499 0.391818 0 VAL=3 M V30 24 O -1.649573 -2.639678 1.094312 0 VAL=1 M V30 25 H 5.720439 0.634022 -0.631191 0 M V30 26 H 5.258753 -1.231628 -2.226155 0 M V30 27 H 2.933444 -1.757837 -2.757531 0 M V30 28 H 1.030346 -1.001898 -1.182681 0 M V30 29 H -0.097567 1.130466 2.745398 0 M V30 30 H -3.282086 1.409705 0.136883 0 M V30 31 H -4.440043 -1.995019 -2.268206 0 M V30 32 H -2.861050 -3.377027 -0.858926 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 10 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 9 M V30 7 1 5 6 M V30 8 1 5 25 M V30 9 1 6 7 M V30 10 1 6 26 M V30 11 1 7 8 M V30 12 1 7 27 M V30 13 1 8 9 M V30 14 1 8 28 M V30 15 1 9 10 M V30 16 1 10 11 M V30 17 1 11 12 M V30 18 1 12 13 M V30 19 1 12 29 M V30 20 1 13 14 M V30 21 1 13 15 M V30 22 1 15 16 M V30 23 1 15 23 M V30 24 1 16 17 M V30 25 1 16 30 M V30 26 1 17 18 M V30 27 1 17 21 M V30 28 1 18 19 M V30 29 1 18 20 M V30 30 1 21 22 M V30 31 1 21 31 M V30 32 1 22 23 M V30 33 1 22 32 M V30 34 1 23 24 M V30 END BOND M V30 END CTAB M END [\V3000]

bb66922c573a6dc31230918d671b754ee634f060e99a10fce8f8ce0fca987058

[H]C1C([H])C([H])C2C(NN([H])C(O)C3C([H])C(N(O)O)C([H])C([H])C3O)C(O)NC2C1[H]

[XYZ] 32 H8 C15 N4 O5 O 1.747 2.005 2.615 C 2.166 1.464 1.582 N 3.335 1.812 0.982 C 3.576 0.941 -0.100 C 4.829 0.546 -0.688 C 4.813 -0.423 -1.691 C 3.626 -0.966 -2.117 C 2.519 -0.798 -1.292 C 2.475 0.141 -0.265 C 1.507 0.360 0.784 N 0.331 -0.109 0.764 N -0.345 0.388 1.780 C -1.700 0.458 1.616 O -2.232 1.446 2.062 C -2.572 -0.435 0.812 C -3.393 0.312 0.043 C -3.961 -0.271 -1.157 N -4.695 0.607 -1.860 O -5.406 1.390 -1.183 O -4.658 0.509 -3.092 C -3.367 -1.423 -1.626 C -2.726 -2.276 -0.719 C -2.401 -1.877 0.638 O -2.087 -2.679 1.530 H 5.742 1.122 -0.399 H 5.698 -0.379 -2.330 H 3.621 -1.436 -3.054 H 1.655 -1.384 -1.489 H 0.035 1.310 2.025 H -3.635 1.356 0.228 H -3.314 -1.815 -2.642 H -2.289 -3.148 -1.117[\XYZ]

[V2000] ChemNLP 3D 32 34 0 0 0 0 0 0 0 0999 V2000 1.7470 2.0053 2.6151 O 0 0 0 0 0 1 0 0 0 0 0 0 2.1665 1.4639 1.5824 C 0 0 0 0 0 3 0 0 0 0 0 0 3.3349 1.8123 0.9816 N 0 0 0 0 0 2 0 0 0 0 0 0 3.5756 0.9407 -0.1001 C 0 0 0 0 0 3 0 0 0 0 0 0 4.8294 0.5462 -0.6884 C 0 0 0 0 0 3 0 0 0 0 0 0 4.8133 -0.4227 -1.6911 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6259 -0.9658 -2.1171 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5186 -0.7981 -1.2923 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4752 0.1412 -0.2654 C 0 0 0 0 0 3 0 0 0 0 0 0 1.5068 0.3604 0.7840 C 0 0 0 0 0 3 0 0 0 0 0 0 0.3310 -0.1092 0.7636 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.3450 0.3876 1.7802 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7004 0.4583 1.6162 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.2317 1.4457 2.0619 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.5719 -0.4347 0.8123 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.3928 0.3118 0.0428 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.9611 -0.2714 -1.1567 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.6949 0.6072 -1.8601 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4060 1.3897 -1.1835 O 0 0 0 0 0 1 0 0 0 0 0 0 -4.6584 0.5088 -3.0924 O 0 0 0 0 0 1 0 0 0 0 0 0 -3.3672 -1.4233 -1.6262 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.7255 -2.2764 -0.7185 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.4007 -1.8768 0.6376 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.0870 -2.6793 1.5296 O 0 0 0 0 0 1 0 0 0 0 0 0 5.7422 1.1219 -0.3994 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6984 -0.3792 -2.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6215 -1.4359 -3.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6550 -1.3840 -1.4889 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0354 1.3100 2.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6354 1.3560 0.2282 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3136 -1.8153 -2.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2891 -3.1484 -1.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 1 0 4 9 1 0 5 6 1 0 5 25 1 0 6 7 1 0 6 26 1 0 7 8 1 0 7 27 1 0 8 9 1 0 8 28 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 29 1 0 13 14 1 0 13 15 1 0 15 16 1 0 15 23 1 0 16 17 1 0 16 30 1 0 17 18 1 0 17 21 1 0 18 19 1 0 18 20 1 0 21 22 1 0 21 31 1 0 22 23 1 0 22 32 1 0 23 24 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 32 34 0 0 0 M V30 BEGIN ATOM M V30 1 O 1.746960 2.005259 2.615142 0 VAL=1 M V30 2 C 2.166496 1.463918 1.582376 0 VAL=3 M V30 3 N 3.334851 1.812344 0.981647 0 VAL=2 M V30 4 C 3.575646 0.940680 -0.100088 0 VAL=3 M V30 5 C 4.829357 0.546243 -0.688384 0 VAL=3 M V30 6 C 4.813278 -0.422740 -1.691113 0 VAL=3 M V30 7 C 3.625943 -0.965802 -2.117076 0 VAL=3 M V30 8 C 2.518638 -0.798080 -1.292344 0 VAL=3 M V30 9 C 2.475227 0.141185 -0.265362 0 VAL=3 M V30 10 C 1.506802 0.360430 0.784033 0 VAL=3 M V30 11 N 0.331022 -0.109227 0.763574 0 VAL=2 M V30 12 N -0.344999 0.387622 1.780164 0 M V30 13 C -1.700354 0.458252 1.616213 0 VAL=3 M V30 14 O -2.231698 1.445702 2.061876 0 VAL=1 M V30 15 C -2.571942 -0.434747 0.812320 0 VAL=3 M V30 16 C -3.392819 0.311800 0.042807 0 VAL=3 M V30 17 C -3.961109 -0.271450 -1.156708 0 VAL=3 M V30 18 N -4.694902 0.607213 -1.860129 0 M V30 19 O -5.406002 1.389652 -1.183463 0 VAL=1 M V30 20 O -4.658414 0.508795 -3.092441 0 VAL=1 M V30 21 C -3.367164 -1.423299 -1.626239 0 VAL=3 M V30 22 C -2.725508 -2.276369 -0.718544 0 VAL=3 M V30 23 C -2.400735 -1.876830 0.637566 0 VAL=3 M V30 24 O -2.086985 -2.679289 1.529590 0 VAL=1 M V30 25 H 5.742225 1.121930 -0.399436 0 M V30 26 H 5.698364 -0.379182 -2.329571 0 M V30 27 H 3.621481 -1.435909 -3.054021 0 M V30 28 H 1.654969 -1.384029 -1.488860 0 M V30 29 H 0.035441 1.310028 2.025188 0 M V30 30 H -3.635427 1.356033 0.228187 0 M V30 31 H -3.313556 -1.815347 -2.642090 0 M V30 32 H -2.289077 -3.148362 -1.117455 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 10 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 9 M V30 7 1 5 6 M V30 8 1 5 25 M V30 9 1 6 7 M V30 10 1 6 26 M V30 11 1 7 8 M V30 12 1 7 27 M V30 13 1 8 9 M V30 14 1 8 28 M V30 15 1 9 10 M V30 16 1 10 11 M V30 17 1 11 12 M V30 18 1 12 13 M V30 19 1 12 29 M V30 20 1 13 14 M V30 21 1 13 15 M V30 22 1 15 16 M V30 23 1 15 23 M V30 24 1 16 17 M V30 25 1 16 30 M V30 26 1 17 18 M V30 27 1 17 21 M V30 28 1 18 19 M V30 29 1 18 20 M V30 30 1 21 22 M V30 31 1 21 31 M V30 32 1 22 23 M V30 33 1 22 32 M V30 34 1 23 24 M V30 END BOND M V30 END CTAB M END [\V3000]

2be8a14190cbb57e382c04e6d57178a5e9d1f8074d8ad1b68259e50cc833ab99

[H]C1C([H])C([H])C2C(NN([H])C(O)C3C([H])C(N(O)O)C([H])C([H])C3O)C(O)NC2C1[H]

[XYZ] 32 H8 C15 N4 O5 O 1.948 1.815 2.866 C 2.290 1.351 1.776 N 3.511 1.144 1.222 C 3.371 0.626 0.015 C 4.369 0.471 -0.898 C 4.167 -0.262 -2.089 C 2.885 -0.816 -2.295 C 1.783 -0.451 -1.430 C 2.068 0.246 -0.325 C 1.318 0.599 0.913 N 0.255 -0.054 1.182 N -0.470 0.372 2.259 C -1.742 0.571 1.902 O -2.381 1.364 2.559 C -2.362 -0.183 0.769 C -2.987 0.558 -0.190 C -3.638 -0.216 -1.221 N -4.532 0.436 -2.133 O -4.557 1.702 -2.252 O -5.197 -0.334 -2.855 C -3.224 -1.504 -1.554 C -2.307 -2.201 -0.771 C -1.923 -1.595 0.520 O -1.401 -2.269 1.404 H 5.315 0.878 -0.796 H 4.911 -0.566 -2.793 H 2.757 -1.324 -3.234 H 0.745 -0.739 -1.556 H 0.008 1.119 2.763 H -3.259 1.612 -0.170 H -3.743 -1.987 -2.406 H -1.971 -3.198 -0.998[\XYZ]

[V2000] ChemNLP 3D 32 34 0 0 0 0 0 0 0 0999 V2000 1.9480 1.8152 2.8662 O 0 0 0 0 0 1 0 0 0 0 0 0 2.2896 1.3512 1.7759 C 0 0 0 0 0 3 0 0 0 0 0 0 3.5106 1.1436 1.2218 N 0 0 0 0 0 2 0 0 0 0 0 0 3.3712 0.6256 0.0152 C 0 0 0 0 0 3 0 0 0 0 0 0 4.3686 0.4713 -0.8984 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1669 -0.2624 -2.0894 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8850 -0.8158 -2.2948 C 0 0 0 0 0 3 0 0 0 0 0 0 1.7832 -0.4505 -1.4295 C 0 0 0 0 0 3 0 0 0 0 0 0 2.0680 0.2456 -0.3249 C 0 0 0 0 0 3 0 0 0 0 0 0 1.3176 0.5991 0.9134 C 0 0 0 0 0 3 0 0 0 0 0 0 0.2547 -0.0541 1.1823 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.4705 0.3721 2.2592 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7416 0.5711 1.9022 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3812 1.3638 2.5595 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.3617 -0.1828 0.7692 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.9874 0.5579 -0.1904 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.6381 -0.2160 -1.2205 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.5317 0.4356 -2.1334 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5572 1.7023 -2.2523 O 0 0 0 0 0 1 0 0 0 0 0 0 -5.1972 -0.3343 -2.8547 O 0 0 0 0 0 1 0 0 0 0 0 0 -3.2244 -1.5041 -1.5540 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3074 -2.2007 -0.7708 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.9227 -1.5950 0.5199 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.4006 -2.2687 1.4038 O 0 0 0 0 0 1 0 0 0 0 0 0 5.3151 0.8784 -0.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9109 -0.5655 -2.7932 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7565 -1.3239 -3.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7454 -0.7390 -1.5556 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0079 1.1188 2.7634 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2595 1.6123 -0.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7425 -1.9874 -2.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9711 -3.1984 -0.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 1 0 4 9 1 0 5 6 1 0 5 25 1 0 6 7 1 0 6 26 1 0 7 8 1 0 7 27 1 0 8 9 1 0 8 28 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 29 1 0 13 14 1 0 13 15 1 0 15 16 1 0 15 23 1 0 16 17 1 0 16 30 1 0 17 18 1 0 17 21 1 0 18 19 1 0 18 20 1 0 21 22 1 0 21 31 1 0 22 23 1 0 22 32 1 0 23 24 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 32 34 0 0 0 M V30 BEGIN ATOM M V30 1 O 1.947969 1.815231 2.866155 0 VAL=1 M V30 2 C 2.289624 1.351228 1.775900 0 VAL=3 M V30 3 N 3.510611 1.143627 1.221811 0 VAL=2 M V30 4 C 3.371195 0.625555 0.015156 0 VAL=3 M V30 5 C 4.368594 0.471350 -0.898392 0 VAL=3 M V30 6 C 4.166863 -0.262406 -2.089412 0 VAL=3 M V30 7 C 2.884973 -0.815761 -2.294844 0 VAL=3 M V30 8 C 1.783158 -0.450520 -1.429515 0 VAL=3 M V30 9 C 2.067988 0.245579 -0.324908 0 VAL=3 M V30 10 C 1.317620 0.599054 0.913444 0 VAL=3 M V30 11 N 0.254668 -0.054050 1.182291 0 VAL=2 M V30 12 N -0.470468 0.372108 2.259219 0 M V30 13 C -1.741550 0.571091 1.902164 0 VAL=3 M V30 14 O -2.381215 1.363767 2.559499 0 VAL=1 M V30 15 C -2.361713 -0.182780 0.769173 0 VAL=3 M V30 16 C -2.987386 0.557929 -0.190428 0 VAL=3 M V30 17 C -3.638058 -0.215991 -1.220519 0 VAL=3 M V30 18 N -4.531726 0.435583 -2.133398 0 M V30 19 O -4.557208 1.702251 -2.252274 0 VAL=1 M V30 20 O -5.197165 -0.334253 -2.854663 0 VAL=1 M V30 21 C -3.224438 -1.504088 -1.553972 0 VAL=3 M V30 22 C -2.307379 -2.200728 -0.770814 0 VAL=3 M V30 23 C -1.922698 -1.594957 0.519949 0 VAL=3 M V30 24 O -1.400551 -2.268662 1.403778 0 VAL=1 M V30 25 H 5.315050 0.878401 -0.796019 0 M V30 26 H 4.910851 -0.565512 -2.793197 0 M V30 27 H 2.756501 -1.323920 -3.234036 0 M V30 28 H 0.745411 -0.738978 -1.555577 0 M V30 29 H 0.007852 1.118798 2.763393 0 M V30 30 H -3.259479 1.612313 -0.169958 0 M V30 31 H -3.742535 -1.987387 -2.406090 0 M V30 32 H -1.971118 -3.198394 -0.998034 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 10 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 9 M V30 7 1 5 6 M V30 8 1 5 25 M V30 9 1 6 7 M V30 10 1 6 26 M V30 11 1 7 8 M V30 12 1 7 27 M V30 13 1 8 9 M V30 14 1 8 28 M V30 15 1 9 10 M V30 16 1 10 11 M V30 17 1 11 12 M V30 18 1 12 13 M V30 19 1 12 29 M V30 20 1 13 14 M V30 21 1 13 15 M V30 22 1 15 16 M V30 23 1 15 23 M V30 24 1 16 17 M V30 25 1 16 30 M V30 26 1 17 18 M V30 27 1 17 21 M V30 28 1 18 19 M V30 29 1 18 20 M V30 30 1 21 22 M V30 31 1 21 31 M V30 32 1 22 23 M V30 33 1 22 32 M V30 34 1 23 24 M V30 END BOND M V30 END CTAB M END [\V3000]

4d2619d98e18cd1ee6150cf78d357d8fbb07e76c3573f4131d3a28c768fede71

[H]C1C([H])C([H])C2C(NN([H])C(O)C3C([H])C(N(O)O)C([H])C([H])C3O)C(O)NC2C1[H]

[XYZ] 32 H8 C15 N4 O5 O 1.913 1.695 2.844 C 2.398 1.252 1.795 N 3.698 1.261 1.443 C 3.809 0.597 0.252 C 4.979 0.306 -0.455 C 4.911 -0.407 -1.642 C 3.681 -0.844 -2.162 C 2.501 -0.576 -1.479 C 2.556 0.146 -0.300 C 1.593 0.508 0.718 N 0.322 0.289 0.643 N -0.434 0.772 1.678 C -1.786 0.702 1.623 O -2.434 1.343 2.452 C -2.423 -0.111 0.548 C -3.427 0.474 -0.203 C -4.081 -0.227 -1.248 N -5.145 0.351 -1.923 O -5.538 1.485 -1.611 O -5.687 -0.286 -2.832 C -3.687 -1.553 -1.513 C -2.759 -2.159 -0.736 C -2.072 -1.522 0.374 O -1.277 -2.144 1.070 H 5.947 0.649 -0.072 H 5.797 -0.642 -2.224 H 3.646 -1.460 -3.059 H 1.534 -0.925 -1.871 H 0.079 1.317 2.365 H -3.714 1.513 0.030 H -4.157 -2.103 -2.331 H -2.446 -3.167 -0.990[\XYZ]

[V2000] ChemNLP 3D 32 34 0 0 0 0 0 0 0 0999 V2000 1.9126 1.6945 2.8444 O 0 0 0 0 0 1 0 0 0 0 0 0 2.3984 1.2525 1.7954 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6978 1.2609 1.4431 N 0 0 0 0 0 2 0 0 0 0 0 0 3.8094 0.5974 0.2517 C 0 0 0 0 0 3 0 0 0 0 0 0 4.9787 0.3058 -0.4547 C 0 0 0 0 0 3 0 0 0 0 0 0 4.9107 -0.4075 -1.6422 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6810 -0.8443 -2.1623 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5013 -0.5757 -1.4788 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5557 0.1461 -0.3001 C 0 0 0 0 0 3 0 0 0 0 0 0 1.5935 0.5082 0.7175 C 0 0 0 0 0 3 0 0 0 0 0 0 0.3223 0.2895 0.6427 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.4342 0.7721 1.6777 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7864 0.7022 1.6228 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.4338 1.3430 2.4517 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.4230 -0.1114 0.5477 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.4267 0.4738 -0.2026 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.0814 -0.2266 -1.2476 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.1450 0.3515 -1.9228 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5379 1.4846 -1.6111 O 0 0 0 0 0 1 0 0 0 0 0 0 -5.6873 -0.2856 -2.8316 O 0 0 0 0 0 1 0 0 0 0 0 0 -3.6875 -1.5525 -1.5130 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.7587 -2.1587 -0.7355 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.0722 -1.5223 0.3738 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.2768 -2.1435 1.0702 O 0 0 0 0 0 1 0 0 0 0 0 0 5.9469 0.6487 -0.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7970 -0.6424 -2.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6464 -1.4599 -3.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5336 -0.9251 -1.8706 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0787 1.3174 2.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7142 1.5130 0.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1575 -2.1026 -2.3313 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4461 -3.1667 -0.9899 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 1 0 4 9 1 0 5 6 1 0 5 25 1 0 6 7 1 0 6 26 1 0 7 8 1 0 7 27 1 0 8 9 1 0 8 28 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 29 1 0 13 14 1 0 13 15 1 0 15 16 1 0 15 23 1 0 16 17 1 0 16 30 1 0 17 18 1 0 17 21 1 0 18 19 1 0 18 20 1 0 21 22 1 0 21 31 1 0 22 23 1 0 22 32 1 0 23 24 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 32 34 0 0 0 M V30 BEGIN ATOM M V30 1 O 1.912629 1.694510 2.844450 0 VAL=1 M V30 2 C 2.398412 1.252482 1.795354 0 VAL=3 M V30 3 N 3.697788 1.260946 1.443078 0 VAL=2 M V30 4 C 3.809350 0.597370 0.251683 0 VAL=3 M V30 5 C 4.978697 0.305829 -0.454698 0 VAL=3 M V30 6 C 4.910717 -0.407495 -1.642244 0 VAL=3 M V30 7 C 3.680955 -0.844322 -2.162290 0 VAL=3 M V30 8 C 2.501296 -0.575689 -1.478826 0 VAL=3 M V30 9 C 2.555722 0.146131 -0.300125 0 VAL=3 M V30 10 C 1.593492 0.508213 0.717531 0 VAL=3 M V30 11 N 0.322285 0.289491 0.642677 0 VAL=2 M V30 12 N -0.434190 0.772111 1.677724 0 M V30 13 C -1.786449 0.702216 1.622844 0 VAL=3 M V30 14 O -2.433768 1.343027 2.451708 0 VAL=1 M V30 15 C -2.422961 -0.111393 0.547706 0 VAL=3 M V30 16 C -3.426666 0.473824 -0.202621 0 VAL=3 M V30 17 C -4.081432 -0.226579 -1.247610 0 VAL=3 M V30 18 N -5.145037 0.351499 -1.922824 0 M V30 19 O -5.537866 1.484572 -1.611118 0 VAL=1 M V30 20 O -5.687259 -0.285605 -2.831613 0 VAL=1 M V30 21 C -3.687479 -1.552524 -1.513033 0 VAL=3 M V30 22 C -2.758667 -2.158666 -0.735537 0 VAL=3 M V30 23 C -2.072248 -1.522323 0.373761 0 VAL=3 M V30 24 O -1.276841 -2.143549 1.070151 0 VAL=1 M V30 25 H 5.946874 0.648657 -0.072467 0 M V30 26 H 5.797028 -0.642434 -2.224011 0 M V30 27 H 3.646389 -1.459896 -3.058765 0 M V30 28 H 1.533589 -0.925146 -1.870602 0 M V30 29 H 0.078750 1.317367 2.364914 0 M V30 30 H -3.714195 1.512999 0.029763 0 M V30 31 H -4.157495 -2.102595 -2.331329 0 M V30 32 H -2.446106 -3.166712 -0.989856 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 10 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 9 M V30 7 1 5 6 M V30 8 1 5 25 M V30 9 1 6 7 M V30 10 1 6 26 M V30 11 1 7 8 M V30 12 1 7 27 M V30 13 1 8 9 M V30 14 1 8 28 M V30 15 1 9 10 M V30 16 1 10 11 M V30 17 1 11 12 M V30 18 1 12 13 M V30 19 1 12 29 M V30 20 1 13 14 M V30 21 1 13 15 M V30 22 1 15 16 M V30 23 1 15 23 M V30 24 1 16 17 M V30 25 1 16 30 M V30 26 1 17 18 M V30 27 1 17 21 M V30 28 1 18 19 M V30 29 1 18 20 M V30 30 1 21 22 M V30 31 1 21 31 M V30 32 1 22 23 M V30 33 1 22 32 M V30 34 1 23 24 M V30 END BOND M V30 END CTAB M END [\V3000]

0089735bd51ee956522e704a8f0a6845c79e3deadd20de8fec1198056e2bdbc3

[H]C1C([H])C([H])C2C(NN([H])C(O)C3C([H])C(N(O)O)C([H])C([H])C3O)C(O)NC2C1[H]

[XYZ] 32 H8 C15 N4 O5 O 1.961 1.671 2.885 C 2.476 1.162 1.869 N 3.758 1.180 1.530 C 3.918 0.544 0.325 C 5.076 0.470 -0.447 C 4.991 -0.179 -1.640 C 3.790 -0.732 -2.146 C 2.629 -0.681 -1.368 C 2.669 0.020 -0.191 C 1.661 0.403 0.807 N 0.399 0.173 0.672 N -0.415 0.689 1.690 C -1.774 0.763 1.516 O -2.459 1.539 2.180 C -2.341 -0.084 0.401 C -3.321 0.512 -0.338 C -4.164 -0.194 -1.250 N -5.341 0.327 -1.850 O -5.596 1.534 -1.746 O -6.099 -0.428 -2.539 C -3.873 -1.584 -1.493 C -2.832 -2.115 -0.786 C -2.038 -1.486 0.258 O -1.304 -2.155 0.996 H 6.032 0.764 -0.056 H 5.894 -0.328 -2.205 H 3.769 -1.262 -3.073 H 1.711 -1.150 -1.673 H 0.031 1.322 2.332 H -3.660 1.524 -0.133 H -4.525 -2.147 -2.188 H -2.503 -3.157 -0.966[\XYZ]

[V2000] ChemNLP 3D 32 34 0 0 0 0 0 0 0 0999 V2000 1.9610 1.6711 2.8847 O 0 0 0 0 0 1 0 0 0 0 0 0 2.4764 1.1619 1.8694 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7580 1.1796 1.5300 N 0 0 0 0 0 2 0 0 0 0 0 0 3.9185 0.5443 0.3251 C 0 0 0 0 0 3 0 0 0 0 0 0 5.0760 0.4703 -0.4470 C 0 0 0 0 0 3 0 0 0 0 0 0 4.9913 -0.1788 -1.6401 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7897 -0.7320 -2.1464 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6291 -0.6810 -1.3682 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6689 0.0195 -0.1908 C 0 0 0 0 0 3 0 0 0 0 0 0 1.6607 0.4034 0.8074 C 0 0 0 0 0 3 0 0 0 0 0 0 0.3987 0.1732 0.6721 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.4153 0.6894 1.6899 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7741 0.7628 1.5158 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.4593 1.5391 2.1798 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.3414 -0.0839 0.4012 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.3211 0.5123 -0.3380 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.1642 -0.1939 -1.2501 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.3413 0.3267 -1.8503 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5960 1.5336 -1.7456 O 0 0 0 0 0 1 0 0 0 0 0 0 -6.0992 -0.4278 -2.5389 O 0 0 0 0 0 1 0 0 0 0 0 0 -3.8734 -1.5835 -1.4926 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.8318 -2.1154 -0.7864 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.0380 -1.4856 0.2582 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.3038 -2.1553 0.9963 O 0 0 0 0 0 1 0 0 0 0 0 0 6.0316 0.7642 -0.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8942 -0.3277 -2.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7690 -1.2625 -3.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7114 -1.1501 -1.6728 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0306 1.3218 2.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6600 1.5238 -0.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5251 -2.1467 -2.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5025 -3.1570 -0.9662 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 1 0 4 9 1 0 5 6 1 0 5 25 1 0 6 7 1 0 6 26 1 0 7 8 1 0 7 27 1 0 8 9 1 0 8 28 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 29 1 0 13 14 1 0 13 15 1 0 15 16 1 0 15 23 1 0 16 17 1 0 16 30 1 0 17 18 1 0 17 21 1 0 18 19 1 0 18 20 1 0 21 22 1 0 21 31 1 0 22 23 1 0 22 32 1 0 23 24 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 32 34 0 0 0 M V30 BEGIN ATOM M V30 1 O 1.960962 1.671124 2.884748 0 VAL=1 M V30 2 C 2.476388 1.161917 1.869383 0 VAL=3 M V30 3 N 3.758009 1.179640 1.530050 0 VAL=2 M V30 4 C 3.918468 0.544292 0.325078 0 VAL=3 M V30 5 C 5.076018 0.470277 -0.447042 0 VAL=3 M V30 6 C 4.991301 -0.178754 -1.640090 0 VAL=3 M V30 7 C 3.789724 -0.732042 -2.146363 0 VAL=3 M V30 8 C 2.629051 -0.680997 -1.368231 0 VAL=3 M V30 9 C 2.668910 0.019524 -0.190802 0 VAL=3 M V30 10 C 1.660695 0.403411 0.807396 0 VAL=3 M V30 11 N 0.398701 0.173177 0.672130 0 VAL=2 M V30 12 N -0.415317 0.689424 1.689931 0 M V30 13 C -1.774064 0.762796 1.515816 0 VAL=3 M V30 14 O -2.459294 1.539068 2.179814 0 VAL=1 M V30 15 C -2.341415 -0.083856 0.401211 0 VAL=3 M V30 16 C -3.321117 0.512294 -0.338001 0 VAL=3 M V30 17 C -4.164165 -0.193870 -1.250050 0 VAL=3 M V30 18 N -5.341310 0.326666 -1.850326 0 M V30 19 O -5.596040 1.533644 -1.745554 0 VAL=1 M V30 20 O -6.099180 -0.427767 -2.538921 0 VAL=1 M V30 21 C -3.873381 -1.583549 -1.492585 0 VAL=3 M V30 22 C -2.831751 -2.115412 -0.786412 0 VAL=3 M V30 23 C -2.038006 -1.485626 0.258212 0 VAL=3 M V30 24 O -1.303828 -2.155298 0.996302 0 VAL=1 M V30 25 H 6.031635 0.764210 -0.056454 0 M V30 26 H 5.894237 -0.327749 -2.204942 0 M V30 27 H 3.768974 -1.262472 -3.073039 0 M V30 28 H 1.711418 -1.150130 -1.672761 0 M V30 29 H 0.030567 1.321821 2.332129 0 M V30 30 H -3.660044 1.523809 -0.133199 0 M V30 31 H -4.525124 -2.146691 -2.188465 0 M V30 32 H -2.502501 -3.157047 -0.966240 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 10 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 9 M V30 7 1 5 6 M V30 8 1 5 25 M V30 9 1 6 7 M V30 10 1 6 26 M V30 11 1 7 8 M V30 12 1 7 27 M V30 13 1 8 9 M V30 14 1 8 28 M V30 15 1 9 10 M V30 16 1 10 11 M V30 17 1 11 12 M V30 18 1 12 13 M V30 19 1 12 29 M V30 20 1 13 14 M V30 21 1 13 15 M V30 22 1 15 16 M V30 23 1 15 23 M V30 24 1 16 17 M V30 25 1 16 30 M V30 26 1 17 18 M V30 27 1 17 21 M V30 28 1 18 19 M V30 29 1 18 20 M V30 30 1 21 22 M V30 31 1 21 31 M V30 32 1 22 23 M V30 33 1 22 32 M V30 34 1 23 24 M V30 END BOND M V30 END CTAB M END [\V3000]

26c365d093ac981310e6896bd9bab62d658562e5574fa64e2a1846be5f67ac19

[H]C1C([H])C([H])C2C(NN([H])C(O)C3C([H])C(N(O)O)C([H])C([H])C3O)C(O)NC2C1[H]

[XYZ] 32 H8 C15 N4 O5 O 1.871 1.835 2.751 C 2.388 1.217 1.793 N 3.702 1.119 1.438 C 3.748 0.519 0.221 C 4.847 0.311 -0.591 C 4.730 -0.286 -1.837 C 3.468 -0.674 -2.324 C 2.331 -0.516 -1.537 C 2.455 0.118 -0.296 C 1.526 0.533 0.713 N 0.266 0.316 0.648 N -0.468 0.732 1.754 C -1.812 0.671 1.748 O -2.492 1.224 2.604 C -2.409 -0.138 0.638 C -3.382 0.458 -0.104 C -3.993 -0.242 -1.188 N -4.856 0.370 -2.042 O -5.234 1.533 -1.773 O -5.289 -0.217 -3.054 C -3.617 -1.589 -1.436 C -2.782 -2.214 -0.591 C -2.126 -1.578 0.546 O -1.399 -2.196 1.311 H 5.880 0.540 -0.214 H 5.614 -0.422 -2.469 H 3.365 -1.138 -3.295 H 1.368 -0.805 -1.937 H -0.000 1.316 2.425 H -3.626 1.507 0.083 H -4.072 -2.082 -2.276 H -2.517 -3.246 -0.713[\XYZ]

[V2000] ChemNLP 3D 32 34 0 0 0 0 0 0 0 0999 V2000 1.8711 1.8349 2.7511 O 0 0 0 0 0 1 0 0 0 0 0 0 2.3885 1.2166 1.7933 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7018 1.1192 1.4380 N 0 0 0 0 0 2 0 0 0 0 0 0 3.7484 0.5193 0.2213 C 0 0 0 0 0 3 0 0 0 0 0 0 4.8472 0.3107 -0.5913 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7296 -0.2864 -1.8373 C 0 0 0 0 0 3 0 0 0 0 0 0 3.4681 -0.6745 -2.3236 C 0 0 0 0 0 3 0 0 0 0 0 0 2.3310 -0.5157 -1.5367 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4547 0.1177 -0.2962 C 0 0 0 0 0 3 0 0 0 0 0 0 1.5263 0.5330 0.7131 C 0 0 0 0 0 3 0 0 0 0 0 0 0.2663 0.3159 0.6479 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.4683 0.7324 1.7539 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8118 0.6711 1.7477 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.4922 1.2243 2.6035 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.4085 -0.1375 0.6380 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.3818 0.4578 -0.1044 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.9933 -0.2424 -1.1876 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.8560 0.3700 -2.0416 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2342 1.5335 -1.7735 O 0 0 0 0 0 1 0 0 0 0 0 0 -5.2893 -0.2171 -3.0538 O 0 0 0 0 0 1 0 0 0 0 0 0 -3.6166 -1.5886 -1.4358 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.7821 -2.2137 -0.5912 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.1263 -1.5781 0.5460 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.3986 -2.1955 1.3111 O 0 0 0 0 0 1 0 0 0 0 0 0 5.8798 0.5405 -0.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6135 -0.4216 -2.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3646 -1.1378 -3.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3679 -0.8055 -1.9369 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0002 1.3164 2.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6256 1.5075 0.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0716 -2.0825 -2.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5170 -3.2461 -0.7127 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 1 0 4 9 1 0 5 6 1 0 5 25 1 0 6 7 1 0 6 26 1 0 7 8 1 0 7 27 1 0 8 9 1 0 8 28 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 29 1 0 13 14 1 0 13 15 1 0 15 16 1 0 15 23 1 0 16 17 1 0 16 30 1 0 17 18 1 0 17 21 1 0 18 19 1 0 18 20 1 0 21 22 1 0 21 31 1 0 22 23 1 0 22 32 1 0 23 24 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 32 34 0 0 0 M V30 BEGIN ATOM M V30 1 O 1.871066 1.834874 2.751126 0 VAL=1 M V30 2 C 2.388460 1.216572 1.793343 0 VAL=3 M V30 3 N 3.701826 1.119181 1.438046 0 VAL=2 M V30 4 C 3.748391 0.519324 0.221256 0 VAL=3 M V30 5 C 4.847238 0.310703 -0.591332 0 VAL=3 M V30 6 C 4.729564 -0.286354 -1.837284 0 VAL=3 M V30 7 C 3.468090 -0.674462 -2.323617 0 VAL=3 M V30 8 C 2.331031 -0.515655 -1.536731 0 VAL=3 M V30 9 C 2.454674 0.117677 -0.296206 0 VAL=3 M V30 10 C 1.526318 0.533001 0.713073 0 VAL=3 M V30 11 N 0.266280 0.315919 0.647894 0 VAL=2 M V30 12 N -0.468319 0.732363 1.753909 0 M V30 13 C -1.811787 0.671083 1.747723 0 VAL=3 M V30 14 O -2.492191 1.224304 2.603513 0 VAL=1 M V30 15 C -2.408534 -0.137526 0.638024 0 VAL=3 M V30 16 C -3.381759 0.457843 -0.104352 0 VAL=3 M V30 17 C -3.993294 -0.242403 -1.187637 0 VAL=3 M V30 18 N -4.856018 0.369985 -2.041616 0 M V30 19 O -5.234204 1.533475 -1.773485 0 VAL=1 M V30 20 O -5.289300 -0.217127 -3.053761 0 VAL=1 M V30 21 C -3.616625 -1.588552 -1.435831 0 VAL=3 M V30 22 C -2.782113 -2.213710 -0.591244 0 VAL=3 M V30 23 C -2.126257 -1.578142 0.546019 0 VAL=3 M V30 24 O -1.398620 -2.195509 1.311101 0 VAL=1 M V30 25 H 5.879768 0.540479 -0.214302 0 M V30 26 H 5.613502 -0.421586 -2.468865 0 M V30 27 H 3.364593 -1.137836 -3.295339 0 M V30 28 H 1.367921 -0.805462 -1.936905 0 M V30 29 H -0.000200 1.316351 2.424905 0 M V30 30 H -3.625632 1.507471 0.082601 0 M V30 31 H -4.071616 -2.082481 -2.276007 0 M V30 32 H -2.517022 -3.246104 -0.712675 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 10 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 9 M V30 7 1 5 6 M V30 8 1 5 25 M V30 9 1 6 7 M V30 10 1 6 26 M V30 11 1 7 8 M V30 12 1 7 27 M V30 13 1 8 9 M V30 14 1 8 28 M V30 15 1 9 10 M V30 16 1 10 11 M V30 17 1 11 12 M V30 18 1 12 13 M V30 19 1 12 29 M V30 20 1 13 14 M V30 21 1 13 15 M V30 22 1 15 16 M V30 23 1 15 23 M V30 24 1 16 17 M V30 25 1 16 30 M V30 26 1 17 18 M V30 27 1 17 21 M V30 28 1 18 19 M V30 29 1 18 20 M V30 30 1 21 22 M V30 31 1 21 31 M V30 32 1 22 23 M V30 33 1 22 32 M V30 34 1 23 24 M V30 END BOND M V30 END CTAB M END [\V3000]

620fd4110f4c4e042a2562f2f15398fe7c64fc13bd2475b200cc7f6bbe419b91

[H]C1NC(C2NC(NC(O)C3([H])C([H])([H])C3([H])[H])C([H])C([H])C2C2C([H])C([H])NC([H])C2[H])C([H])O1

[XYZ] 36 H13 C17 N4 O2 O -2.244 4.129 -1.892 C -2.017 2.982 -1.518 N -2.257 2.528 -0.274 C -1.616 1.525 0.302 C -2.186 0.912 1.457 C -1.539 -0.119 2.073 C -0.294 -0.580 1.583 C 0.308 -1.765 2.184 C 0.258 -1.989 3.568 C 0.789 -3.149 4.101 N 1.357 -4.104 3.364 C 1.405 -3.906 2.045 C 0.903 -2.781 1.422 C 0.250 0.137 0.500 C 1.600 -0.060 -0.029 C 2.103 0.496 -1.170 O 3.401 0.128 -1.297 C 3.647 -0.633 -0.217 N 2.625 -0.775 0.563 N -0.378 1.133 -0.112 C -1.578 1.955 -2.556 C -0.594 2.428 -3.590 C -2.020 2.204 -3.971 H -3.150 1.266 1.805 H -1.994 -0.626 2.920 H -0.177 -1.246 4.229 H 0.761 -3.324 5.174 H 1.864 -4.700 1.459 H 0.960 -2.692 0.344 H 1.673 1.126 -1.930 H 4.634 -1.046 -0.088 H -1.498 0.922 -2.232 H 0.156 1.732 -3.950 H -0.255 3.455 -3.511 H -2.632 3.083 -4.143 H -2.266 1.351 -4.595[\XYZ]

[V2000] ChemNLP 3D 36 39 0 0 0 0 0 0 0 0999 V2000 -2.2444 4.1290 -1.8922 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.0170 2.9820 -1.5182 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.2565 2.5285 -0.2738 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.6165 1.5254 0.3022 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.1862 0.9121 1.4571 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.5389 -0.1194 2.0726 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.2940 -0.5804 1.5833 C 0 0 0 0 0 3 0 0 0 0 0 0 0.3078 -1.7647 2.1842 C 0 0 0 0 0 3 0 0 0 0 0 0 0.2576 -1.9889 3.5683 C 0 0 0 0 0 3 0 0 0 0 0 0 0.7890 -3.1486 4.1005 C 0 0 0 0 0 3 0 0 0 0 0 0 1.3566 -4.1044 3.3643 N 0 0 0 0 0 2 0 0 0 0 0 0 1.4053 -3.9063 2.0447 C 0 0 0 0 0 3 0 0 0 0 0 0 0.9031 -2.7808 1.4224 C 0 0 0 0 0 3 0 0 0 0 0 0 0.2503 0.1375 0.5000 C 0 0 0 0 0 3 0 0 0 0 0 0 1.6001 -0.0595 -0.0293 C 0 0 0 0 0 3 0 0 0 0 0 0 2.1028 0.4963 -1.1705 C 0 0 0 0 0 3 0 0 0 0 0 0 3.4013 0.1276 -1.2967 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6472 -0.6328 -0.2168 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6254 -0.7746 0.5626 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.3784 1.1335 -0.1118 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.5777 1.9547 -2.5563 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5943 2.4280 -3.5905 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0199 2.2040 -3.9708 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1496 1.2665 1.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9937 -0.6255 2.9201 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1769 -1.2465 4.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7609 -3.3237 5.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8641 -4.7001 1.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9603 -2.6922 0.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6728 1.1262 -1.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6341 -1.0457 -0.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4980 0.9221 -2.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1562 1.7316 -3.9495 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2548 3.4547 -3.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6320 3.0828 -4.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2660 1.3515 -4.5949 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 21 1 0 3 4 1 0 4 5 1 0 4 20 1 0 5 6 1 0 5 24 1 0 6 7 1 0 6 25 1 0 7 8 1 0 7 14 1 0 8 9 1 0 8 13 1 0 9 10 1 0 9 26 1 0 10 11 1 0 10 27 1 0 11 12 1 0 12 13 1 0 12 28 1 0 13 29 1 0 14 15 1 0 14 20 1 0 15 16 1 0 15 19 1 0 16 17 1 0 16 30 1 0 17 18 1 0 18 19 1 0 18 31 1 0 21 22 1 0 21 23 1 0 21 32 1 0 22 23 1 0 22 33 1 0 22 34 1 0 23 35 1 0 23 36 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 36 39 0 0 0 M V30 BEGIN ATOM M V30 1 O -2.244440 4.129044 -1.892165 0 VAL=1 M V30 2 C -2.016951 2.982050 -1.518195 0 VAL=3 M V30 3 N -2.256502 2.528488 -0.273789 0 VAL=2 M V30 4 C -1.616455 1.525436 0.302151 0 VAL=3 M V30 5 C -2.186240 0.912142 1.457142 0 VAL=3 M V30 6 C -1.538912 -0.119352 2.072559 0 VAL=3 M V30 7 C -0.294034 -0.580419 1.583337 0 VAL=3 M V30 8 C 0.307835 -1.764665 2.184197 0 VAL=3 M V30 9 C 0.257579 -1.988927 3.568330 0 VAL=3 M V30 10 C 0.788955 -3.148569 4.100514 0 VAL=3 M V30 11 N 1.356640 -4.104388 3.364301 0 VAL=2 M V30 12 C 1.405251 -3.906322 2.044728 0 VAL=3 M V30 13 C 0.903073 -2.780840 1.422358 0 VAL=3 M V30 14 C 0.250299 0.137471 0.499969 0 VAL=3 M V30 15 C 1.600087 -0.059524 -0.029334 0 VAL=3 M V30 16 C 2.102775 0.496273 -1.170454 0 VAL=3 M V30 17 O 3.401286 0.127582 -1.296679 0 M V30 18 C 3.647188 -0.632769 -0.216806 0 VAL=3 M V30 19 N 2.625381 -0.774619 0.562617 0 VAL=2 M V30 20 N -0.378363 1.133482 -0.111808 0 VAL=2 M V30 21 C -1.577662 1.954662 -2.556349 0 M V30 22 C -0.594350 2.427997 -3.590485 0 M V30 23 C -2.019915 2.204049 -3.970813 0 M V30 24 H -3.149597 1.266475 1.805169 0 M V30 25 H -1.993728 -0.625531 2.920092 0 M V30 26 H -0.176902 -1.246456 4.228627 0 M V30 27 H 0.760871 -3.323688 5.174222 0 M V30 28 H 1.864110 -4.700100 1.458874 0 M V30 29 H 0.960333 -2.692188 0.344168 0 M V30 30 H 1.672839 1.126173 -1.929643 0 M V30 31 H 4.634119 -1.045731 -0.088204 0 M V30 32 H -1.498003 0.922127 -2.231975 0 M V30 33 H 0.156159 1.731566 -3.949529 0 M V30 34 H -0.254808 3.454745 -3.511309 0 M V30 35 H -2.631965 3.082831 -4.143030 0 M V30 36 H -2.265952 1.351498 -4.594873 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 21 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 20 M V30 7 1 5 6 M V30 8 1 5 24 M V30 9 1 6 7 M V30 10 1 6 25 M V30 11 1 7 8 M V30 12 1 7 14 M V30 13 1 8 9 M V30 14 1 8 13 M V30 15 1 9 10 M V30 16 1 9 26 M V30 17 1 10 11 M V30 18 1 10 27 M V30 19 1 11 12 M V30 20 1 12 13 M V30 21 1 12 28 M V30 22 1 13 29 M V30 23 1 14 15 M V30 24 1 14 20 M V30 25 1 15 16 M V30 26 1 15 19 M V30 27 1 16 17 M V30 28 1 16 30 M V30 29 1 17 18 M V30 30 1 18 19 M V30 31 1 18 31 M V30 32 1 21 22 M V30 33 1 21 23 M V30 34 1 21 32 M V30 35 1 22 23 M V30 36 1 22 33 M V30 37 1 22 34 M V30 38 1 23 35 M V30 39 1 23 36 M V30 END BOND M V30 END CTAB M END [\V3000]

57e20237eb1a78329b686431e876d6c8402249d9f26927db4e841685242f0135

[H]C1NC(C2NC(NC(O)C3([H])C([H])([H])C3([H])[H])C([H])C([H])C2C2C([H])C([H])NC([H])C2[H])C([H])O1

[XYZ] 36 H13 C17 N4 O2 O -2.168 4.215 -1.652 C -2.032 3.003 -1.451 N -2.207 2.265 -0.359 C -1.585 1.315 0.234 C -2.158 0.744 1.354 C -1.610 -0.319 1.999 C -0.430 -0.793 1.485 C 0.254 -1.782 2.267 C 0.234 -1.820 3.678 C 0.769 -2.971 4.336 N 1.311 -4.026 3.696 C 1.434 -3.805 2.387 C 0.953 -2.811 1.648 C 0.242 0.014 0.534 C 1.551 -0.194 -0.041 C 2.019 0.720 -0.943 O 3.225 0.404 -1.401 C 3.542 -0.752 -0.757 N 2.536 -1.164 -0.098 N -0.226 1.090 -0.103 C -1.500 2.164 -2.623 C -0.657 3.030 -3.536 C -1.612 2.048 -4.079 H -3.166 1.110 1.619 H -2.102 -0.747 2.855 H -0.167 -1.006 4.291 H 0.741 -3.094 5.378 H 1.943 -4.612 1.914 H 0.974 -2.878 0.534 H 1.572 1.556 -1.400 H 4.206 -1.419 -1.319 H -1.125 1.141 -2.324 H 0.436 2.785 -3.480 H -0.932 4.099 -3.669 H -2.470 2.384 -4.624 H -1.108 1.237 -4.527[\XYZ]

[V2000] ChemNLP 3D 36 39 0 0 0 0 0 0 0 0999 V2000 -2.1684 4.2148 -1.6517 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.0324 3.0031 -1.4511 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.2069 2.2647 -0.3588 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.5851 1.3154 0.2345 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.1581 0.7442 1.3545 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.6102 -0.3186 1.9992 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.4303 -0.7929 1.4853 C 0 0 0 0 0 3 0 0 0 0 0 0 0.2543 -1.7823 2.2672 C 0 0 0 0 0 3 0 0 0 0 0 0 0.2339 -1.8204 3.6781 C 0 0 0 0 0 3 0 0 0 0 0 0 0.7688 -2.9713 4.3356 C 0 0 0 0 0 3 0 0 0 0 0 0 1.3107 -4.0257 3.6963 N 0 0 0 0 0 2 0 0 0 0 0 0 1.4336 -3.8052 2.3874 C 0 0 0 0 0 3 0 0 0 0 0 0 0.9532 -2.8105 1.6478 C 0 0 0 0 0 3 0 0 0 0 0 0 0.2423 0.0136 0.5340 C 0 0 0 0 0 3 0 0 0 0 0 0 1.5509 -0.1941 -0.0408 C 0 0 0 0 0 3 0 0 0 0 0 0 2.0191 0.7198 -0.9429 C 0 0 0 0 0 3 0 0 0 0 0 0 3.2255 0.4044 -1.4013 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5418 -0.7518 -0.7570 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5364 -1.1637 -0.0985 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.2265 1.0897 -0.1030 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.5004 2.1642 -2.6234 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6565 3.0297 -3.5356 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6119 2.0483 -4.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1657 1.1097 1.6188 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1022 -0.7475 2.8550 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1666 -1.0061 4.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7409 -3.0939 5.3784 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9428 -4.6121 1.9139 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9738 -2.8779 0.5337 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5719 1.5555 -1.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2062 -1.4191 -1.3193 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1249 1.1413 -2.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4363 2.7853 -3.4797 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9320 4.0985 -3.6691 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4697 2.3837 -4.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1082 1.2375 -4.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 21 1 0 3 4 1 0 4 5 1 0 4 20 1 0 5 6 1 0 5 24 1 0 6 7 1 0 6 25 1 0 7 8 1 0 7 14 1 0 8 9 1 0 8 13 1 0 9 10 1 0 9 26 1 0 10 11 1 0 10 27 1 0 11 12 1 0 12 13 1 0 12 28 1 0 13 29 1 0 14 15 1 0 14 20 1 0 15 16 1 0 15 19 1 0 16 17 1 0 16 30 1 0 17 18 1 0 18 19 1 0 18 31 1 0 21 22 1 0 21 23 1 0 21 32 1 0 22 23 1 0 22 33 1 0 22 34 1 0 23 35 1 0 23 36 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 36 39 0 0 0 M V30 BEGIN ATOM M V30 1 O -2.168393 4.214845 -1.651676 0 VAL=1 M V30 2 C -2.032428 3.003060 -1.451090 0 VAL=3 M V30 3 N -2.206919 2.264653 -0.358835 0 VAL=2 M V30 4 C -1.585074 1.315444 0.234485 0 VAL=3 M V30 5 C -2.158137 0.744227 1.354481 0 VAL=3 M V30 6 C -1.610226 -0.318613 1.999218 0 VAL=3 M V30 7 C -0.430305 -0.792905 1.485269 0 VAL=3 M V30 8 C 0.254344 -1.782307 2.267229 0 VAL=3 M V30 9 C 0.233945 -1.820364 3.678125 0 VAL=3 M V30 10 C 0.768794 -2.971266 4.335573 0 VAL=3 M V30 11 N 1.310664 -4.025680 3.696302 0 VAL=2 M V30 12 C 1.433565 -3.805175 2.387430 0 VAL=3 M V30 13 C 0.953246 -2.810545 1.647767 0 VAL=3 M V30 14 C 0.242343 0.013576 0.534032 0 VAL=3 M V30 15 C 1.550939 -0.194148 -0.040797 0 VAL=3 M V30 16 C 2.019107 0.719809 -0.942929 0 VAL=3 M V30 17 O 3.225461 0.404363 -1.401326 0 M V30 18 C 3.541798 -0.751848 -0.756993 0 VAL=3 M V30 19 N 2.536366 -1.163683 -0.098499 0 VAL=2 M V30 20 N -0.226475 1.089747 -0.102955 0 VAL=2 M V30 21 C -1.500414 2.164187 -2.623408 0 M V30 22 C -0.656544 3.029699 -3.535561 0 M V30 23 C -1.611898 2.048311 -4.078538 0 M V30 24 H -3.165733 1.109680 1.618771 0 M V30 25 H -2.102242 -0.747482 2.854960 0 M V30 26 H -0.166593 -1.006075 4.290771 0 M V30 27 H 0.740938 -3.093865 5.378409 0 M V30 28 H 1.942838 -4.612059 1.913873 0 M V30 29 H 0.973755 -2.877875 0.533675 0 M V30 30 H 1.571931 1.555530 -1.399630 0 M V30 31 H 4.206243 -1.419108 -1.319318 0 M V30 32 H -1.124934 1.141291 -2.324444 0 M V30 33 H 0.436307 2.785269 -3.479692 0 M V30 34 H -0.932034 4.098510 -3.669116 0 M V30 35 H -2.469679 2.383685 -4.624047 0 M V30 36 H -1.108153 1.237489 -4.526799 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 21 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 20 M V30 7 1 5 6 M V30 8 1 5 24 M V30 9 1 6 7 M V30 10 1 6 25 M V30 11 1 7 8 M V30 12 1 7 14 M V30 13 1 8 9 M V30 14 1 8 13 M V30 15 1 9 10 M V30 16 1 9 26 M V30 17 1 10 11 M V30 18 1 10 27 M V30 19 1 11 12 M V30 20 1 12 13 M V30 21 1 12 28 M V30 22 1 13 29 M V30 23 1 14 15 M V30 24 1 14 20 M V30 25 1 15 16 M V30 26 1 15 19 M V30 27 1 16 17 M V30 28 1 16 30 M V30 29 1 17 18 M V30 30 1 18 19 M V30 31 1 18 31 M V30 32 1 21 22 M V30 33 1 21 23 M V30 34 1 21 32 M V30 35 1 22 23 M V30 36 1 22 33 M V30 37 1 22 34 M V30 38 1 23 35 M V30 39 1 23 36 M V30 END BOND M V30 END CTAB M END [\V3000]

d9c2d5f0ddf75302320bf32fb81afd01a05444149c8dd6becf083c40be603842

[H]C1NC(C2NC(NC(O)C3([H])C([H])([H])C3([H])[H])C([H])C([H])C2C2C([H])C([H])NC([H])C2[H])C([H])O1

[XYZ] 36 H13 C17 N4 O2 O -1.948 4.093 -1.968 C -1.930 2.937 -1.536 N -2.303 2.614 -0.256 C -1.599 1.763 0.549 C -2.175 1.204 1.736 C -1.590 -0.003 2.221 C -0.333 -0.553 1.683 C 0.338 -1.838 2.099 C 0.042 -2.112 3.454 C 0.488 -3.265 4.026 N 1.247 -4.104 3.356 C 1.604 -3.913 2.085 C 1.146 -2.813 1.407 C 0.190 0.118 0.550 C 1.524 0.062 -0.037 C 2.019 1.150 -0.618 O 3.074 0.785 -1.327 C 3.316 -0.454 -1.025 N 2.475 -0.961 -0.211 N -0.446 1.144 0.050 C -1.645 1.701 -2.503 C -0.274 1.357 -3.119 C -1.335 1.791 -4.020 H -3.003 1.606 2.225 H -2.148 -0.536 2.973 H -0.564 -1.461 3.984 H 0.335 -3.605 5.080 H 2.029 -4.735 1.531 H 1.356 -2.542 0.343 H 1.755 2.203 -0.869 H 4.231 -0.872 -1.537 H -2.167 0.784 -2.255 H 0.117 0.350 -3.072 H 0.527 2.037 -3.106 H -1.238 2.767 -4.346 H -1.852 1.003 -4.595[\XYZ]

[V2000] ChemNLP 3D 36 39 0 0 0 0 0 0 0 0999 V2000 -1.9480 4.0931 -1.9679 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.9299 2.9370 -1.5359 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3031 2.6139 -0.2555 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.5985 1.7631 0.5495 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.1747 1.2037 1.7364 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.5902 -0.0027 2.2214 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.3328 -0.5531 1.6826 C 0 0 0 0 0 3 0 0 0 0 0 0 0.3377 -1.8384 2.0987 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0420 -2.1123 3.4542 C 0 0 0 0 0 3 0 0 0 0 0 0 0.4876 -3.2652 4.0259 C 0 0 0 0 0 3 0 0 0 0 0 0 1.2467 -4.1044 3.3557 N 0 0 0 0 0 2 0 0 0 0 0 0 1.6042 -3.9134 2.0852 C 0 0 0 0 0 3 0 0 0 0 0 0 1.1461 -2.8131 1.4067 C 0 0 0 0 0 3 0 0 0 0 0 0 0.1902 0.1180 0.5501 C 0 0 0 0 0 3 0 0 0 0 0 0 1.5243 0.0616 -0.0366 C 0 0 0 0 0 3 0 0 0 0 0 0 2.0194 1.1496 -0.6180 C 0 0 0 0 0 3 0 0 0 0 0 0 3.0735 0.7853 -1.3270 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3160 -0.4545 -1.0252 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4753 -0.9614 -0.2114 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.4463 1.1436 0.0502 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.6448 1.7013 -2.5027 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2739 1.3574 -3.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3347 1.7912 -4.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0033 1.6062 2.2248 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1482 -0.5357 2.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5639 -1.4606 3.9835 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3353 -3.6048 5.0797 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0287 -4.7349 1.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3560 -2.5422 0.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7545 2.2029 -0.8686 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2307 -0.8718 -1.5367 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1671 0.7842 -2.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1169 0.3503 -3.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5267 2.0365 -3.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2379 2.7671 -4.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8521 1.0025 -4.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 21 1 0 3 4 1 0 4 5 1 0 4 20 1 0 5 6 1 0 5 24 1 0 6 7 1 0 6 25 1 0 7 8 1 0 7 14 1 0 8 9 1 0 8 13 1 0 9 10 1 0 9 26 1 0 10 11 1 0 10 27 1 0 11 12 1 0 12 13 1 0 12 28 1 0 13 29 1 0 14 15 1 0 14 20 1 0 15 16 1 0 15 19 1 0 16 17 1 0 16 30 1 0 17 18 1 0 18 19 1 0 18 31 1 0 21 22 1 0 21 23 1 0 21 32 1 0 22 23 1 0 22 33 1 0 22 34 1 0 23 35 1 0 23 36 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 36 39 0 0 0 M V30 BEGIN ATOM M V30 1 O -1.947968 4.093126 -1.967889 0 VAL=1 M V30 2 C -1.929912 2.937042 -1.535916 0 VAL=3 M V30 3 N -2.303081 2.613852 -0.255523 0 VAL=2 M V30 4 C -1.598533 1.763059 0.549460 0 VAL=3 M V30 5 C -2.174688 1.203682 1.736361 0 VAL=3 M V30 6 C -1.590190 -0.002713 2.221411 0 VAL=3 M V30 7 C -0.332792 -0.553125 1.682645 0 VAL=3 M V30 8 C 0.337702 -1.838421 2.098688 0 VAL=3 M V30 9 C 0.042046 -2.112276 3.454203 0 VAL=3 M V30 10 C 0.487588 -3.265216 4.025897 0 VAL=3 M V30 11 N 1.246720 -4.104430 3.355700 0 VAL=2 M V30 12 C 1.604242 -3.913410 2.085200 0 VAL=3 M V30 13 C 1.146093 -2.813080 1.406662 0 VAL=3 M V30 14 C 0.190225 0.118006 0.550143 0 VAL=3 M V30 15 C 1.524309 0.061602 -0.036596 0 VAL=3 M V30 16 C 2.019391 1.149568 -0.617978 0 VAL=3 M V30 17 O 3.073533 0.785271 -1.326969 0 M V30 18 C 3.315992 -0.454450 -1.025197 0 VAL=3 M V30 19 N 2.475256 -0.961419 -0.211371 0 VAL=2 M V30 20 N -0.446305 1.143571 0.050151 0 VAL=2 M V30 21 C -1.644806 1.701328 -2.502724 0 M V30 22 C -0.273925 1.357416 -3.118554 0 M V30 23 C -1.334738 1.791172 -4.020462 0 M V30 24 H -3.003251 1.606182 2.224837 0 M V30 25 H -2.148220 -0.535660 2.972988 0 M V30 26 H -0.563917 -1.460579 3.983545 0 M V30 27 H 0.335259 -3.604788 5.079726 0 M V30 28 H 2.028740 -4.734896 1.531130 0 M V30 29 H 1.356029 -2.542211 0.343211 0 M V30 30 H 1.754545 2.202871 -0.868577 0 M V30 31 H 4.230687 -0.871811 -1.536714 0 M V30 32 H -2.167068 0.784203 -2.254890 0 M V30 33 H 0.116933 0.350271 -3.072130 0 M V30 34 H 0.526674 2.036530 -3.105873 0 M V30 35 H -1.237913 2.767067 -4.346197 0 M V30 36 H -1.852096 1.002548 -4.595012 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 21 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 20 M V30 7 1 5 6 M V30 8 1 5 24 M V30 9 1 6 7 M V30 10 1 6 25 M V30 11 1 7 8 M V30 12 1 7 14 M V30 13 1 8 9 M V30 14 1 8 13 M V30 15 1 9 10 M V30 16 1 9 26 M V30 17 1 10 11 M V30 18 1 10 27 M V30 19 1 11 12 M V30 20 1 12 13 M V30 21 1 12 28 M V30 22 1 13 29 M V30 23 1 14 15 M V30 24 1 14 20 M V30 25 1 15 16 M V30 26 1 15 19 M V30 27 1 16 17 M V30 28 1 16 30 M V30 29 1 17 18 M V30 30 1 18 19 M V30 31 1 18 31 M V30 32 1 21 22 M V30 33 1 21 23 M V30 34 1 21 32 M V30 35 1 22 23 M V30 36 1 22 33 M V30 37 1 22 34 M V30 38 1 23 35 M V30 39 1 23 36 M V30 END BOND M V30 END CTAB M END [\V3000]

28aad7da72364bba03fd746f32f09e497413a20cd99867aa2d809d343ea32633

[H]C1NC(C2NC(NC(O)C3([H])C([H])([H])C3([H])[H])C([H])C([H])C2C2C([H])C([H])NC([H])C2[H])C([H])O1

[XYZ] 36 H13 C17 N4 O2 O -2.566 3.806 -2.042 C -2.141 2.761 -1.554 N -2.395 2.403 -0.295 C -1.540 1.672 0.448 C -2.091 0.989 1.609 C -1.448 -0.037 2.161 C -0.123 -0.352 1.745 C 0.502 -1.606 2.066 C 0.624 -1.989 3.423 C 0.602 -3.303 3.946 N 0.829 -4.305 3.095 C 1.180 -3.947 1.872 C 0.951 -2.650 1.251 C 0.414 0.532 0.733 C 1.586 0.208 0.110 C 1.976 0.672 -1.106 O 3.042 -0.031 -1.514 C 3.499 -0.580 -0.351 N 2.621 -0.622 0.628 N -0.281 1.517 0.199 C -1.323 1.779 -2.447 C -0.316 2.339 -3.374 C -1.546 1.654 -3.932 H -3.070 1.411 1.729 H -1.883 -0.550 2.986 H 0.477 -1.215 4.170 H 0.618 -3.514 5.035 H 1.433 -4.657 1.046 H 1.331 -2.504 0.325 H 1.525 1.380 -1.871 H 4.434 -1.103 -0.393 H -1.279 0.826 -1.946 H 0.664 1.851 -3.470 H -0.234 3.450 -3.566 H -2.296 2.240 -4.437 H -1.391 0.688 -4.445[\XYZ]

[V2000] ChemNLP 3D 36 39 0 0 0 0 0 0 0 0999 V2000 -2.5658 3.8057 -2.0424 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.1409 2.7606 -1.5541 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3946 2.4032 -0.2948 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.5398 1.6717 0.4478 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.0913 0.9885 1.6092 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.4485 -0.0370 2.1609 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.1227 -0.3521 1.7446 C 0 0 0 0 0 3 0 0 0 0 0 0 0.5020 -1.6055 2.0656 C 0 0 0 0 0 3 0 0 0 0 0 0 0.6237 -1.9891 3.4233 C 0 0 0 0 0 3 0 0 0 0 0 0 0.6021 -3.3031 3.9455 C 0 0 0 0 0 3 0 0 0 0 0 0 0.8287 -4.3054 3.0952 N 0 0 0 0 0 2 0 0 0 0 0 0 1.1803 -3.9472 1.8719 C 0 0 0 0 0 3 0 0 0 0 0 0 0.9511 -2.6501 1.2508 C 0 0 0 0 0 3 0 0 0 0 0 0 0.4138 0.5319 0.7327 C 0 0 0 0 0 3 0 0 0 0 0 0 1.5864 0.2079 0.1097 C 0 0 0 0 0 3 0 0 0 0 0 0 1.9758 0.6720 -1.1058 C 0 0 0 0 0 3 0 0 0 0 0 0 3.0418 -0.0311 -1.5143 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 -0.5797 -0.3511 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6211 -0.6221 0.6281 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.2810 1.5166 0.1992 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.3232 1.7787 -2.4466 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3164 2.3390 -3.3736 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5465 1.6539 -3.9318 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0697 1.4107 1.7289 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8832 -0.5497 2.9856 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4769 -1.2151 4.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6177 -3.5141 5.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4332 -4.6566 1.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3313 -2.5042 0.3248 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5246 1.3798 -1.8712 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4341 -1.1028 -0.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2794 0.8259 -1.9457 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6641 1.8513 -3.4701 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2335 3.4496 -3.5658 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2964 2.2398 -4.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3906 0.6878 -4.4448 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 21 1 0 3 4 1 0 4 5 1 0 4 20 1 0 5 6 1 0 5 24 1 0 6 7 1 0 6 25 1 0 7 8 1 0 7 14 1 0 8 9 1 0 8 13 1 0 9 10 1 0 9 26 1 0 10 11 1 0 10 27 1 0 11 12 1 0 12 13 1 0 12 28 1 0 13 29 1 0 14 15 1 0 14 20 1 0 15 16 1 0 15 19 1 0 16 17 1 0 16 30 1 0 17 18 1 0 18 19 1 0 18 31 1 0 21 22 1 0 21 23 1 0 21 32 1 0 22 23 1 0 22 33 1 0 22 34 1 0 23 35 1 0 23 36 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 36 39 0 0 0 M V30 BEGIN ATOM M V30 1 O -2.565838 3.805709 -2.042360 0 VAL=1 M V30 2 C -2.140929 2.760630 -1.554058 0 VAL=3 M V30 3 N -2.394643 2.403179 -0.294825 0 VAL=2 M V30 4 C -1.539787 1.671651 0.447775 0 VAL=3 M V30 5 C -2.091324 0.988502 1.609195 0 VAL=3 M V30 6 C -1.448479 -0.036962 2.160850 0 VAL=3 M V30 7 C -0.122667 -0.352106 1.744556 0 VAL=3 M V30 8 C 0.501995 -1.605537 2.065554 0 VAL=3 M V30 9 C 0.623726 -1.989133 3.423340 0 VAL=3 M V30 10 C 0.602099 -3.303143 3.945506 0 VAL=3 M V30 11 N 0.828697 -4.305366 3.095154 0 VAL=2 M V30 12 C 1.180251 -3.947153 1.871918 0 VAL=3 M V30 13 C 0.951135 -2.650083 1.250837 0 VAL=3 M V30 14 C 0.413774 0.531919 0.732704 0 VAL=3 M V30 15 C 1.586362 0.207912 0.109656 0 VAL=3 M V30 16 C 1.975796 0.672030 -1.105761 0 VAL=3 M V30 17 O 3.041803 -0.031133 -1.514278 0 M V30 18 C 3.498996 -0.579681 -0.351119 0 VAL=3 M V30 19 N 2.621055 -0.622087 0.628091 0 VAL=2 M V30 20 N -0.281034 1.516607 0.199229 0 VAL=2 M V30 21 C -1.323199 1.778723 -2.446585 0 M V30 22 C -0.316402 2.339038 -3.373559 0 M V30 23 C -1.546461 1.653919 -3.931781 0 M V30 24 H -3.069706 1.410691 1.728895 0 M V30 25 H -1.883166 -0.549746 2.985571 0 M V30 26 H 0.476934 -1.215120 4.170090 0 M V30 27 H 0.617668 -3.514065 5.034803 0 M V30 28 H 1.433227 -4.656606 1.046021 0 M V30 29 H 1.331337 -2.504152 0.324779 0 M V30 30 H 1.524560 1.379793 -1.871172 0 M V30 31 H 4.434077 -1.102842 -0.393375 0 M V30 32 H -1.279400 0.825856 -1.945695 0 M V30 33 H 0.664092 1.851306 -3.470084 0 M V30 34 H -0.233506 3.449648 -3.565808 0 M V30 35 H -2.296372 2.239769 -4.437346 0 M V30 36 H -1.390598 0.687833 -4.444843 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 21 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 20 M V30 7 1 5 6 M V30 8 1 5 24 M V30 9 1 6 7 M V30 10 1 6 25 M V30 11 1 7 8 M V30 12 1 7 14 M V30 13 1 8 9 M V30 14 1 8 13 M V30 15 1 9 10 M V30 16 1 9 26 M V30 17 1 10 11 M V30 18 1 10 27 M V30 19 1 11 12 M V30 20 1 12 13 M V30 21 1 12 28 M V30 22 1 13 29 M V30 23 1 14 15 M V30 24 1 14 20 M V30 25 1 15 16 M V30 26 1 15 19 M V30 27 1 16 17 M V30 28 1 16 30 M V30 29 1 17 18 M V30 30 1 18 19 M V30 31 1 18 31 M V30 32 1 21 22 M V30 33 1 21 23 M V30 34 1 21 32 M V30 35 1 22 23 M V30 36 1 22 33 M V30 37 1 22 34 M V30 38 1 23 35 M V30 39 1 23 36 M V30 END BOND M V30 END CTAB M END [\V3000]

dc98e464a89c4fdd54a814331afbea166742b4b9e9ef4f61bb3db336222b5520

[H]C1NC(C2NC(NC(O)C3([H])C([H])([H])C3([H])[H])C([H])C([H])C2C2C([H])C([H])NC([H])C2[H])C([H])O1

[XYZ] 36 H13 C17 N4 O2 O -2.163 4.121 -1.980 C -2.011 2.955 -1.564 N -2.160 2.571 -0.274 C -1.513 1.563 0.307 C -2.081 1.008 1.487 C -1.450 0.015 2.147 C -0.222 -0.514 1.641 C 0.304 -1.796 2.160 C 0.238 -2.090 3.543 C 0.655 -3.320 4.034 N 1.239 -4.215 3.266 C 1.378 -3.923 1.936 C 0.913 -2.781 1.356 C 0.324 0.182 0.521 C 1.688 0.013 0.033 C 2.252 0.498 -1.111 O 3.588 0.118 -1.110 C 3.759 -0.587 0.047 N 2.661 -0.723 0.743 N -0.307 1.156 -0.160 C -1.728 1.892 -2.645 C -0.963 2.429 -3.886 C -2.460 2.135 -3.956 H -2.997 1.494 1.814 H -1.918 -0.493 2.974 H -0.137 -1.345 4.277 H 0.571 -3.512 5.088 H 1.792 -4.727 1.367 H 1.057 -2.638 0.307 H 1.925 1.139 -1.906 H 4.746 -1.029 0.193 H -1.520 0.882 -2.327 H -0.253 1.756 -4.394 H -0.744 3.492 -3.813 H -3.119 2.991 -4.035 H -2.792 1.228 -4.533[\XYZ]

[V2000] ChemNLP 3D 36 39 0 0 0 0 0 0 0 0999 V2000 -2.1626 4.1211 -1.9796 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.0106 2.9550 -1.5636 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.1598 2.5713 -0.2743 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.5126 1.5627 0.3069 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.0808 1.0078 1.4870 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.4501 0.0153 2.1470 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.2217 -0.5140 1.6414 C 0 0 0 0 0 3 0 0 0 0 0 0 0.3038 -1.7960 2.1603 C 0 0 0 0 0 3 0 0 0 0 0 0 0.2375 -2.0898 3.5426 C 0 0 0 0 0 3 0 0 0 0 0 0 0.6550 -3.3204 4.0339 C 0 0 0 0 0 3 0 0 0 0 0 0 1.2389 -4.2146 3.2659 N 0 0 0 0 0 2 0 0 0 0 0 0 1.3782 -3.9226 1.9364 C 0 0 0 0 0 3 0 0 0 0 0 0 0.9129 -2.7814 1.3562 C 0 0 0 0 0 3 0 0 0 0 0 0 0.3240 0.1816 0.5213 C 0 0 0 0 0 3 0 0 0 0 0 0 1.6877 0.0128 0.0328 C 0 0 0 0 0 3 0 0 0 0 0 0 2.2523 0.4984 -1.1114 C 0 0 0 0 0 3 0 0 0 0 0 0 3.5877 0.1183 -1.1098 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7588 -0.5868 0.0468 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6611 -0.7234 0.7433 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.3069 1.1561 -0.1595 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.7285 1.8924 -2.6451 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9626 2.4293 -3.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4597 2.1352 -3.9561 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9971 1.4937 1.8142 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9177 -0.4926 2.9736 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1373 -1.3447 4.2768 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5714 -3.5122 5.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7921 -4.7274 1.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0567 -2.6378 0.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9252 1.1387 -1.9062 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7461 -1.0291 0.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5197 0.8824 -2.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2534 1.7555 -4.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7442 3.4915 -3.8129 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1190 2.9913 -4.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7922 1.2283 -4.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 21 1 0 3 4 1 0 4 5 1 0 4 20 1 0 5 6 1 0 5 24 1 0 6 7 1 0 6 25 1 0 7 8 1 0 7 14 1 0 8 9 1 0 8 13 1 0 9 10 1 0 9 26 1 0 10 11 1 0 10 27 1 0 11 12 1 0 12 13 1 0 12 28 1 0 13 29 1 0 14 15 1 0 14 20 1 0 15 16 1 0 15 19 1 0 16 17 1 0 16 30 1 0 17 18 1 0 18 19 1 0 18 31 1 0 21 22 1 0 21 23 1 0 21 32 1 0 22 23 1 0 22 33 1 0 22 34 1 0 23 35 1 0 23 36 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 36 39 0 0 0 M V30 BEGIN ATOM M V30 1 O -2.162585 4.121149 -1.979607 0 VAL=1 M V30 2 C -2.010563 2.954995 -1.563559 0 VAL=3 M V30 3 N -2.159826 2.571280 -0.274318 0 VAL=2 M V30 4 C -1.512570 1.562696 0.306924 0 VAL=3 M V30 5 C -2.080785 1.007847 1.486974 0 VAL=3 M V30 6 C -1.450123 0.015255 2.147017 0 VAL=3 M V30 7 C -0.221655 -0.514008 1.641354 0 VAL=3 M V30 8 C 0.303832 -1.796014 2.160337 0 VAL=3 M V30 9 C 0.237519 -2.089781 3.542615 0 VAL=3 M V30 10 C 0.655042 -3.320442 4.033927 0 VAL=3 M V30 11 N 1.238871 -4.214649 3.265861 0 VAL=2 M V30 12 C 1.378172 -3.922618 1.936390 0 VAL=3 M V30 13 C 0.912945 -2.781351 1.356215 0 VAL=3 M V30 14 C 0.323983 0.181589 0.521274 0 VAL=3 M V30 15 C 1.687729 0.012795 0.032752 0 VAL=3 M V30 16 C 2.252323 0.498431 -1.111398 0 VAL=3 M V30 17 O 3.587716 0.118274 -1.109848 0 M V30 18 C 3.758771 -0.586827 0.046814 0 VAL=3 M V30 19 N 2.661051 -0.723351 0.743257 0 VAL=2 M V30 20 N -0.306889 1.156123 -0.159543 0 VAL=2 M V30 21 C -1.728490 1.892420 -2.645112 0 M V30 22 C -0.962587 2.429270 -3.885996 0 M V30 23 C -2.459678 2.135217 -3.956104 0 M V30 24 H -2.997113 1.493698 1.814151 0 M V30 25 H -1.917675 -0.492566 2.973579 0 M V30 26 H -0.137300 -1.344734 4.276789 0 M V30 27 H 0.571400 -3.512178 5.087959 0 M V30 28 H 1.792059 -4.727359 1.366791 0 M V30 29 H 1.056655 -2.637825 0.307472 0 M V30 30 H 1.925219 1.138656 -1.906217 0 M V30 31 H 4.746079 -1.029077 0.192899 0 M V30 32 H -1.519738 0.882365 -2.326950 0 M V30 33 H -0.253424 1.755545 -4.394485 0 M V30 34 H -0.744236 3.491534 -3.812891 0 M V30 35 H -3.118956 2.991276 -4.035154 0 M V30 36 H -2.792161 1.228289 -4.532582 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 21 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 20 M V30 7 1 5 6 M V30 8 1 5 24 M V30 9 1 6 7 M V30 10 1 6 25 M V30 11 1 7 8 M V30 12 1 7 14 M V30 13 1 8 9 M V30 14 1 8 13 M V30 15 1 9 10 M V30 16 1 9 26 M V30 17 1 10 11 M V30 18 1 10 27 M V30 19 1 11 12 M V30 20 1 12 13 M V30 21 1 12 28 M V30 22 1 13 29 M V30 23 1 14 15 M V30 24 1 14 20 M V30 25 1 15 16 M V30 26 1 15 19 M V30 27 1 16 17 M V30 28 1 16 30 M V30 29 1 17 18 M V30 30 1 18 19 M V30 31 1 18 31 M V30 32 1 21 22 M V30 33 1 21 23 M V30 34 1 21 32 M V30 35 1 22 23 M V30 36 1 22 33 M V30 37 1 22 34 M V30 38 1 23 35 M V30 39 1 23 36 M V30 END BOND M V30 END CTAB M END [\V3000]

c61a2b396ddd99c081810b947e20ea959b00aa569be5ccf81d64f09292dc2a51

[H]C1NC(C2NC(NC(O)C3([H])C([H])([H])C3([H])[H])C([H])C([H])C2C2C([H])C([H])NC([H])C2[H])C([H])O1

[XYZ] 36 H13 C17 N4 O2 O -2.343 4.055 -1.983 C -2.079 2.969 -1.503 N -2.220 2.632 -0.200 C -1.576 1.619 0.354 C -2.110 1.047 1.552 C -1.399 0.055 2.158 C -0.253 -0.527 1.588 C 0.296 -1.743 2.138 C 0.120 -2.079 3.509 C 0.620 -3.268 3.967 N 1.267 -4.146 3.197 C 1.450 -3.853 1.877 C 0.949 -2.665 1.338 C 0.273 0.184 0.490 C 1.622 -0.069 -0.069 C 2.125 0.306 -1.316 O 3.457 0.021 -1.260 C 3.732 -0.509 -0.041 N 2.663 -0.568 0.729 N -0.345 1.176 -0.096 C -1.709 1.841 -2.498 C -0.608 2.226 -3.430 C -2.015 2.062 -3.971 H -3.045 1.428 1.990 H -1.763 -0.494 3.014 H -0.252 -1.370 4.252 H 0.487 -3.597 5.028 H 2.024 -4.526 1.262 H 1.131 -2.418 0.258 H 1.712 0.696 -2.262 H 4.722 -0.829 0.215 H -1.787 0.793 -2.159 H 0.115 1.516 -3.809 H -0.317 3.275 -3.331 H -2.536 2.962 -4.291 H -2.219 1.162 -4.588[\XYZ]

[V2000] ChemNLP 3D 36 39 0 0 0 0 0 0 0 0999 V2000 -2.3428 4.0548 -1.9828 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.0788 2.9693 -1.5031 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.2199 2.6316 -0.2001 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.5755 1.6193 0.3544 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.1104 1.0471 1.5518 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.3987 0.0555 2.1584 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.2530 -0.5275 1.5878 C 0 0 0 0 0 3 0 0 0 0 0 0 0.2959 -1.7429 2.1385 C 0 0 0 0 0 3 0 0 0 0 0 0 0.1195 -2.0786 3.5092 C 0 0 0 0 0 3 0 0 0 0 0 0 0.6204 -3.2680 3.9666 C 0 0 0 0 0 3 0 0 0 0 0 0 1.2670 -4.1462 3.1966 N 0 0 0 0 0 2 0 0 0 0 0 0 1.4501 -3.8533 1.8766 C 0 0 0 0 0 3 0 0 0 0 0 0 0.9494 -2.6650 1.3382 C 0 0 0 0 0 3 0 0 0 0 0 0 0.2734 0.1837 0.4897 C 0 0 0 0 0 3 0 0 0 0 0 0 1.6222 -0.0692 -0.0686 C 0 0 0 0 0 3 0 0 0 0 0 0 2.1248 0.3062 -1.3159 C 0 0 0 0 0 3 0 0 0 0 0 0 3.4574 0.0208 -1.2599 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7317 -0.5087 -0.0406 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6625 -0.5679 0.7287 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.3453 1.1759 -0.0962 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.7092 1.8411 -2.4976 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6079 2.2257 -3.4301 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0154 2.0622 -3.9711 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0448 1.4279 1.9901 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7626 -0.4938 3.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2517 -1.3703 4.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4871 -3.5966 5.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0239 -4.5260 1.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1314 -2.4184 0.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7117 0.6964 -2.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7219 -0.8294 0.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7869 0.7927 -2.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1150 1.5157 -3.8086 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3173 3.2750 -3.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5356 2.9621 -4.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2194 1.1616 -4.5882 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 21 1 0 3 4 1 0 4 5 1 0 4 20 1 0 5 6 1 0 5 24 1 0 6 7 1 0 6 25 1 0 7 8 1 0 7 14 1 0 8 9 1 0 8 13 1 0 9 10 1 0 9 26 1 0 10 11 1 0 10 27 1 0 11 12 1 0 12 13 1 0 12 28 1 0 13 29 1 0 14 15 1 0 14 20 1 0 15 16 1 0 15 19 1 0 16 17 1 0 16 30 1 0 17 18 1 0 18 19 1 0 18 31 1 0 21 22 1 0 21 23 1 0 21 32 1 0 22 23 1 0 22 33 1 0 22 34 1 0 23 35 1 0 23 36 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 36 39 0 0 0 M V30 BEGIN ATOM M V30 1 O -2.342779 4.054831 -1.982793 0 VAL=1 M V30 2 C -2.078820 2.969312 -1.503098 0 VAL=3 M V30 3 N -2.219932 2.631623 -0.200058 0 VAL=2 M V30 4 C -1.575535 1.619315 0.354393 0 VAL=3 M V30 5 C -2.110389 1.047079 1.551776 0 VAL=3 M V30 6 C -1.398719 0.055466 2.158427 0 VAL=3 M V30 7 C -0.252985 -0.527493 1.587836 0 VAL=3 M V30 8 C 0.295902 -1.742926 2.138468 0 VAL=3 M V30 9 C 0.119535 -2.078577 3.509194 0 VAL=3 M V30 10 C 0.620383 -3.267992 3.966612 0 VAL=3 M V30 11 N 1.266979 -4.146150 3.196616 0 VAL=2 M V30 12 C 1.450095 -3.853331 1.876620 0 VAL=3 M V30 13 C 0.949384 -2.665009 1.338207 0 VAL=3 M V30 14 C 0.273355 0.183688 0.489666 0 VAL=3 M V30 15 C 1.622233 -0.069165 -0.068606 0 VAL=3 M V30 16 C 2.124772 0.306168 -1.315860 0 VAL=3 M V30 17 O 3.457413 0.020770 -1.259882 0 M V30 18 C 3.731669 -0.508672 -0.040626 0 VAL=3 M V30 19 N 2.662522 -0.567909 0.728698 0 VAL=2 M V30 20 N -0.345280 1.175935 -0.096242 0 VAL=2 M V30 21 C -1.709210 1.841118 -2.497610 0 M V30 22 C -0.607880 2.225702 -3.430123 0 M V30 23 C -2.015409 2.062152 -3.971061 0 M V30 24 H -3.044767 1.427864 1.990144 0 M V30 25 H -1.762565 -0.493790 3.014375 0 M V30 26 H -0.251692 -1.370330 4.252468 0 M V30 27 H 0.487135 -3.596553 5.028185 0 M V30 28 H 2.023912 -4.525951 1.261840 0 M V30 29 H 1.131401 -2.418360 0.257932 0 M V30 30 H 1.711652 0.696398 -2.262161 0 M V30 31 H 4.721858 -0.829401 0.214606 0 M V30 32 H -1.786893 0.792748 -2.158830 0 M V30 33 H 0.115016 1.515674 -3.808574 0 M V30 34 H -0.317314 3.275000 -3.331434 0 M V30 35 H -2.535597 2.962051 -4.291470 0 M V30 36 H -2.219369 1.161592 -4.588227 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 21 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 20 M V30 7 1 5 6 M V30 8 1 5 24 M V30 9 1 6 7 M V30 10 1 6 25 M V30 11 1 7 8 M V30 12 1 7 14 M V30 13 1 8 9 M V30 14 1 8 13 M V30 15 1 9 10 M V30 16 1 9 26 M V30 17 1 10 11 M V30 18 1 10 27 M V30 19 1 11 12 M V30 20 1 12 13 M V30 21 1 12 28 M V30 22 1 13 29 M V30 23 1 14 15 M V30 24 1 14 20 M V30 25 1 15 16 M V30 26 1 15 19 M V30 27 1 16 17 M V30 28 1 16 30 M V30 29 1 17 18 M V30 30 1 18 19 M V30 31 1 18 31 M V30 32 1 21 22 M V30 33 1 21 23 M V30 34 1 21 32 M V30 35 1 22 23 M V30 36 1 22 33 M V30 37 1 22 34 M V30 38 1 23 35 M V30 39 1 23 36 M V30 END BOND M V30 END CTAB M END [\V3000]

fec80e5fb25d96025c5e36b8f8db711d7afd2d2bf9f54695af83f3e7cb097c33

[H].[H]C1NC(C2NC(NC(O)C3([H])C([H])([H])C3([H])[H])C([H])C([H])C2C2C([H])C([H])NC([H])C2[H])CO1

[XYZ] 36 H13 C17 N4 O2 O -2.317 4.062 -1.911 C -2.094 2.951 -1.512 N -2.306 2.579 -0.207 C -1.524 1.674 0.391 C -2.018 1.166 1.615 C -1.440 0.063 2.194 C -0.247 -0.425 1.680 C 0.247 -1.728 2.146 C -0.098 -2.227 3.499 C 0.400 -3.436 3.963 N 1.251 -4.239 3.187 C 1.646 -3.737 1.903 C 1.049 -2.613 1.362 C 0.321 0.227 0.521 C 1.677 -0.078 -0.127 C 2.100 0.161 -1.462 O 3.487 -0.076 -1.391 C 3.819 -0.372 -0.058 N 2.787 -0.323 0.798 N -0.337 1.202 -0.060 C -1.847 1.845 -2.553 C -0.547 1.985 -3.433 C -2.054 2.187 -4.002 H -2.911 1.521 2.072 H -1.993 -0.383 3.023 H -0.815 -1.728 4.222 H 0.078 -3.875 4.961 H 2.379 -4.320 1.187 H 1.341 -2.390 0.339 H 1.595 0.299 -2.626 H 4.827 -0.626 0.320 H -2.039 0.835 -2.097 H -0.029 0.939 -3.562 H 0.064 2.880 -3.534 H -2.424 3.203 -4.239 H -2.546 1.376 -4.584[\XYZ]

[V2000] ChemNLP 3D 36 38 0 0 0 0 0 0 0 0999 V2000 -2.3167 4.0620 -1.9114 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.0942 2.9514 -1.5119 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3056 2.5788 -0.2069 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.5236 1.6736 0.3912 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.0184 1.1665 1.6154 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.4398 0.0625 2.1941 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.2469 -0.4252 1.6800 C 0 0 0 0 0 3 0 0 0 0 0 0 0.2471 -1.7279 2.1464 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.0984 -2.2273 3.4989 C 0 0 0 0 0 3 0 0 0 0 0 0 0.4003 -3.4356 3.9628 C 0 0 0 0 0 3 0 0 0 0 0 0 1.2510 -4.2388 3.1866 N 0 0 0 0 0 2 0 0 0 0 0 0 1.6459 -3.7367 1.9026 C 0 0 0 0 0 3 0 0 0 0 0 0 1.0494 -2.6127 1.3618 C 0 0 0 0 0 3 0 0 0 0 0 0 0.3207 0.2267 0.5214 C 0 0 0 0 0 3 0 0 0 0 0 0 1.6770 -0.0781 -0.1269 C 0 0 0 0 0 3 0 0 0 0 0 0 2.1005 0.1609 -1.4615 C 0 0 0 0 0 2 0 0 0 0 0 0 3.4869 -0.0763 -1.3913 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8189 -0.3715 -0.0580 C 0 0 0 0 0 3 0 0 0 0 0 0 2.7869 -0.3230 0.7983 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.3367 1.2020 -0.0596 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.8475 1.8451 -2.5534 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5471 1.9846 -3.4331 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0535 2.1866 -4.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9110 1.5213 2.0715 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9930 -0.3832 3.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8147 -1.7276 4.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0781 -3.8746 4.9614 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3793 -4.3199 1.1867 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3407 -2.3898 0.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5954 0.2986 -2.6262 H 0 0 0 0 0 15 0 0 0 0 0 0 4.8271 -0.6257 0.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0389 0.8347 -2.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0287 0.9385 -3.5622 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0637 2.8797 -3.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4244 3.2026 -4.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5460 1.3763 -4.5842 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 21 1 0 3 4 1 0 4 5 1 0 4 20 1 0 5 6 1 0 5 24 1 0 6 7 1 0 6 25 1 0 7 8 1 0 7 14 1 0 8 9 1 0 8 13 1 0 9 10 1 0 9 26 1 0 10 11 1 0 10 27 1 0 11 12 1 0 12 13 1 0 12 28 1 0 13 29 1 0 14 15 1 0 14 20 1 0 15 16 1 0 15 19 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 31 1 0 21 22 1 0 21 23 1 0 21 32 1 0 22 23 1 0 22 33 1 0 22 34 1 0 23 35 1 0 23 36 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 36 38 0 0 0 M V30 BEGIN ATOM M V30 1 O -2.316734 4.062004 -1.911411 0 VAL=1 M V30 2 C -2.094222 2.951371 -1.511939 0 VAL=3 M V30 3 N -2.305594 2.578840 -0.206930 0 VAL=2 M V30 4 C -1.523643 1.673631 0.391203 0 VAL=3 M V30 5 C -2.018385 1.166454 1.615386 0 VAL=3 M V30 6 C -1.439843 0.062535 2.194092 0 VAL=3 M V30 7 C -0.246871 -0.425244 1.680013 0 VAL=3 M V30 8 C 0.247082 -1.727887 2.146402 0 VAL=3 M V30 9 C -0.098371 -2.227318 3.498937 0 VAL=3 M V30 10 C 0.400340 -3.435641 3.962786 0 VAL=3 M V30 11 N 1.250991 -4.238797 3.186587 0 VAL=2 M V30 12 C 1.645945 -3.736688 1.902607 0 VAL=3 M V30 13 C 1.049396 -2.612703 1.361849 0 VAL=3 M V30 14 C 0.320676 0.226740 0.521397 0 VAL=3 M V30 15 C 1.676967 -0.078092 -0.126906 0 VAL=3 M V30 16 C 2.100467 0.160889 -1.461524 0 VAL=2 M V30 17 O 3.486947 -0.076311 -1.391274 0 M V30 18 C 3.818916 -0.371534 -0.057974 0 VAL=3 M V30 19 N 2.786914 -0.323023 0.798314 0 VAL=2 M V30 20 N -0.336716 1.202018 -0.059638 0 VAL=2 M V30 21 C -1.847461 1.845126 -2.553381 0 M V30 22 C -0.547095 1.984630 -3.433106 0 M V30 23 C -2.053519 2.186618 -4.001605 0 M V30 24 H -2.911019 1.521294 2.071543 0 M V30 25 H -1.992992 -0.383227 3.022723 0 M V30 26 H -0.814688 -1.727627 4.221583 0 M V30 27 H 0.078076 -3.874612 4.961360 0 M V30 28 H 2.379329 -4.319915 1.186704 0 M V30 29 H 1.340736 -2.389766 0.339410 0 M V30 30 H 1.595364 0.298635 -2.626235 0 VAL=-1 M V30 31 H 4.827087 -0.625731 0.319690 0 M V30 32 H -2.038930 0.834701 -2.096918 0 M V30 33 H -0.028683 0.938510 -3.562187 0 M V30 34 H 0.063664 2.879675 -3.533810 0 M V30 35 H -2.424393 3.202569 -4.239139 0 M V30 36 H -2.546035 1.376259 -4.584159 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 21 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 20 M V30 7 1 5 6 M V30 8 1 5 24 M V30 9 1 6 7 M V30 10 1 6 25 M V30 11 1 7 8 M V30 12 1 7 14 M V30 13 1 8 9 M V30 14 1 8 13 M V30 15 1 9 10 M V30 16 1 9 26 M V30 17 1 10 11 M V30 18 1 10 27 M V30 19 1 11 12 M V30 20 1 12 13 M V30 21 1 12 28 M V30 22 1 13 29 M V30 23 1 14 15 M V30 24 1 14 20 M V30 25 1 15 16 M V30 26 1 15 19 M V30 27 1 16 17 M V30 28 1 17 18 M V30 29 1 18 19 M V30 30 1 18 31 M V30 31 1 21 22 M V30 32 1 21 23 M V30 33 1 21 32 M V30 34 1 22 23 M V30 35 1 22 33 M V30 36 1 22 34 M V30 37 1 23 35 M V30 38 1 23 36 M V30 END BOND M V30 END CTAB M END [\V3000]

9ca3d454902aede6d14651dbe09dc2196763261ee089f10b6ee961d0866cd87b

[H]C1NC(C2NC(NC(O)C3([H])C([H])([H])C3([H])[H])C([H])C([H])C2C2C([H])C([H])NC([H])C2[H])C([H])O1

[XYZ] 36 H13 C17 N4 O2 O -2.853 4.398 -0.720 C -2.357 3.392 -1.205 N -1.176 2.845 -0.873 C -0.900 1.723 -0.270 C -1.883 0.956 0.445 C -1.510 -0.168 1.118 C -0.159 -0.592 1.123 C 0.239 -1.729 1.932 C 1.453 -1.775 2.641 C 1.761 -2.873 3.418 N 0.960 -3.933 3.554 C -0.203 -3.898 2.900 C -0.601 -2.845 2.100 C 0.735 0.187 0.348 C 2.115 -0.266 0.095 C 2.587 -1.519 -0.162 O 3.917 -1.436 -0.426 C 4.203 -0.127 -0.326 N 3.182 0.606 -0.027 N 0.393 1.276 -0.305 C -2.998 2.793 -2.453 C -2.873 1.335 -2.793 C -2.108 2.347 -3.579 H -2.907 1.310 0.465 H -2.243 -0.726 1.696 H 2.143 -0.940 2.597 H 2.698 -2.909 3.970 H -0.847 -4.768 3.022 H -1.553 -2.896 1.585 H 2.134 -2.495 -0.194 H 5.217 0.195 -0.494 H -3.930 3.284 -2.723 H -3.725 0.853 -3.261 H -2.320 0.694 -2.118 H -1.039 2.407 -3.406 H -2.414 2.560 -4.598[\XYZ]

[V2000] ChemNLP 3D 36 39 0 0 0 0 0 0 0 0999 V2000 -2.8534 4.3984 -0.7203 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.3572 3.3922 -1.2049 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.1758 2.8454 -0.8727 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.8996 1.7227 -0.2699 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.8831 0.9563 0.4452 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.5104 -0.1683 1.1178 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.1591 -0.5917 1.1229 C 0 0 0 0 0 3 0 0 0 0 0 0 0.2389 -1.7291 1.9318 C 0 0 0 0 0 3 0 0 0 0 0 0 1.4535 -1.7754 2.6408 C 0 0 0 0 0 3 0 0 0 0 0 0 1.7613 -2.8733 3.4178 C 0 0 0 0 0 3 0 0 0 0 0 0 0.9595 -3.9333 3.5540 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.2033 -3.8983 2.8998 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.6006 -2.8452 2.1004 C 0 0 0 0 0 3 0 0 0 0 0 0 0.7354 0.1870 0.3483 C 0 0 0 0 0 3 0 0 0 0 0 0 2.1147 -0.2656 0.0950 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5870 -1.5186 -0.1620 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9173 -1.4357 -0.4263 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2029 -0.1268 -0.3257 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1818 0.6061 -0.0267 N 0 0 0 0 0 2 0 0 0 0 0 0 0.3927 1.2762 -0.3052 N 0 0 0 0 0 2 0 0 0 0 0 0 -2.9982 2.7932 -2.4526 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8734 1.3354 -2.7933 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1081 2.3469 -3.5789 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9075 1.3102 0.4646 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2429 -0.7261 1.6958 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1426 -0.9402 2.5974 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6978 -2.9088 3.9705 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8467 -4.7677 3.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5534 -2.8956 1.5848 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1341 -2.4947 -0.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2174 0.1948 -0.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9300 3.2842 -2.7233 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7251 0.8529 -3.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3200 0.6945 -2.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0394 2.4074 -3.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4140 2.5599 -4.5975 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 21 1 0 3 4 1 0 4 5 1 0 4 20 1 0 5 6 1 0 5 24 1 0 6 7 1 0 6 25 1 0 7 8 1 0 7 14 1 0 8 9 1 0 8 13 1 0 9 10 1 0 9 26 1 0 10 11 1 0 10 27 1 0 11 12 1 0 12 13 1 0 12 28 1 0 13 29 1 0 14 15 1 0 14 20 1 0 15 16 1 0 15 19 1 0 16 17 1 0 16 30 1 0 17 18 1 0 18 19 1 0 18 31 1 0 21 22 1 0 21 23 1 0 21 32 1 0 22 23 1 0 22 33 1 0 22 34 1 0 23 35 1 0 23 36 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 36 39 0 0 0 M V30 BEGIN ATOM M V30 1 O -2.853385 4.398400 -0.720303 0 VAL=1 M V30 2 C -2.357224 3.392176 -1.204864 0 VAL=3 M V30 3 N -1.175805 2.845381 -0.872695 0 VAL=2 M V30 4 C -0.899607 1.722653 -0.269865 0 VAL=3 M V30 5 C -1.883146 0.956280 0.445229 0 VAL=3 M V30 6 C -1.510419 -0.168347 1.117806 0 VAL=3 M V30 7 C -0.159088 -0.591708 1.122896 0 VAL=3 M V30 8 C 0.238879 -1.729108 1.931793 0 VAL=3 M V30 9 C 1.453497 -1.775429 2.640772 0 VAL=3 M V30 10 C 1.761265 -2.873323 3.417778 0 VAL=3 M V30 11 N 0.959527 -3.933312 3.553997 0 VAL=2 M V30 12 C -0.203327 -3.898345 2.899768 0 VAL=3 M V30 13 C -0.600650 -2.845200 2.100361 0 VAL=3 M V30 14 C 0.735399 0.187029 0.348343 0 VAL=3 M V30 15 C 2.114660 -0.265596 0.094998 0 VAL=3 M V30 16 C 2.587023 -1.518621 -0.161972 0 VAL=3 M V30 17 O 3.917259 -1.435724 -0.426318 0 M V30 18 C 4.202862 -0.126772 -0.325697 0 VAL=3 M V30 19 N 3.181795 0.606139 -0.026704 0 VAL=2 M V30 20 N 0.392651 1.276244 -0.305162 0 VAL=2 M V30 21 C -2.998169 2.793173 -2.452584 0 M V30 22 C -2.873404 1.335439 -2.793328 0 M V30 23 C -2.108071 2.346851 -3.578922 0 M V30 24 H -2.907494 1.310243 0.464648 0 M V30 25 H -2.242906 -0.726109 1.695750 0 M V30 26 H 2.142631 -0.940243 2.597371 0 M V30 27 H 2.697830 -2.908845 3.970461 0 M V30 28 H -0.846720 -4.767689 3.021532 0 M V30 29 H -1.553367 -2.895638 1.584805 0 M V30 30 H 2.134111 -2.494691 -0.193673 0 M V30 31 H 5.217413 0.194797 -0.493868 0 M V30 32 H -3.929980 3.284157 -2.723341 0 M V30 33 H -3.725082 0.852908 -3.261127 0 M V30 34 H -2.319956 0.694473 -2.117737 0 M V30 35 H -1.039373 2.407411 -3.405950 0 M V30 36 H -2.414028 2.559869 -4.597502 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 21 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 20 M V30 7 1 5 6 M V30 8 1 5 24 M V30 9 1 6 7 M V30 10 1 6 25 M V30 11 1 7 8 M V30 12 1 7 14 M V30 13 1 8 9 M V30 14 1 8 13 M V30 15 1 9 10 M V30 16 1 9 26 M V30 17 1 10 11 M V30 18 1 10 27 M V30 19 1 11 12 M V30 20 1 12 13 M V30 21 1 12 28 M V30 22 1 13 29 M V30 23 1 14 15 M V30 24 1 14 20 M V30 25 1 15 16 M V30 26 1 15 19 M V30 27 1 16 17 M V30 28 1 16 30 M V30 29 1 17 18 M V30 30 1 18 19 M V30 31 1 18 31 M V30 32 1 21 22 M V30 33 1 21 23 M V30 34 1 21 32 M V30 35 1 22 23 M V30 36 1 22 33 M V30 37 1 22 34 M V30 38 1 23 35 M V30 39 1 23 36 M V30 END BOND M V30 END CTAB M END [\V3000]

ae7088d3aa5fbc8280ea73bb1659a0e5813628a038fa79ed1ca6964f62aea0cf

[H]C1NC(C2NC(NC(O)C3([H])C([H])([H])C3([H])[H])C([H])C([H])C2C2C([H])C([H])NC([H])C2[H])C([H])O1

[XYZ] 36 H13 C17 N4 O2 O -3.209 3.102 -0.308 C -2.432 2.963 -1.252 N -1.130 2.580 -1.208 C -0.702 1.798 -0.206 C -1.686 1.108 0.643 C -1.384 -0.045 1.248 C -0.024 -0.322 1.357 C 0.318 -1.621 2.037 C 1.492 -1.637 2.736 C 1.778 -2.777 3.520 N 0.976 -3.759 3.531 C -0.075 -3.813 2.684 C -0.508 -2.806 1.932 C 0.881 0.444 0.680 C 2.162 -0.169 0.284 C 2.201 -1.378 -0.373 O 3.505 -1.661 -0.540 C 4.159 -0.510 -0.329 N 3.415 0.435 0.156 N 0.565 1.473 -0.084 C -2.817 3.218 -2.731 C -3.370 1.992 -3.401 C -2.013 2.430 -3.766 H -2.759 1.242 0.454 H -2.093 -0.766 1.568 H 2.155 -0.841 2.995 H 2.775 -2.791 4.067 H -0.530 -4.837 2.646 H -1.396 -2.636 1.237 H 1.532 -2.223 -0.374 H 5.255 -0.530 -0.387 H -3.255 4.165 -2.896 H -4.217 2.017 -4.097 H -3.284 1.086 -2.798 H -1.247 1.789 -3.409 H -1.752 2.886 -4.672[\XYZ]

[V2000] ChemNLP 3D 36 39 0 0 0 0 0 0 0 0999 V2000 -3.2094 3.1024 -0.3081 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.4319 2.9630 -1.2516 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.1298 2.5801 -1.2078 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.7020 1.7977 -0.2061 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.6863 1.1079 0.6431 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.3843 -0.0453 1.2482 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.0240 -0.3216 1.3573 C 0 0 0 0 0 3 0 0 0 0 0 0 0.3178 -1.6210 2.0366 C 0 0 0 0 0 3 0 0 0 0 0 0 1.4925 -1.6366 2.7364 C 0 0 0 0 0 3 0 0 0 0 0 0 1.7782 -2.7770 3.5203 C 0 0 0 0 0 3 0 0 0 0 0 0 0.9762 -3.7588 3.5315 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.0753 -3.8128 2.6839 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.5077 -2.8056 1.9324 C 0 0 0 0 0 3 0 0 0 0 0 0 0.8811 0.4444 0.6801 C 0 0 0 0 0 3 0 0 0 0 0 0 2.1618 -0.1691 0.2843 C 0 0 0 0 0 3 0 0 0 0 0 0 2.2014 -1.3776 -0.3728 C 0 0 0 0 0 3 0 0 0 0 0 0 3.5049 -1.6614 -0.5395 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1592 -0.5103 -0.3295 C 0 0 0 0 0 3 0 0 0 0 0 0 3.4149 0.4354 0.1561 N 0 0 0 0 0 2 0 0 0 0 0 0 0.5652 1.4731 -0.0837 N 0 0 0 0 0 2 0 0 0 0 0 0 -2.8171 3.2178 -2.7306 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3703 1.9918 -3.4007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0129 2.4305 -3.7658 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7592 1.2420 0.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0933 -0.7661 1.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1546 -0.8409 2.9947 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7755 -2.7912 4.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5303 -4.8370 2.6465 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3956 -2.6359 1.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5325 -2.2226 -0.3743 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2548 -0.5296 -0.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2552 4.1654 -2.8962 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2165 2.0172 -4.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2845 1.0856 -2.7981 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2473 1.7888 -3.4089 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7515 2.8865 -4.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 21 1 0 3 4 1 0 4 5 1 0 4 20 1 0 5 6 1 0 5 24 1 0 6 7 1 0 6 25 1 0 7 8 1 0 7 14 1 0 8 9 1 0 8 13 1 0 9 10 1 0 9 26 1 0 10 11 1 0 10 27 1 0 11 12 1 0 12 13 1 0 12 28 1 0 13 29 1 0 14 15 1 0 14 20 1 0 15 16 1 0 15 19 1 0 16 17 1 0 16 30 1 0 17 18 1 0 18 19 1 0 18 31 1 0 21 22 1 0 21 23 1 0 21 32 1 0 22 23 1 0 22 33 1 0 22 34 1 0 23 35 1 0 23 36 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 36 39 0 0 0 M V30 BEGIN ATOM M V30 1 O -3.209370 3.102442 -0.308121 0 VAL=1 M V30 2 C -2.431896 2.963026 -1.251618 0 VAL=3 M V30 3 N -1.129787 2.580075 -1.207830 0 VAL=2 M V30 4 C -0.701951 1.797714 -0.206142 0 VAL=3 M V30 5 C -1.686285 1.107901 0.643132 0 VAL=3 M V30 6 C -1.384290 -0.045294 1.248175 0 VAL=3 M V30 7 C -0.024031 -0.321568 1.357251 0 VAL=3 M V30 8 C 0.317787 -1.621012 2.036627 0 VAL=3 M V30 9 C 1.492481 -1.636581 2.736355 0 VAL=3 M V30 10 C 1.778238 -2.776980 3.520312 0 VAL=3 M V30 11 N 0.976160 -3.758845 3.531480 0 VAL=2 M V30 12 C -0.075257 -3.812793 2.683876 0 VAL=3 M V30 13 C -0.507676 -2.805587 1.932364 0 VAL=3 M V30 14 C 0.881119 0.444406 0.680056 0 VAL=3 M V30 15 C 2.161786 -0.169065 0.284263 0 VAL=3 M V30 16 C 2.201368 -1.377557 -0.372836 0 VAL=3 M V30 17 O 3.504920 -1.661389 -0.539544 0 M V30 18 C 4.159207 -0.510329 -0.329494 0 VAL=3 M V30 19 N 3.414865 0.435413 0.156116 0 VAL=2 M V30 20 N 0.565207 1.473106 -0.083664 0 VAL=2 M V30 21 C -2.817068 3.217819 -2.730580 0 M V30 22 C -3.370332 1.991819 -3.400747 0 M V30 23 C -2.012885 2.430500 -3.765800 0 M V30 24 H -2.759181 1.242036 0.454272 0 M V30 25 H -2.093286 -0.766055 1.567985 0 M V30 26 H 2.154626 -0.840946 2.994654 0 M V30 27 H 2.775461 -2.791237 4.067061 0 M V30 28 H -0.530336 -4.836952 2.646472 0 M V30 29 H -1.395576 -2.635879 1.236827 0 M V30 30 H 1.532479 -2.222558 -0.374346 0 M V30 31 H 5.254785 -0.529580 -0.387327 0 M V30 32 H -3.255214 4.165397 -2.896229 0 M V30 33 H -4.216521 2.017194 -4.097195 0 M V30 34 H -3.284468 1.085600 -2.798111 0 M V30 35 H -1.247325 1.788842 -3.408904 0 M V30 36 H -1.751548 2.886460 -4.672387 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 21 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 20 M V30 7 1 5 6 M V30 8 1 5 24 M V30 9 1 6 7 M V30 10 1 6 25 M V30 11 1 7 8 M V30 12 1 7 14 M V30 13 1 8 9 M V30 14 1 8 13 M V30 15 1 9 10 M V30 16 1 9 26 M V30 17 1 10 11 M V30 18 1 10 27 M V30 19 1 11 12 M V30 20 1 12 13 M V30 21 1 12 28 M V30 22 1 13 29 M V30 23 1 14 15 M V30 24 1 14 20 M V30 25 1 15 16 M V30 26 1 15 19 M V30 27 1 16 17 M V30 28 1 16 30 M V30 29 1 17 18 M V30 30 1 18 19 M V30 31 1 18 31 M V30 32 1 21 22 M V30 33 1 21 23 M V30 34 1 21 32 M V30 35 1 22 23 M V30 36 1 22 33 M V30 37 1 22 34 M V30 38 1 23 35 M V30 39 1 23 36 M V30 END BOND M V30 END CTAB M END [\V3000]

b9061cf48ae84efc79a5ece257202a099c981ca9eb5e86d86b7fb852f8a5a1dc

[H]C1NC(C2NC(NC(O)C3([H])C([H])([H])C3([H])[H])C([H])C([H])C2C2C([H])C([H])NC([H])C2[H])C([H])O1

[XYZ] 36 H13 C17 N4 O2 O -3.232 3.192 -0.275 C -2.492 2.909 -1.209 N -1.128 2.832 -1.088 C -0.645 1.957 -0.226 C -1.590 1.275 0.657 C -1.192 0.131 1.285 C 0.160 -0.328 1.240 C 0.318 -1.669 2.091 C 1.549 -2.282 2.460 C 1.577 -3.398 3.295 N 0.462 -4.065 3.599 C -0.699 -3.496 3.054 C -0.853 -2.278 2.437 C 0.974 0.470 0.451 C 2.256 -0.082 -0.033 C 2.522 -1.228 -0.779 O 3.898 -1.340 -0.686 C 4.345 -0.220 -0.215 N 3.414 0.614 0.234 N 0.639 1.584 -0.199 C -3.085 2.623 -2.551 C -2.877 1.259 -3.227 C -2.212 2.534 -3.800 H -2.651 1.480 0.851 H -1.930 -0.299 2.086 H 2.518 -1.868 2.197 H 2.533 -3.818 3.545 H -1.593 -4.002 3.330 H -1.862 -1.984 2.149 H 2.055 -2.135 -1.122 H 5.399 -0.094 -0.108 H -4.196 2.963 -2.472 H -3.729 0.918 -3.830 H -2.229 0.480 -2.661 H -1.117 2.535 -3.621 H -2.695 2.922 -4.676[\XYZ]

[V2000] ChemNLP 3D 36 39 0 0 0 0 0 0 0 0999 V2000 -3.2319 3.1922 -0.2748 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.4916 2.9092 -1.2086 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.1279 2.8325 -1.0884 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.6448 1.9571 -0.2262 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.5900 1.2753 0.6571 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.1923 0.1313 1.2847 C 0 0 0 0 0 3 0 0 0 0 0 0 0.1602 -0.3278 1.2397 C 0 0 0 0 0 3 0 0 0 0 0 0 0.3179 -1.6694 2.0910 C 0 0 0 0 0 3 0 0 0 0 0 0 1.5490 -2.2822 2.4595 C 0 0 0 0 0 3 0 0 0 0 0 0 1.5769 -3.3978 3.2949 C 0 0 0 0 0 3 0 0 0 0 0 0 0.4615 -4.0652 3.5987 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.6993 -3.4964 3.0539 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.8525 -2.2780 2.4367 C 0 0 0 0 0 3 0 0 0 0 0 0 0.9739 0.4698 0.4514 C 0 0 0 0 0 3 0 0 0 0 0 0 2.2564 -0.0819 -0.0330 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5220 -1.2276 -0.7792 C 0 0 0 0 0 3 0 0 0 0 0 0 3.8978 -1.3399 -0.6863 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3449 -0.2195 -0.2148 C 0 0 0 0 0 3 0 0 0 0 0 0 3.4137 0.6138 0.2344 N 0 0 0 0 0 2 0 0 0 0 0 0 0.6387 1.5836 -0.1985 N 0 0 0 0 0 2 0 0 0 0 0 0 -3.0845 2.6228 -2.5506 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8767 1.2587 -3.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2118 2.5341 -3.7997 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6506 1.4798 0.8509 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9296 -0.2990 2.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5180 -1.8680 2.1965 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5330 -3.8185 3.5451 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5931 -4.0024 3.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8621 -1.9844 2.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0545 -2.1351 -1.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3993 -0.0944 -0.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1963 2.9626 -2.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7291 0.9184 -3.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2289 0.4802 -2.6613 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1173 2.5351 -3.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6947 2.9222 -4.6762 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 21 1 0 3 4 1 0 4 5 1 0 4 20 1 0 5 6 1 0 5 24 1 0 6 7 1 0 6 25 1 0 7 8 1 0 7 14 1 0 8 9 1 0 8 13 1 0 9 10 1 0 9 26 1 0 10 11 1 0 10 27 1 0 11 12 1 0 12 13 1 0 12 28 1 0 13 29 1 0 14 15 1 0 14 20 1 0 15 16 1 0 15 19 1 0 16 17 1 0 16 30 1 0 17 18 1 0 18 19 1 0 18 31 1 0 21 22 1 0 21 23 1 0 21 32 1 0 22 23 1 0 22 33 1 0 22 34 1 0 23 35 1 0 23 36 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 36 39 0 0 0 M V30 BEGIN ATOM M V30 1 O -3.231859 3.192164 -0.274837 0 VAL=1 M V30 2 C -2.491597 2.909212 -1.208561 0 VAL=3 M V30 3 N -1.127928 2.832497 -1.088384 0 VAL=2 M V30 4 C -0.644779 1.957078 -0.226193 0 VAL=3 M V30 5 C -1.589984 1.275346 0.657085 0 VAL=3 M V30 6 C -1.192316 0.131273 1.284694 0 VAL=3 M V30 7 C 0.160180 -0.327753 1.239669 0 VAL=3 M V30 8 C 0.317916 -1.669445 2.091030 0 VAL=3 M V30 9 C 1.548995 -2.282157 2.459516 0 VAL=3 M V30 10 C 1.576858 -3.397785 3.294919 0 VAL=3 M V30 11 N 0.461538 -4.065198 3.598664 0 VAL=2 M V30 12 C -0.699320 -3.496426 3.053942 0 VAL=3 M V30 13 C -0.852529 -2.278018 2.436720 0 VAL=3 M V30 14 C 0.973928 0.469791 0.451350 0 VAL=3 M V30 15 C 2.256384 -0.081877 -0.032956 0 VAL=3 M V30 16 C 2.521992 -1.227617 -0.779204 0 VAL=3 M V30 17 O 3.897839 -1.339897 -0.686251 0 M V30 18 C 4.344874 -0.219523 -0.214834 0 VAL=3 M V30 19 N 3.413654 0.613784 0.234354 0 VAL=2 M V30 20 N 0.638740 1.583621 -0.198544 0 VAL=2 M V30 21 C -3.084522 2.622815 -2.550609 0 M V30 22 C -2.876675 1.258656 -3.227441 0 M V30 23 C -2.211774 2.534076 -3.799742 0 M V30 24 H -2.650644 1.479775 0.850907 0 M V30 25 H -1.929554 -0.298986 2.086005 0 M V30 26 H 2.517953 -1.867993 2.196514 0 M V30 27 H 2.533008 -3.818489 3.545092 0 M V30 28 H -1.593105 -4.002354 3.330006 0 M V30 29 H -1.862102 -1.984440 2.149124 0 M V30 30 H 2.054502 -2.135063 -1.122191 0 M V30 31 H 5.399328 -0.094436 -0.108187 0 M V30 32 H -4.196312 2.962626 -2.471605 0 M V30 33 H -3.729132 0.918368 -3.830041 0 M V30 34 H -2.228898 0.480224 -2.661280 0 M V30 35 H -1.117264 2.535140 -3.620956 0 M V30 36 H -2.694661 2.922159 -4.676188 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 21 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 20 M V30 7 1 5 6 M V30 8 1 5 24 M V30 9 1 6 7 M V30 10 1 6 25 M V30 11 1 7 8 M V30 12 1 7 14 M V30 13 1 8 9 M V30 14 1 8 13 M V30 15 1 9 10 M V30 16 1 9 26 M V30 17 1 10 11 M V30 18 1 10 27 M V30 19 1 11 12 M V30 20 1 12 13 M V30 21 1 12 28 M V30 22 1 13 29 M V30 23 1 14 15 M V30 24 1 14 20 M V30 25 1 15 16 M V30 26 1 15 19 M V30 27 1 16 17 M V30 28 1 16 30 M V30 29 1 17 18 M V30 30 1 18 19 M V30 31 1 18 31 M V30 32 1 21 22 M V30 33 1 21 23 M V30 34 1 21 32 M V30 35 1 22 23 M V30 36 1 22 33 M V30 37 1 22 34 M V30 38 1 23 35 M V30 39 1 23 36 M V30 END BOND M V30 END CTAB M END [\V3000]

90abbafe824188a88648a74ace2c72adf67bd1178ee0b2769aa659e5a92fb4e9

[H]C1NC(C2NC(NC(O)C3([H])C([H])([H])C3([H])[H])C([H])C([H])C2C2C([H])C([H])NC([H])C2[H])C([H])O1

[XYZ] 36 H13 C17 N4 O2 O -3.047 4.296 -0.715 C -2.424 3.358 -1.200 N -1.355 2.619 -0.773 C -1.157 1.486 -0.144 C -2.001 0.647 0.658 C -1.448 -0.417 1.360 C -0.117 -0.843 1.222 C 0.472 -1.890 2.101 C 1.612 -2.007 2.932 C 1.579 -2.865 3.993 N 0.666 -3.825 4.201 C -0.215 -3.943 3.237 C -0.346 -3.093 2.180 C 0.622 -0.054 0.359 C 1.974 -0.315 -0.109 C 2.736 -1.417 -0.108 O 3.899 -1.159 -0.852 C 3.711 0.149 -1.206 N 2.634 0.693 -0.774 N 0.165 1.035 -0.208 C -2.653 2.961 -2.598 C -1.925 1.851 -3.209 C -1.447 3.189 -3.709 H -3.035 0.943 0.778 H -2.030 -1.005 2.126 H 2.187 -1.087 3.014 H 2.420 -2.704 4.698 H -1.052 -4.607 3.413 H -1.286 -3.186 1.634 H 2.531 -2.451 0.219 H 4.496 0.768 -1.659 H -3.676 3.164 -2.979 H -2.601 1.202 -3.752 H -1.174 1.363 -2.599 H -0.458 3.437 -3.497 H -1.931 3.475 -4.570[\XYZ]

[V2000] ChemNLP 3D 36 39 0 0 0 0 0 0 0 0999 V2000 -3.0473 4.2963 -0.7148 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.4242 3.3584 -1.1999 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.3551 2.6192 -0.7734 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.1570 1.4857 -0.1437 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.0011 0.6473 0.6580 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.4482 -0.4172 1.3599 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.1169 -0.8435 1.2223 C 0 0 0 0 0 3 0 0 0 0 0 0 0.4721 -1.8904 2.1010 C 0 0 0 0 0 3 0 0 0 0 0 0 1.6118 -2.0075 2.9324 C 0 0 0 0 0 3 0 0 0 0 0 0 1.5786 -2.8647 3.9926 C 0 0 0 0 0 3 0 0 0 0 0 0 0.6663 -3.8249 4.2012 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.2152 -3.9433 3.2366 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.3463 -3.0930 2.1796 C 0 0 0 0 0 3 0 0 0 0 0 0 0.6220 -0.0538 0.3591 C 0 0 0 0 0 3 0 0 0 0 0 0 1.9741 -0.3152 -0.1094 C 0 0 0 0 0 3 0 0 0 0 0 0 2.7357 -1.4166 -0.1080 C 0 0 0 0 0 3 0 0 0 0 0 0 3.8992 -1.1586 -0.8524 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7107 0.1489 -1.2064 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6336 0.6928 -0.7744 N 0 0 0 0 0 2 0 0 0 0 0 0 0.1649 1.0346 -0.2083 N 0 0 0 0 0 2 0 0 0 0 0 0 -2.6526 2.9605 -2.5981 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9246 1.8513 -3.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4470 3.1889 -3.7094 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0353 0.9428 0.7783 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0303 -1.0050 2.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1869 -1.0873 3.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4200 -2.7036 4.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0518 -4.6070 3.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2859 -3.1864 1.6342 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5312 -2.4508 0.2191 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4961 0.7685 -1.6588 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6760 3.1643 -2.9786 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6005 1.2017 -3.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1744 1.3629 -2.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4580 3.4375 -3.4972 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9314 3.4748 -4.5702 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 21 1 0 3 4 1 0 4 5 1 0 4 20 1 0 5 6 1 0 5 24 1 0 6 7 1 0 6 25 1 0 7 8 1 0 7 14 1 0 8 9 1 0 8 13 1 0 9 10 1 0 9 26 1 0 10 11 1 0 10 27 1 0 11 12 1 0 12 13 1 0 12 28 1 0 13 29 1 0 14 15 1 0 14 20 1 0 15 16 1 0 15 19 1 0 16 17 1 0 16 30 1 0 17 18 1 0 18 19 1 0 18 31 1 0 21 22 1 0 21 23 1 0 21 32 1 0 22 23 1 0 22 33 1 0 22 34 1 0 23 35 1 0 23 36 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 36 39 0 0 0 M V30 BEGIN ATOM M V30 1 O -3.047266 4.296274 -0.714754 0 VAL=1 M V30 2 C -2.424172 3.358429 -1.199870 0 VAL=3 M V30 3 N -1.355099 2.619158 -0.773435 0 VAL=2 M V30 4 C -1.157050 1.485715 -0.143711 0 VAL=3 M V30 5 C -2.001116 0.647337 0.658042 0 VAL=3 M V30 6 C -1.448200 -0.417242 1.359861 0 VAL=3 M V30 7 C -0.116850 -0.843496 1.222279 0 VAL=3 M V30 8 C 0.472070 -1.890378 2.101045 0 VAL=3 M V30 9 C 1.611815 -2.007463 2.932402 0 VAL=3 M V30 10 C 1.578554 -2.864746 3.992597 0 VAL=3 M V30 11 N 0.666305 -3.824910 4.201187 0 VAL=2 M V30 12 C -0.215199 -3.943253 3.236605 0 VAL=3 M V30 13 C -0.346266 -3.092988 2.179607 0 VAL=3 M V30 14 C 0.622028 -0.053814 0.359120 0 VAL=3 M V30 15 C 1.974107 -0.315181 -0.109380 0 VAL=3 M V30 16 C 2.735732 -1.416560 -0.108022 0 VAL=3 M V30 17 O 3.899228 -1.158593 -0.852435 0 M V30 18 C 3.710723 0.148873 -1.206418 0 VAL=3 M V30 19 N 2.633634 0.692848 -0.774352 0 VAL=2 M V30 20 N 0.164890 1.034648 -0.208339 0 VAL=2 M V30 21 C -2.652582 2.960522 -2.598139 0 M V30 22 C -1.924601 1.851298 -3.209385 0 M V30 23 C -1.446967 3.188924 -3.709355 0 M V30 24 H -3.035309 0.942766 0.778343 0 M V30 25 H -2.030316 -1.005019 2.126195 0 M V30 26 H 2.186885 -1.087284 3.013940 0 M V30 27 H 2.420018 -2.703571 4.697974 0 M V30 28 H -1.051797 -4.607011 3.412518 0 M V30 29 H -1.285858 -3.186396 1.634247 0 M V30 30 H 2.531225 -2.450754 0.219072 0 M V30 31 H 4.496101 0.768454 -1.658817 0 M V30 32 H -3.676030 3.164332 -2.978594 0 M V30 33 H -2.600504 1.201675 -3.751690 0 M V30 34 H -1.174408 1.362909 -2.598989 0 M V30 35 H -0.457968 3.437486 -3.497193 0 M V30 36 H -1.931354 3.474801 -4.570224 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 21 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 20 M V30 7 1 5 6 M V30 8 1 5 24 M V30 9 1 6 7 M V30 10 1 6 25 M V30 11 1 7 8 M V30 12 1 7 14 M V30 13 1 8 9 M V30 14 1 8 13 M V30 15 1 9 10 M V30 16 1 9 26 M V30 17 1 10 11 M V30 18 1 10 27 M V30 19 1 11 12 M V30 20 1 12 13 M V30 21 1 12 28 M V30 22 1 13 29 M V30 23 1 14 15 M V30 24 1 14 20 M V30 25 1 15 16 M V30 26 1 15 19 M V30 27 1 16 17 M V30 28 1 16 30 M V30 29 1 17 18 M V30 30 1 18 19 M V30 31 1 18 31 M V30 32 1 21 22 M V30 33 1 21 23 M V30 34 1 21 32 M V30 35 1 22 23 M V30 36 1 22 33 M V30 37 1 22 34 M V30 38 1 23 35 M V30 39 1 23 36 M V30 END BOND M V30 END CTAB M END [\V3000]

7db5201cbdd48420337c9f118d9f5bc876b6a74e30226dd4e3885034aa4edf03

[H]C1NC(C2NC(NC(O)C3([H])C([H])([H])C3([H])[H])C([H])C([H])C2C2C([H])C([H])NC([H])C2[H])C([H])O1

[XYZ] 36 H13 C17 N4 O2 O -2.624 4.398 -0.810 C -2.335 3.265 -1.257 N -1.068 2.753 -1.093 C -0.747 1.768 -0.257 C -1.806 1.100 0.525 C -1.465 -0.008 1.177 C -0.105 -0.401 1.308 C 0.240 -1.641 1.973 C 1.446 -1.864 2.700 C 1.665 -3.044 3.357 N 0.786 -4.075 3.339 C -0.373 -3.950 2.596 C -0.711 -2.719 1.984 C 0.820 0.237 0.468 C 2.150 -0.228 0.215 C 2.689 -1.491 0.040 O 3.977 -1.321 -0.404 C 4.259 0.038 -0.392 N 3.183 0.692 -0.051 N 0.549 1.315 -0.243 C -3.152 2.619 -2.390 C -3.057 1.166 -2.633 C -2.411 2.137 -3.561 H -2.752 1.589 0.507 H -2.219 -0.475 1.848 H 2.235 -1.078 2.687 H 2.615 -3.252 3.866 H -1.065 -4.758 2.672 H -1.655 -2.709 1.475 H 2.268 -2.459 0.068 H 5.250 0.359 -0.610 H -4.156 3.045 -2.594 H -3.926 0.594 -2.959 H -2.380 0.526 -1.990 H -1.307 2.118 -3.479 H -2.894 2.261 -4.568[\XYZ]

[V2000] ChemNLP 3D 36 39 0 0 0 0 0 0 0 0999 V2000 -2.6237 4.3979 -0.8102 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.3350 3.2655 -1.2571 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.0675 2.7533 -1.0930 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.7475 1.7680 -0.2566 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.8057 1.0999 0.5251 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.4648 -0.0079 1.1773 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.1050 -0.4008 1.3082 C 0 0 0 0 0 3 0 0 0 0 0 0 0.2398 -1.6413 1.9731 C 0 0 0 0 0 3 0 0 0 0 0 0 1.4462 -1.8638 2.6998 C 0 0 0 0 0 3 0 0 0 0 0 0 1.6654 -3.0445 3.3569 C 0 0 0 0 0 3 0 0 0 0 0 0 0.7861 -4.0750 3.3387 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.3734 -3.9497 2.5963 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.7107 -2.7191 1.9838 C 0 0 0 0 0 3 0 0 0 0 0 0 0.8200 0.2371 0.4677 C 0 0 0 0 0 3 0 0 0 0 0 0 2.1503 -0.2283 0.2155 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6888 -1.4912 0.0400 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9771 -1.3213 -0.4039 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2590 0.0381 -0.3916 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1828 0.6924 -0.0513 N 0 0 0 0 0 2 0 0 0 0 0 0 0.5487 1.3152 -0.2429 N 0 0 0 0 0 2 0 0 0 0 0 0 -3.1518 2.6193 -2.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0565 1.1658 -2.6328 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4107 2.1371 -3.5611 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7524 1.5887 0.5068 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2192 -0.4752 1.8477 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2355 -1.0784 2.6866 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6146 -3.2515 3.8656 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0648 -4.7582 2.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6551 -2.7090 1.4753 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2684 -2.4595 0.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2504 0.3592 -0.6098 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1560 3.0450 -2.5938 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9259 0.5939 -2.9592 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3798 0.5255 -1.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3066 2.1182 -3.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8936 2.2606 -4.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 21 1 0 3 4 1 0 4 5 1 0 4 20 1 0 5 6 1 0 5 24 1 0 6 7 1 0 6 25 1 0 7 8 1 0 7 14 1 0 8 9 1 0 8 13 1 0 9 10 1 0 9 26 1 0 10 11 1 0 10 27 1 0 11 12 1 0 12 13 1 0 12 28 1 0 13 29 1 0 14 15 1 0 14 20 1 0 15 16 1 0 15 19 1 0 16 17 1 0 16 30 1 0 17 18 1 0 18 19 1 0 18 31 1 0 21 22 1 0 21 23 1 0 21 32 1 0 22 23 1 0 22 33 1 0 22 34 1 0 23 35 1 0 23 36 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 36 39 0 0 0 M V30 BEGIN ATOM M V30 1 O -2.623741 4.397856 -0.810186 0 VAL=1 M V30 2 C -2.335040 3.265476 -1.257145 0 VAL=3 M V30 3 N -1.067517 2.753289 -1.092986 0 VAL=2 M V30 4 C -0.747495 1.768034 -0.256576 0 VAL=3 M V30 5 C -1.805687 1.099908 0.525129 0 VAL=3 M V30 6 C -1.464804 -0.007888 1.177270 0 VAL=3 M V30 7 C -0.105043 -0.400815 1.308209 0 VAL=3 M V30 8 C 0.239784 -1.641277 1.973055 0 VAL=3 M V30 9 C 1.446186 -1.863831 2.699840 0 VAL=3 M V30 10 C 1.665416 -3.044471 3.356887 0 VAL=3 M V30 11 N 0.786071 -4.075000 3.338740 0 VAL=2 M V30 12 C -0.373403 -3.949666 2.596315 0 VAL=3 M V30 13 C -0.710705 -2.719145 1.983822 0 VAL=3 M V30 14 C 0.819963 0.237053 0.467685 0 VAL=3 M V30 15 C 2.150301 -0.228321 0.215460 0 VAL=3 M V30 16 C 2.688806 -1.491227 0.040011 0 VAL=3 M V30 17 O 3.977067 -1.321254 -0.403860 0 M V30 18 C 4.258990 0.038086 -0.391641 0 VAL=3 M V30 19 N 3.182828 0.692431 -0.051269 0 VAL=2 M V30 20 N 0.548719 1.315207 -0.242879 0 VAL=2 M V30 21 C -3.151785 2.619278 -2.390047 0 M V30 22 C -3.056536 1.165779 -2.632840 0 M V30 23 C -2.410748 2.137071 -3.561140 0 M V30 24 H -2.752450 1.588712 0.506794 0 M V30 25 H -2.219219 -0.475238 1.847670 0 M V30 26 H 2.235459 -1.078444 2.686584 0 M V30 27 H 2.614646 -3.251510 3.865631 0 M V30 28 H -1.064796 -4.758193 2.672029 0 M V30 29 H -1.655132 -2.708965 1.475304 0 M V30 30 H 2.268411 -2.459492 0.067678 0 M V30 31 H 5.250433 0.359163 -0.609821 0 M V30 32 H -4.156016 3.044959 -2.593785 0 M V30 33 H -3.925936 0.593885 -2.959217 0 M V30 34 H -2.379799 0.525524 -1.989676 0 M V30 35 H -1.306616 2.118186 -3.478962 0 M V30 36 H -2.893565 2.260638 -4.567837 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 21 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 20 M V30 7 1 5 6 M V30 8 1 5 24 M V30 9 1 6 7 M V30 10 1 6 25 M V30 11 1 7 8 M V30 12 1 7 14 M V30 13 1 8 9 M V30 14 1 8 13 M V30 15 1 9 10 M V30 16 1 9 26 M V30 17 1 10 11 M V30 18 1 10 27 M V30 19 1 11 12 M V30 20 1 12 13 M V30 21 1 12 28 M V30 22 1 13 29 M V30 23 1 14 15 M V30 24 1 14 20 M V30 25 1 15 16 M V30 26 1 15 19 M V30 27 1 16 17 M V30 28 1 16 30 M V30 29 1 17 18 M V30 30 1 18 19 M V30 31 1 18 31 M V30 32 1 21 22 M V30 33 1 21 23 M V30 34 1 21 32 M V30 35 1 22 23 M V30 36 1 22 33 M V30 37 1 22 34 M V30 38 1 23 35 M V30 39 1 23 36 M V30 END BOND M V30 END CTAB M END [\V3000]

b4ade256ad27fbd6e1d9994cdcf07b938d608552e7dc85e22830583fa50988f5

[H].[H].[H].[H].[H]C1NC(C2NC(NC(O)C3C([H])C3[H])C([H])C([H])C2C2C([H])C([H])NC([H])C2[H])CO1

[XYZ] 36 H13 C17 N4 O2 O -2.680 4.614 -1.083 C -2.265 3.483 -1.476 N -1.189 2.797 -0.923 C -0.929 1.829 -0.062 C -1.867 1.051 0.743 C -1.428 -0.142 1.313 C -0.090 -0.558 1.188 C 0.268 -1.715 1.937 C 1.612 -1.998 2.467 C 1.835 -3.172 3.207 N 0.914 -4.130 3.405 C -0.330 -3.889 2.840 C -0.706 -2.706 2.192 C 0.759 0.221 0.405 C 2.139 -0.217 0.081 C 2.609 -1.386 -0.547 O 3.960 -1.245 -0.531 C 4.320 -0.037 0.061 N 3.288 0.648 0.466 N 0.371 1.337 -0.167 C -2.961 2.902 -2.746 C -3.477 1.268 -2.543 C -2.202 1.761 -3.611 H -2.843 1.429 0.962 H -1.990 -0.785 1.945 H 2.404 -1.283 2.379 H 2.929 -3.372 3.523 H -1.157 -4.690 2.903 H -1.794 -2.677 1.870 H 2.054 -2.286 -1.223 H 5.384 0.359 0.098 H -3.696 3.676 -3.293 H -4.435 0.990 -3.042 H -3.303 0.655 -1.482 H -1.098 1.371 -3.385 H -2.481 1.676 -4.677[\XYZ]

[V2000] ChemNLP 3D 36 35 0 0 0 0 0 0 0 0999 V2000 -2.6803 4.6139 -1.0833 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.2648 3.4829 -1.4759 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.1887 2.7974 -0.9233 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.9295 1.8289 -0.0618 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.8672 1.0506 0.7434 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.4280 -0.1416 1.3135 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.0903 -0.5578 1.1876 C 0 0 0 0 0 3 0 0 0 0 0 0 0.2682 -1.7152 1.9374 C 0 0 0 0 0 3 0 0 0 0 0 0 1.6119 -1.9976 2.4674 C 0 0 0 0 0 3 0 0 0 0 0 0 1.8354 -3.1722 3.2071 C 0 0 0 0 0 3 0 0 0 0 0 0 0.9138 -4.1304 3.4047 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.3301 -3.8891 2.8402 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.7062 -2.7063 2.1920 C 0 0 0 0 0 3 0 0 0 0 0 0 0.7592 0.2206 0.4049 C 0 0 0 0 0 3 0 0 0 0 0 0 2.1391 -0.2165 0.0806 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6091 -1.3857 -0.5475 C 0 0 0 0 0 2 0 0 0 0 0 0 3.9599 -1.2451 -0.5306 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3199 -0.0374 0.0614 C 0 0 0 0 0 3 0 0 0 0 0 0 3.2883 0.6478 0.4656 N 0 0 0 0 0 2 0 0 0 0 0 0 0.3708 1.3369 -0.1670 N 0 0 0 0 0 2 0 0 0 0 0 0 -2.9613 2.9016 -2.7462 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.4769 1.2678 -2.5430 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.2018 1.7606 -3.6111 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.8433 1.4292 0.9620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9900 -0.7854 1.9454 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4044 -1.2831 2.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9294 -3.3721 3.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1566 -4.6901 2.9027 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7936 -2.6775 1.8699 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0536 -2.2864 -1.2233 H 0 0 0 0 0 15 0 0 0 0 0 0 5.3837 0.3587 0.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6959 3.6763 -3.2933 H 0 0 0 0 0 15 0 0 0 0 0 0 -4.4349 0.9896 -3.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3029 0.6547 -1.4817 H 0 0 0 0 0 15 0 0 0 0 0 0 -1.0982 1.3710 -3.3851 H 0 0 0 0 0 15 0 0 0 0 0 0 -2.4807 1.6763 -4.6769 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 21 1 0 3 4 1 0 4 5 1 0 4 20 1 0 5 6 1 0 5 24 1 0 6 7 1 0 6 25 1 0 7 8 1 0 7 14 1 0 8 9 1 0 8 13 1 0 9 10 1 0 9 26 1 0 10 11 1 0 10 27 1 0 11 12 1 0 12 13 1 0 12 28 1 0 13 29 1 0 14 15 1 0 14 20 1 0 15 16 1 0 15 19 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 31 1 0 21 22 1 0 21 23 1 0 22 23 1 0 22 33 1 0 23 36 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 36 35 0 0 0 M V30 BEGIN ATOM M V30 1 O -2.680342 4.613867 -1.083287 0 VAL=1 M V30 2 C -2.264765 3.482888 -1.475878 0 VAL=3 M V30 3 N -1.188660 2.797383 -0.923333 0 VAL=2 M V30 4 C -0.929452 1.828862 -0.061811 0 VAL=3 M V30 5 C -1.867236 1.050599 0.743374 0 VAL=3 M V30 6 C -1.427962 -0.141558 1.313466 0 VAL=3 M V30 7 C -0.090330 -0.557821 1.187586 0 VAL=3 M V30 8 C 0.268182 -1.715224 1.937450 0 VAL=3 M V30 9 C 1.611918 -1.997622 2.467368 0 VAL=3 M V30 10 C 1.835367 -3.172249 3.207072 0 VAL=3 M V30 11 N 0.913789 -4.130382 3.404695 0 VAL=2 M V30 12 C -0.330095 -3.889124 2.840152 0 VAL=3 M V30 13 C -0.706233 -2.706304 2.192045 0 VAL=3 M V30 14 C 0.759168 0.220593 0.404898 0 VAL=3 M V30 15 C 2.139104 -0.216528 0.080606 0 VAL=3 M V30 16 C 2.609104 -1.385737 -0.547499 0 VAL=2 M V30 17 O 3.959926 -1.245115 -0.530634 0 M V30 18 C 4.319876 -0.037406 0.061428 0 VAL=3 M V30 19 N 3.288268 0.647846 0.465592 0 VAL=2 M V30 20 N 0.370824 1.336890 -0.167029 0 VAL=2 M V30 21 C -2.961288 2.901554 -2.746185 0 VAL=3 M V30 22 C -3.476936 1.267756 -2.542954 0 VAL=3 M V30 23 C -2.201781 1.760646 -3.611133 0 VAL=3 M V30 24 H -2.843317 1.429228 0.961980 0 M V30 25 H -1.989977 -0.785420 1.945419 0 M V30 26 H 2.404365 -1.283112 2.379271 0 M V30 27 H 2.929437 -3.372108 3.522958 0 M V30 28 H -1.156643 -4.690135 2.902666 0 M V30 29 H -1.793567 -2.677488 1.869943 0 M V30 30 H 2.053649 -2.286400 -1.223310 0 VAL=-1 M V30 31 H 5.383705 0.358737 0.097592 0 M V30 32 H -3.695869 3.676251 -3.293320 0 VAL=-1 M V30 33 H -4.434880 0.989581 -3.042453 0 M V30 34 H -3.302948 0.654735 -1.481739 0 VAL=-1 M V30 35 H -1.098152 1.370952 -3.385144 0 VAL=-1 M V30 36 H -2.480687 1.676304 -4.676899 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 21 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 20 M V30 7 1 5 6 M V30 8 1 5 24 M V30 9 1 6 7 M V30 10 1 6 25 M V30 11 1 7 8 M V30 12 1 7 14 M V30 13 1 8 9 M V30 14 1 8 13 M V30 15 1 9 10 M V30 16 1 9 26 M V30 17 1 10 11 M V30 18 1 10 27 M V30 19 1 11 12 M V30 20 1 12 13 M V30 21 1 12 28 M V30 22 1 13 29 M V30 23 1 14 15 M V30 24 1 14 20 M V30 25 1 15 16 M V30 26 1 15 19 M V30 27 1 16 17 M V30 28 1 17 18 M V30 29 1 18 19 M V30 30 1 18 31 M V30 31 1 21 22 M V30 32 1 21 23 M V30 33 1 22 23 M V30 34 1 22 33 M V30 35 1 23 36 M V30 END BOND M V30 END CTAB M END [\V3000]

c328204404a104fdbcc31e543d8cd946a60b30e19c1d452cb3607323c99cd00b

[H].[H].[H]C1NC(C2NC(NC(O)C3C([H])([H])C3([H])[H])C([H])C([H])C2C2C([H])CNC([H])C2[H])C([H])O1

[XYZ] 36 H13 C17 N4 O2 O -2.783 4.184 -0.266 C -2.386 3.338 -1.226 N -1.299 2.523 -1.135 C -0.929 1.545 -0.385 C -1.856 0.824 0.450 C -1.456 -0.234 1.133 C -0.069 -0.573 1.220 C 0.326 -1.712 2.007 C 1.437 -1.633 2.938 C 1.647 -2.730 3.708 N 0.983 -3.928 3.585 C -0.088 -3.972 2.830 C -0.473 -2.894 2.028 C 0.836 0.109 0.363 C 2.256 -0.330 0.222 C 2.752 -1.627 0.160 O 4.026 -1.504 -0.278 C 4.246 -0.152 -0.449 N 3.213 0.584 -0.241 N 0.399 1.059 -0.480 C -3.121 3.298 -2.754 C -3.517 1.867 -3.171 C -2.184 2.631 -3.763 H -2.853 1.199 0.372 H -2.167 -0.696 1.755 H 2.059 -0.709 2.986 H 2.431 -2.593 4.593 H -0.591 -4.939 2.857 H -1.319 -2.924 1.241 H 2.439 -2.706 0.311 H 5.230 0.200 -0.640 H -3.796 4.299 -3.072 H -4.434 1.685 -3.822 H -3.323 0.929 -2.500 H -1.154 2.326 -3.463 H -2.357 3.004 -4.765[\XYZ]

[V2000] ChemNLP 3D 36 37 0 0 0 0 0 0 0 0999 V2000 -2.7825 4.1843 -0.2656 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.3861 3.3377 -1.2257 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.2993 2.5226 -1.1354 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.9290 1.5453 -0.3849 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.8559 0.8245 0.4501 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.4564 -0.2341 1.1326 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.0688 -0.5732 1.2196 C 0 0 0 0 0 3 0 0 0 0 0 0 0.3262 -1.7119 2.0073 C 0 0 0 0 0 3 0 0 0 0 0 0 1.4372 -1.6326 2.9378 C 0 0 0 0 0 3 0 0 0 0 0 0 1.6472 -2.7305 3.7080 C 0 0 0 0 0 2 0 0 0 0 0 0 0.9830 -3.9276 3.5853 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.0884 -3.9722 2.8296 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.4728 -2.8938 2.0276 C 0 0 0 0 0 3 0 0 0 0 0 0 0.8358 0.1090 0.3634 C 0 0 0 0 0 3 0 0 0 0 0 0 2.2557 -0.3297 0.2219 C 0 0 0 0 0 3 0 0 0 0 0 0 2.7522 -1.6267 0.1604 C 0 0 0 0 0 3 0 0 0 0 0 0 4.0264 -1.5038 -0.2780 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2464 -0.1520 -0.4486 C 0 0 0 0 0 3 0 0 0 0 0 0 3.2134 0.5842 -0.2414 N 0 0 0 0 0 2 0 0 0 0 0 0 0.3995 1.0591 -0.4796 N 0 0 0 0 0 2 0 0 0 0 0 0 -3.1211 3.2976 -2.7543 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.5174 1.8668 -3.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1841 2.6312 -3.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8528 1.1991 0.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1670 -0.6961 1.7555 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0590 -0.7090 2.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4307 -2.5931 4.5925 H 0 0 0 0 0 15 0 0 0 0 0 0 -0.5909 -4.9395 2.8565 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3190 -2.9238 1.2407 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4393 -2.7056 0.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2297 0.2004 -0.6396 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7963 4.2989 -3.0721 H 0 0 0 0 0 15 0 0 0 0 0 0 -4.4342 1.6850 -3.8222 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3227 0.9290 -2.5003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1541 2.3264 -3.4629 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3573 3.0041 -4.7654 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 21 1 0 3 4 1 0 4 5 1 0 4 20 1 0 5 6 1 0 5 24 1 0 6 7 1 0 6 25 1 0 7 8 1 0 7 14 1 0 8 9 1 0 8 13 1 0 9 10 1 0 9 26 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 28 1 0 13 29 1 0 14 15 1 0 14 20 1 0 15 16 1 0 15 19 1 0 16 17 1 0 16 30 1 0 17 18 1 0 18 19 1 0 18 31 1 0 21 22 1 0 21 23 1 0 22 23 1 0 22 33 1 0 22 34 1 0 23 35 1 0 23 36 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 36 37 0 0 0 M V30 BEGIN ATOM M V30 1 O -2.782527 4.184332 -0.265627 0 VAL=1 M V30 2 C -2.386115 3.337702 -1.225733 0 VAL=3 M V30 3 N -1.299300 2.522632 -1.135407 0 VAL=2 M V30 4 C -0.928955 1.545321 -0.384851 0 VAL=3 M V30 5 C -1.855854 0.824451 0.450054 0 VAL=3 M V30 6 C -1.456379 -0.234118 1.132551 0 VAL=3 M V30 7 C -0.068778 -0.573209 1.219608 0 VAL=3 M V30 8 C 0.326236 -1.711894 2.007303 0 VAL=3 M V30 9 C 1.437216 -1.632576 2.937839 0 VAL=3 M V30 10 C 1.647158 -2.730485 3.707996 0 VAL=2 M V30 11 N 0.982984 -3.927563 3.585273 0 VAL=2 M V30 12 C -0.088440 -3.972237 2.829554 0 VAL=3 M V30 13 C -0.472838 -2.893776 2.027578 0 VAL=3 M V30 14 C 0.835757 0.108991 0.363356 0 VAL=3 M V30 15 C 2.255676 -0.329722 0.221890 0 VAL=3 M V30 16 C 2.752163 -1.626721 0.160381 0 VAL=3 M V30 17 O 4.026411 -1.503820 -0.277981 0 M V30 18 C 4.246352 -0.152048 -0.448579 0 VAL=3 M V30 19 N 3.213394 0.584166 -0.241425 0 VAL=2 M V30 20 N 0.399476 1.059113 -0.479594 0 VAL=2 M V30 21 C -3.121114 3.297587 -2.754345 0 VAL=3 M V30 22 C -3.517411 1.866829 -3.170772 0 M V30 23 C -2.184132 2.631219 -3.763043 0 M V30 24 H -2.852836 1.199121 0.372337 0 M V30 25 H -2.166994 -0.696053 1.755451 0 M V30 26 H 2.059029 -0.709032 2.986000 0 M V30 27 H 2.430733 -2.593115 4.592501 0 VAL=-1 M V30 28 H -0.590855 -4.939474 2.856507 0 M V30 29 H -1.318993 -2.923819 1.240709 0 M V30 30 H 2.439321 -2.705621 0.311171 0 M V30 31 H 5.229659 0.200407 -0.639580 0 M V30 32 H -3.796265 4.298917 -3.072087 0 VAL=-1 M V30 33 H -4.434231 1.684981 -3.822190 0 M V30 34 H -3.322714 0.929001 -2.500306 0 M V30 35 H -1.154085 2.326428 -3.462859 0 M V30 36 H -2.357321 3.004096 -4.765357 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 21 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 20 M V30 7 1 5 6 M V30 8 1 5 24 M V30 9 1 6 7 M V30 10 1 6 25 M V30 11 1 7 8 M V30 12 1 7 14 M V30 13 1 8 9 M V30 14 1 8 13 M V30 15 1 9 10 M V30 16 1 9 26 M V30 17 1 10 11 M V30 18 1 11 12 M V30 19 1 12 13 M V30 20 1 12 28 M V30 21 1 13 29 M V30 22 1 14 15 M V30 23 1 14 20 M V30 24 1 15 16 M V30 25 1 15 19 M V30 26 1 16 17 M V30 27 1 16 30 M V30 28 1 17 18 M V30 29 1 18 19 M V30 30 1 18 31 M V30 31 1 21 22 M V30 32 1 21 23 M V30 33 1 22 23 M V30 34 1 22 33 M V30 35 1 22 34 M V30 36 1 23 35 M V30 37 1 23 36 M V30 END BOND M V30 END CTAB M END [\V3000]

a7127c21b7aa5c6803a41cc6eb94ea35e04e3db5d73ca8fcac5b404e7c22c930

[H]C1C([H])C([H])C(C([H])(C(O)C2C(O)NC(OC([H])([H])[H])C(OC([H])([H])[H])C2O)C([H])([H])[H])C([H])C1[H]

[XYZ] 37 H15 C16 N1 O5 C 4.910 -1.886 -1.281 O 4.636 -0.529 -1.041 C 3.337 -0.299 -0.571 N 2.588 -1.379 -0.417 C 1.299 -1.262 0.038 O 0.664 -2.319 0.272 C 0.747 0.073 0.276 C -0.612 0.272 0.660 O -1.101 1.245 1.231 C -1.651 -0.882 0.317 C -1.910 -1.637 1.628 C -2.905 -0.300 -0.247 C -3.726 0.553 0.503 C -4.891 1.077 -0.035 C -5.272 0.764 -1.337 C -4.457 -0.066 -2.100 C -3.288 -0.584 -1.562 C 1.598 1.266 0.163 O 1.227 2.431 0.409 C 2.935 0.989 -0.312 O 3.852 2.051 -0.542 C 4.116 2.846 0.590 H 4.238 -2.302 -2.045 H 5.947 -1.964 -1.631 H 4.789 -2.487 -0.369 H -1.231 -1.578 -0.413 H -2.184 -0.946 2.428 H -0.995 -2.159 1.910 H -2.712 -2.372 1.508 H -3.439 0.818 1.513 H -5.517 1.734 0.563 H -6.193 1.164 -1.754 H -4.742 -0.313 -3.120 H -2.664 -1.231 -2.172 H 3.226 3.406 0.909 H 4.476 2.243 1.440 H 4.903 3.562 0.317[\XYZ]

[V2000] ChemNLP 3D 37 38 0 0 0 0 0 0 0 0999 V2000 4.9100 -1.8857 -1.2812 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6360 -0.5291 -1.0405 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3371 -0.2990 -0.5713 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5885 -1.3791 -0.4172 N 0 0 0 0 0 2 0 0 0 0 0 0 1.2995 -1.2618 0.0378 C 0 0 0 0 0 3 0 0 0 0 0 0 0.6638 -2.3193 0.2719 O 0 0 0 0 0 1 0 0 0 0 0 0 0.7474 0.0733 0.2757 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.6120 0.2717 0.6596 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.1008 1.2447 1.2312 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.6509 -0.8815 0.3168 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9097 -1.6366 1.6284 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9048 -0.2996 -0.2465 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.7263 0.5528 0.5030 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.8909 1.0767 -0.0354 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.2720 0.7638 -1.3367 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.4568 -0.0665 -2.1000 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.2880 -0.5837 -1.5618 C 0 0 0 0 0 3 0 0 0 0 0 0 1.5981 1.2656 0.1633 C 0 0 0 0 0 3 0 0 0 0 0 0 1.2270 2.4308 0.4092 O 0 0 0 0 0 1 0 0 0 0 0 0 2.9354 0.9891 -0.3124 C 0 0 0 0 0 3 0 0 0 0 0 0 3.8516 2.0510 -0.5417 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1157 2.8464 0.5896 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2380 -2.3021 -2.0454 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9470 -1.9639 -1.6312 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7889 -2.4873 -0.3688 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2310 -1.5779 -0.4128 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1838 -0.9458 2.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9950 -2.1586 1.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7116 -2.3717 1.5083 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4392 0.8176 1.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5171 1.7345 0.5628 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1930 1.1640 -1.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7416 -0.3132 -3.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6644 -1.2307 -2.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2261 3.4056 0.9093 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4757 2.2431 1.4403 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9030 3.5624 0.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 23 1 0 1 24 1 0 1 25 1 0 2 3 1 0 3 4 1 0 3 20 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 7 18 1 0 8 9 1 0 8 10 1 0 10 11 1 0 10 12 1 0 10 26 1 0 11 27 1 0 11 28 1 0 11 29 1 0 12 13 1 0 12 17 1 0 13 14 1 0 13 30 1 0 14 15 1 0 14 31 1 0 15 16 1 0 15 32 1 0 16 17 1 0 16 33 1 0 17 34 1 0 18 19 1 0 18 20 1 0 20 21 1 0 21 22 1 0 22 35 1 0 22 36 1 0 22 37 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 37 38 0 0 0 M V30 BEGIN ATOM M V30 1 C 4.909978 -1.885723 -1.281224 0 M V30 2 O 4.635992 -0.529060 -1.040512 0 M V30 3 C 3.337067 -0.298986 -0.571322 0 VAL=3 M V30 4 N 2.588492 -1.379062 -0.417225 0 VAL=2 M V30 5 C 1.299487 -1.261760 0.037808 0 VAL=3 M V30 6 O 0.663797 -2.319264 0.271890 0 VAL=1 M V30 7 C 0.747443 0.073259 0.275697 0 VAL=3 M V30 8 C -0.612044 0.271686 0.659607 0 VAL=3 M V30 9 O -1.100781 1.244658 1.231170 0 VAL=1 M V30 10 C -1.650863 -0.881543 0.316827 0 M V30 11 C -1.909653 -1.636596 1.628353 0 M V30 12 C -2.904846 -0.299559 -0.246501 0 VAL=3 M V30 13 C -3.726264 0.552799 0.502991 0 VAL=3 M V30 14 C -4.890856 1.076678 -0.035422 0 VAL=3 M V30 15 C -5.272045 0.763796 -1.336730 0 VAL=3 M V30 16 C -4.456789 -0.066465 -2.100014 0 VAL=3 M V30 17 C -3.287979 -0.583735 -1.561780 0 VAL=3 M V30 18 C 1.598145 1.265633 0.163323 0 VAL=3 M V30 19 O 1.226975 2.430752 0.409233 0 VAL=1 M V30 20 C 2.935386 0.989079 -0.312435 0 VAL=3 M V30 21 O 3.851617 2.051014 -0.541715 0 M V30 22 C 4.115743 2.846352 0.589577 0 M V30 23 H 4.237974 -2.302056 -2.045430 0 M V30 24 H 5.946981 -1.963927 -1.631204 0 M V30 25 H 4.788924 -2.487266 -0.368830 0 M V30 26 H -1.230959 -1.577863 -0.412799 0 M V30 27 H -2.183799 -0.945812 2.428255 0 M V30 28 H -0.995037 -2.158643 1.910007 0 M V30 29 H -2.711575 -2.371659 1.508325 0 M V30 30 H -3.439195 0.817584 1.513207 0 M V30 31 H -5.517115 1.734488 0.562813 0 M V30 32 H -6.193037 1.163995 -1.753519 0 M V30 33 H -4.741632 -0.313172 -3.120396 0 M V30 34 H -2.664426 -1.230689 -2.171694 0 M V30 35 H 3.226150 3.405564 0.909259 0 M V30 36 H 4.475699 2.243113 1.440275 0 M V30 37 H 4.903045 3.562392 0.316955 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 23 M V30 3 1 1 24 M V30 4 1 1 25 M V30 5 1 2 3 M V30 6 1 3 4 M V30 7 1 3 20 M V30 8 1 4 5 M V30 9 1 5 6 M V30 10 1 5 7 M V30 11 1 7 8 M V30 12 1 7 18 M V30 13 1 8 9 M V30 14 1 8 10 M V30 15 1 10 11 M V30 16 1 10 12 M V30 17 1 10 26 M V30 18 1 11 27 M V30 19 1 11 28 M V30 20 1 11 29 M V30 21 1 12 13 M V30 22 1 12 17 M V30 23 1 13 14 M V30 24 1 13 30 M V30 25 1 14 15 M V30 26 1 14 31 M V30 27 1 15 16 M V30 28 1 15 32 M V30 29 1 16 17 M V30 30 1 16 33 M V30 31 1 17 34 M V30 32 1 18 19 M V30 33 1 18 20 M V30 34 1 20 21 M V30 35 1 21 22 M V30 36 1 22 35 M V30 37 1 22 36 M V30 38 1 22 37 M V30 END BOND M V30 END CTAB M END [\V3000]

aab6318faa4b4c1c3def7956f91e5cadfd514abad7bf1a4c7f308dcef9fec475

[H]C1C([H])C([H])C(C([H])(C(O)C2C(O)NC(OC([H])([H])[H])C(OC([H])([H])[H])C2O)C([H])([H])[H])C([H])C1[H]

[XYZ] 37 H15 C16 N1 O5 C 4.858 -1.511 -1.640 O 4.608 -0.540 -0.744 C 3.264 -0.364 -0.392 N 2.517 -1.417 -0.036 C 1.134 -1.305 0.047 O 0.543 -2.404 -0.032 C 0.649 0.081 0.242 C -0.663 0.170 0.774 O -0.964 1.023 1.585 C -1.631 -0.977 0.363 C -2.003 -1.763 1.653 C -2.894 -0.299 -0.139 C -3.582 0.688 0.485 C -4.581 1.315 -0.241 C -4.928 1.040 -1.578 C -4.363 -0.186 -2.043 C -3.261 -0.782 -1.441 C 1.546 1.280 0.137 O 1.266 2.459 0.326 C 2.909 0.956 -0.258 O 3.997 1.854 -0.386 C 3.720 3.086 0.083 H 5.062 -1.190 -2.650 H 5.812 -1.991 -1.399 H 4.003 -2.190 -1.689 H -1.161 -1.433 -0.545 H -1.122 -2.220 1.929 H -2.590 -2.595 1.304 H -2.454 -1.171 2.492 H -3.487 0.869 1.502 H -4.979 2.151 0.294 H -5.692 1.477 -2.166 H -4.824 -0.764 -2.895 H -2.682 -1.591 -1.825 H 3.464 3.140 1.203 H 4.591 3.736 0.021 H 2.943 3.576 -0.361[\XYZ]

[V2000] ChemNLP 3D 37 38 0 0 0 0 0 0 0 0999 V2000 4.8580 -1.5112 -1.6397 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6079 -0.5399 -0.7443 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2642 -0.3643 -0.3921 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5172 -1.4174 -0.0363 N 0 0 0 0 0 2 0 0 0 0 0 0 1.1335 -1.3054 0.0468 C 0 0 0 0 0 3 0 0 0 0 0 0 0.5430 -2.4036 -0.0321 O 0 0 0 0 0 1 0 0 0 0 0 0 0.6491 0.0813 0.2416 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.6630 0.1700 0.7741 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.9645 1.0234 1.5845 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.6309 -0.9771 0.3631 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0030 -1.7627 1.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8942 -0.2992 -0.1393 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.5824 0.6881 0.4849 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.5809 1.3154 -0.2407 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.9283 1.0404 -1.5783 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.3632 -0.1859 -2.0427 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.2613 -0.7819 -1.4408 C 0 0 0 0 0 3 0 0 0 0 0 0 1.5464 1.2803 0.1375 C 0 0 0 0 0 3 0 0 0 0 0 0 1.2657 2.4591 0.3259 O 0 0 0 0 0 1 0 0 0 0 0 0 2.9086 0.9556 -0.2576 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9969 1.8538 -0.3862 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7198 3.0859 0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0617 -1.1897 -2.6501 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8120 -1.9907 -1.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0028 -2.1899 -1.6888 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1615 -1.4334 -0.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1220 -2.2196 1.9288 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5903 -2.5947 1.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4539 -1.1712 2.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4866 0.8693 1.5018 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9794 2.1510 0.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6923 1.4765 -2.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8245 -0.7637 -2.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6816 -1.5914 -1.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4640 3.1404 1.2034 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5907 3.7357 0.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9433 3.5763 -0.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 23 1 0 1 24 1 0 1 25 1 0 2 3 1 0 3 4 1 0 3 20 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 7 18 1 0 8 9 1 0 8 10 1 0 10 11 1 0 10 12 1 0 10 26 1 0 11 27 1 0 11 28 1 0 11 29 1 0 12 13 1 0 12 17 1 0 13 14 1 0 13 30 1 0 14 15 1 0 14 31 1 0 15 16 1 0 15 32 1 0 16 17 1 0 16 33 1 0 17 34 1 0 18 19 1 0 18 20 1 0 20 21 1 0 21 22 1 0 22 35 1 0 22 36 1 0 22 37 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 37 38 0 0 0 M V30 BEGIN ATOM M V30 1 C 4.857960 -1.511182 -1.639744 0 M V30 2 O 4.607852 -0.539936 -0.744329 0 M V30 3 C 3.264197 -0.364335 -0.392100 0 VAL=3 M V30 4 N 2.517225 -1.417430 -0.036278 0 VAL=2 M V30 5 C 1.133509 -1.305412 0.046768 0 VAL=3 M V30 6 O 0.543037 -2.403628 -0.032072 0 VAL=1 M V30 7 C 0.649070 0.081321 0.241636 0 VAL=3 M V30 8 C -0.663026 0.169981 0.774068 0 VAL=3 M V30 9 O -0.964499 1.023352 1.584534 0 VAL=1 M V30 10 C -1.630936 -0.977069 0.363061 0 M V30 11 C -2.002970 -1.762722 1.653029 0 M V30 12 C -2.894242 -0.299208 -0.139312 0 VAL=3 M V30 13 C -3.582359 0.688107 0.484915 0 VAL=3 M V30 14 C -4.580913 1.315354 -0.240705 0 VAL=3 M V30 15 C -4.928328 1.040383 -1.578324 0 VAL=3 M V30 16 C -4.363199 -0.185880 -2.042701 0 VAL=3 M V30 17 C -3.261350 -0.781938 -1.440751 0 VAL=3 M V30 18 C 1.546389 1.280288 0.137497 0 VAL=3 M V30 19 O 1.265743 2.459057 0.325906 0 VAL=1 M V30 20 C 2.908601 0.955648 -0.257638 0 VAL=3 M V30 21 O 3.996913 1.853836 -0.386153 0 M V30 22 C 3.719794 3.085904 0.082982 0 M V30 23 H 5.061690 -1.189675 -2.650122 0 M V30 24 H 5.811972 -1.990723 -1.398986 0 M V30 25 H 4.002785 -2.189931 -1.688752 0 M V30 26 H -1.161482 -1.433381 -0.545372 0 M V30 27 H -1.121990 -2.219645 1.928807 0 M V30 28 H -2.590282 -2.594654 1.304493 0 M V30 29 H -2.453861 -1.171155 2.491664 0 M V30 30 H -3.486645 0.869290 1.501825 0 M V30 31 H -4.979354 2.151019 0.294489 0 M V30 32 H -5.692348 1.476543 -2.166360 0 M V30 33 H -4.824466 -0.763698 -2.895098 0 M V30 34 H -2.681595 -1.591434 -1.825010 0 M V30 35 H 3.463951 3.140381 1.203449 0 M V30 36 H 4.590714 3.735721 0.021287 0 M V30 37 H 2.943313 3.576281 -0.361107 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 23 M V30 3 1 1 24 M V30 4 1 1 25 M V30 5 1 2 3 M V30 6 1 3 4 M V30 7 1 3 20 M V30 8 1 4 5 M V30 9 1 5 6 M V30 10 1 5 7 M V30 11 1 7 8 M V30 12 1 7 18 M V30 13 1 8 9 M V30 14 1 8 10 M V30 15 1 10 11 M V30 16 1 10 12 M V30 17 1 10 26 M V30 18 1 11 27 M V30 19 1 11 28 M V30 20 1 11 29 M V30 21 1 12 13 M V30 22 1 12 17 M V30 23 1 13 14 M V30 24 1 13 30 M V30 25 1 14 15 M V30 26 1 14 31 M V30 27 1 15 16 M V30 28 1 15 32 M V30 29 1 16 17 M V30 30 1 16 33 M V30 31 1 17 34 M V30 32 1 18 19 M V30 33 1 18 20 M V30 34 1 20 21 M V30 35 1 21 22 M V30 36 1 22 35 M V30 37 1 22 36 M V30 38 1 22 37 M V30 END BOND M V30 END CTAB M END [\V3000]

25679ea67910f1fd24f6b133b1c4588d8f44e61ea0813f9e033b00bdf6b401b2

[H]C1C([H])C([H])C(C([H])(C(O)C2C(O)NC(OC([H])([H])[H])C(OC([H])([H])[H])C2O)C([H])([H])[H])C([H])C1[H]

[XYZ] 37 H15 C16 N1 O5 C 5.245 -1.616 -1.416 O 4.731 -0.472 -0.834 C 3.385 -0.315 -0.437 N 2.663 -1.379 -0.434 C 1.375 -1.375 -0.131 O 0.810 -2.484 -0.089 C 0.771 -0.185 0.366 C -0.629 0.058 0.701 O -0.980 1.087 1.242 C -1.761 -0.966 0.424 C -2.188 -1.681 1.684 C -2.954 -0.315 -0.179 C -3.565 0.948 0.272 C -4.504 1.617 -0.401 C -5.160 1.036 -1.431 C -4.751 -0.187 -1.869 C -3.573 -0.764 -1.300 C 1.652 1.035 0.369 O 1.249 2.177 0.667 C 2.945 0.889 -0.080 O 3.779 1.971 -0.412 C 3.582 3.249 0.068 H 5.350 -2.481 -0.733 H 4.682 -1.981 -2.267 H 6.168 -1.293 -1.818 H -1.358 -1.784 -0.203 H -2.449 -0.937 2.428 H -1.400 -2.230 1.988 H -3.082 -2.258 1.437 H -3.045 1.467 1.074 H -4.773 2.604 -0.066 H -6.082 1.478 -1.703 H -5.252 -0.503 -2.790 H -3.319 -1.799 -1.692 H 2.617 3.721 0.071 H 3.846 3.301 1.178 H 4.310 3.790 -0.405[\XYZ]

[V2000] ChemNLP 3D 37 38 0 0 0 0 0 0 0 0999 V2000 5.2455 -1.6160 -1.4157 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7312 -0.4721 -0.8343 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3855 -0.3148 -0.4370 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6633 -1.3794 -0.4342 N 0 0 0 0 0 2 0 0 0 0 0 0 1.3752 -1.3751 -0.1305 C 0 0 0 0 0 3 0 0 0 0 0 0 0.8096 -2.4844 -0.0887 O 0 0 0 0 0 1 0 0 0 0 0 0 0.7709 -0.1851 0.3665 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.6285 0.0579 0.7010 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.9799 1.0868 1.2422 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.7607 -0.9657 0.4237 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1882 -1.6805 1.6843 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9539 -0.3147 -0.1792 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.5653 0.9483 0.2717 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.5036 1.6169 -0.4010 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.1603 1.0357 -1.4309 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.7505 -0.1865 -1.8695 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.5732 -0.7636 -1.2998 C 0 0 0 0 0 3 0 0 0 0 0 0 1.6525 1.0346 0.3687 C 0 0 0 0 0 3 0 0 0 0 0 0 1.2492 2.1767 0.6668 O 0 0 0 0 0 1 0 0 0 0 0 0 2.9445 0.8890 -0.0796 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7786 1.9709 -0.4118 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 3.2491 0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3500 -2.4806 -0.7331 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6819 -1.9814 -2.2667 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1685 -1.2929 -1.8181 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3580 -1.7841 -0.2031 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4489 -0.9367 2.4281 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3997 -2.2303 1.9883 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0821 -2.2583 1.4366 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0454 1.4673 1.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7727 2.6041 -0.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0815 1.4777 -1.7029 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2520 -0.5028 -2.7902 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3187 -1.7990 -1.6923 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 3.7207 0.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8457 3.3011 1.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3099 3.7905 -0.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 23 1 0 1 24 1 0 1 25 1 0 2 3 1 0 3 4 1 0 3 20 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 7 18 1 0 8 9 1 0 8 10 1 0 10 11 1 0 10 12 1 0 10 26 1 0 11 27 1 0 11 28 1 0 11 29 1 0 12 13 1 0 12 17 1 0 13 14 1 0 13 30 1 0 14 15 1 0 14 31 1 0 15 16 1 0 15 32 1 0 16 17 1 0 16 33 1 0 17 34 1 0 18 19 1 0 18 20 1 0 20 21 1 0 21 22 1 0 22 35 1 0 22 36 1 0 22 37 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 37 38 0 0 0 M V30 BEGIN ATOM M V30 1 C 5.245451 -1.615977 -1.415664 0 M V30 2 O 4.731164 -0.472132 -0.834316 0 M V30 3 C 3.385457 -0.314847 -0.437033 0 VAL=3 M V30 4 N 2.663264 -1.379381 -0.434154 0 VAL=2 M V30 5 C 1.375201 -1.375084 -0.130538 0 VAL=3 M V30 6 O 0.809593 -2.484353 -0.088696 0 VAL=1 M V30 7 C 0.770933 -0.185102 0.366475 0 VAL=3 M V30 8 C -0.628539 0.057893 0.701015 0 VAL=3 M V30 9 O -0.979903 1.086766 1.242182 0 VAL=1 M V30 10 C -1.760679 -0.965651 0.423665 0 M V30 11 C -2.188226 -1.680519 1.684335 0 M V30 12 C -2.953864 -0.314693 -0.179161 0 VAL=3 M V30 13 C -3.565327 0.948273 0.271680 0 VAL=3 M V30 14 C -4.503645 1.616925 -0.401034 0 VAL=3 M V30 15 C -5.160258 1.035680 -1.430854 0 VAL=3 M V30 16 C -4.750538 -0.186548 -1.869466 0 VAL=3 M V30 17 C -3.573180 -0.763550 -1.299762 0 VAL=3 M V30 18 C 1.652465 1.034602 0.368671 0 VAL=3 M V30 19 O 1.249152 2.176651 0.666813 0 VAL=1 M V30 20 C 2.944541 0.889050 -0.079558 0 VAL=3 M V30 21 O 3.778592 1.970901 -0.411767 0 M V30 22 C 3.582314 3.249137 0.067536 0 M V30 23 H 5.350012 -2.480595 -0.733090 0 M V30 24 H 4.681906 -1.981421 -2.266719 0 M V30 25 H 6.168485 -1.292935 -1.818060 0 M V30 26 H -1.357960 -1.784128 -0.203123 0 M V30 27 H -2.448868 -0.936719 2.428052 0 M V30 28 H -1.399742 -2.230281 1.988296 0 M V30 29 H -3.082092 -2.258303 1.436617 0 M V30 30 H -3.045435 1.467302 1.073780 0 M V30 31 H -4.772655 2.604070 -0.065975 0 M V30 32 H -6.081505 1.477682 -1.702930 0 M V30 33 H -5.252010 -0.502844 -2.790210 0 M V30 34 H -3.318701 -1.799008 -1.692341 0 M V30 35 H 2.616672 3.720695 0.070912 0 M V30 36 H 3.845739 3.301092 1.178134 0 M V30 37 H 4.309901 3.790492 -0.404522 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 23 M V30 3 1 1 24 M V30 4 1 1 25 M V30 5 1 2 3 M V30 6 1 3 4 M V30 7 1 3 20 M V30 8 1 4 5 M V30 9 1 5 6 M V30 10 1 5 7 M V30 11 1 7 8 M V30 12 1 7 18 M V30 13 1 8 9 M V30 14 1 8 10 M V30 15 1 10 11 M V30 16 1 10 12 M V30 17 1 10 26 M V30 18 1 11 27 M V30 19 1 11 28 M V30 20 1 11 29 M V30 21 1 12 13 M V30 22 1 12 17 M V30 23 1 13 14 M V30 24 1 13 30 M V30 25 1 14 15 M V30 26 1 14 31 M V30 27 1 15 16 M V30 28 1 15 32 M V30 29 1 16 17 M V30 30 1 16 33 M V30 31 1 17 34 M V30 32 1 18 19 M V30 33 1 18 20 M V30 34 1 20 21 M V30 35 1 21 22 M V30 36 1 22 35 M V30 37 1 22 36 M V30 38 1 22 37 M V30 END BOND M V30 END CTAB M END [\V3000]

0eae952910107d2c7785e357702d073796779645df1ff2ca625817bdb10ad603

[H]C1C([H])C([H])C(C([H])(C(O)C2C(O)NC(OC([H])([H])[H])C(OC([H])([H])[H])C2O)C([H])([H])[H])C([H])C1[H]

[XYZ] 37 H15 C16 N1 O5 C 4.941 -1.853 -0.859 O 4.681 -0.486 -0.825 C 3.417 -0.309 -0.373 N 2.667 -1.352 -0.628 C 1.371 -1.230 -0.237 O 0.683 -2.277 -0.408 C 0.832 0.039 0.207 C -0.517 0.150 0.857 O -0.823 0.988 1.716 C -1.672 -0.726 0.305 C -2.193 -1.761 1.255 C -2.922 -0.146 -0.359 C -3.646 0.877 0.297 C -4.907 1.364 -0.103 C -5.460 0.699 -1.170 C -4.816 -0.386 -1.844 C -3.517 -0.836 -1.448 C 1.675 1.216 0.243 O 1.164 2.362 0.377 C 2.982 0.958 -0.131 O 4.140 1.843 0.012 C 4.011 3.294 -0.151 H 4.603 -2.363 0.017 H 4.497 -2.365 -1.724 H 5.987 -1.978 -0.921 H -1.208 -1.342 -0.463 H -1.523 -2.580 1.315 H -3.182 -2.158 1.077 H -2.228 -1.265 2.252 H -3.170 1.423 1.108 H -5.395 2.256 0.425 H -6.478 0.945 -1.559 H -5.398 -0.872 -2.633 H -2.947 -1.567 -2.027 H 3.122 3.682 -0.755 H 4.026 3.799 0.911 H 4.875 3.651 -0.720[\XYZ]

[V2000] ChemNLP 3D 37 38 0 0 0 0 0 0 0 0999 V2000 4.9414 -1.8529 -0.8591 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6810 -0.4858 -0.8252 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4167 -0.3093 -0.3727 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6668 -1.3524 -0.6284 N 0 0 0 0 0 2 0 0 0 0 0 0 1.3714 -1.2300 -0.2371 C 0 0 0 0 0 3 0 0 0 0 0 0 0.6827 -2.2772 -0.4084 O 0 0 0 0 0 1 0 0 0 0 0 0 0.8318 0.0394 0.2072 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.5168 0.1502 0.8569 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.8228 0.9876 1.7161 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.6724 -0.7256 0.3053 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1932 -1.7611 1.2545 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9222 -0.1461 -0.3595 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.6462 0.8771 0.2971 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.9068 1.3640 -0.1034 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.4600 0.6991 -1.1700 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.8160 -0.3861 -1.8439 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.5166 -0.8360 -1.4479 C 0 0 0 0 0 3 0 0 0 0 0 0 1.6750 1.2159 0.2427 C 0 0 0 0 0 3 0 0 0 0 0 0 1.1640 2.3618 0.3770 O 0 0 0 0 0 1 0 0 0 0 0 0 2.9818 0.9576 -0.1312 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1404 1.8430 0.0117 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0114 3.2936 -0.1513 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6026 -2.3632 0.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4975 -2.3652 -1.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9872 -1.9778 -0.9209 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2084 -1.3415 -0.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5230 -2.5802 1.3148 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1819 -2.1584 1.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2283 -1.2648 2.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1701 1.4228 1.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3953 2.2557 0.4248 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4783 0.9450 -1.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3984 -0.8717 -2.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9468 -1.5670 -2.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1216 3.6820 -0.7549 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0258 3.7988 0.9109 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8746 3.6507 -0.7196 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 23 1 0 1 24 1 0 1 25 1 0 2 3 1 0 3 4 1 0 3 20 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 7 18 1 0 8 9 1 0 8 10 1 0 10 11 1 0 10 12 1 0 10 26 1 0 11 27 1 0 11 28 1 0 11 29 1 0 12 13 1 0 12 17 1 0 13 14 1 0 13 30 1 0 14 15 1 0 14 31 1 0 15 16 1 0 15 32 1 0 16 17 1 0 16 33 1 0 17 34 1 0 18 19 1 0 18 20 1 0 20 21 1 0 21 22 1 0 22 35 1 0 22 36 1 0 22 37 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 37 38 0 0 0 M V30 BEGIN ATOM M V30 1 C 4.941401 -1.852882 -0.859059 0 M V30 2 O 4.680967 -0.485841 -0.825246 0 M V30 3 C 3.416724 -0.309340 -0.372740 0 VAL=3 M V30 4 N 2.666790 -1.352375 -0.628360 0 VAL=2 M V30 5 C 1.371414 -1.229984 -0.237104 0 VAL=3 M V30 6 O 0.682656 -2.277213 -0.408375 0 VAL=1 M V30 7 C 0.831821 0.039425 0.207222 0 VAL=3 M V30 8 C -0.516827 0.150171 0.856877 0 VAL=3 M V30 9 O -0.822822 0.987568 1.716137 0 VAL=1 M V30 10 C -1.672417 -0.725566 0.305296 0 M V30 11 C -2.193159 -1.761066 1.254519 0 M V30 12 C -2.922158 -0.146118 -0.359487 0 VAL=3 M V30 13 C -3.646175 0.877058 0.297054 0 VAL=3 M V30 14 C -4.906818 1.363995 -0.103431 0 VAL=3 M V30 15 C -5.459971 0.699098 -1.170021 0 VAL=3 M V30 16 C -4.815994 -0.386118 -1.843948 0 VAL=3 M V30 17 C -3.516577 -0.835966 -1.447912 0 VAL=3 M V30 18 C 1.675030 1.215908 0.242728 0 VAL=3 M V30 19 O 1.163958 2.361812 0.377048 0 VAL=1 M V30 20 C 2.981800 0.957645 -0.131162 0 VAL=3 M V30 21 O 4.140389 1.842991 0.011709 0 M V30 22 C 4.011417 3.293610 -0.151275 0 M V30 23 H 4.602640 -2.363180 0.017213 0 M V30 24 H 4.497492 -2.365218 -1.724169 0 M V30 25 H 5.987194 -1.977824 -0.920933 0 M V30 26 H -1.208383 -1.341550 -0.462651 0 M V30 27 H -1.522961 -2.580208 1.314753 0 M V30 28 H -3.181902 -2.158415 1.076952 0 M V30 29 H -2.228336 -1.264828 2.251704 0 M V30 30 H -3.170050 1.422847 1.107675 0 M V30 31 H -5.395264 2.255727 0.424767 0 M V30 32 H -6.478281 0.944957 -1.559241 0 M V30 33 H -5.398414 -0.871681 -2.633029 0 M V30 34 H -2.946791 -1.567001 -2.026978 0 M V30 35 H 3.121632 3.682045 -0.754936 0 M V30 36 H 4.025826 3.798759 0.910922 0 M V30 37 H 4.874555 3.650725 -0.719617 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 23 M V30 3 1 1 24 M V30 4 1 1 25 M V30 5 1 2 3 M V30 6 1 3 4 M V30 7 1 3 20 M V30 8 1 4 5 M V30 9 1 5 6 M V30 10 1 5 7 M V30 11 1 7 8 M V30 12 1 7 18 M V30 13 1 8 9 M V30 14 1 8 10 M V30 15 1 10 11 M V30 16 1 10 12 M V30 17 1 10 26 M V30 18 1 11 27 M V30 19 1 11 28 M V30 20 1 11 29 M V30 21 1 12 13 M V30 22 1 12 17 M V30 23 1 13 14 M V30 24 1 13 30 M V30 25 1 14 15 M V30 26 1 14 31 M V30 27 1 15 16 M V30 28 1 15 32 M V30 29 1 16 17 M V30 30 1 16 33 M V30 31 1 17 34 M V30 32 1 18 19 M V30 33 1 18 20 M V30 34 1 20 21 M V30 35 1 21 22 M V30 36 1 22 35 M V30 37 1 22 36 M V30 38 1 22 37 M V30 END BOND M V30 END CTAB M END [\V3000]

aadf6ca40f7fbb390c72df60692a7f41b3073418009488abe1040b8e586fae16

[H]C1C([H])C([H])C(C([H])(C(O)C2C(O)NC(OC([H])([H])[H])C(OC([H])([H])[H])C2O)C([H])([H])[H])C([H])C1[H]

[XYZ] 37 H15 C16 N1 O5 C 4.990 -1.803 -1.269 O 4.673 -0.473 -0.834 C 3.343 -0.269 -0.535 N 2.584 -1.349 -0.466 C 1.270 -1.257 -0.087 O 0.618 -2.313 0.071 C 0.730 0.118 0.161 C -0.585 0.288 0.562 O -1.072 1.280 1.102 C -1.661 -0.865 0.282 C -1.847 -1.507 1.673 C -2.958 -0.311 -0.261 C -3.638 0.702 0.452 C -4.855 1.160 -0.027 C -5.349 0.712 -1.243 C -4.705 -0.328 -2.011 C -3.577 -0.882 -1.473 C 1.573 1.326 0.134 O 1.252 2.488 0.305 C 2.933 1.029 -0.324 O 3.911 2.113 -0.463 C 4.365 2.557 0.851 H 4.512 -2.027 -2.254 H 6.092 -1.789 -1.356 H 4.647 -2.541 -0.469 H -1.231 -1.606 -0.430 H -1.816 -0.786 2.554 H -0.963 -2.227 1.750 H -2.841 -2.007 1.686 H -3.262 1.018 1.450 H -5.424 1.927 0.528 H -6.189 1.133 -1.736 H -5.224 -0.711 -2.931 H -3.119 -1.725 -2.073 H 3.544 3.047 1.464 H 4.788 1.742 1.498 H 5.201 3.286 0.622[\XYZ]

[V2000] ChemNLP 3D 37 38 0 0 0 0 0 0 0 0999 V2000 4.9900 -1.8026 -1.2694 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6730 -0.4733 -0.8344 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3431 -0.2687 -0.5350 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5836 -1.3485 -0.4656 N 0 0 0 0 0 2 0 0 0 0 0 0 1.2704 -1.2573 -0.0868 C 0 0 0 0 0 3 0 0 0 0 0 0 0.6185 -2.3129 0.0707 O 0 0 0 0 0 1 0 0 0 0 0 0 0.7305 0.1181 0.1605 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.5848 0.2882 0.5616 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.0717 1.2804 1.1018 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.6614 -0.8652 0.2822 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8474 -1.5069 1.6733 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9582 -0.3114 -0.2607 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.6381 0.7022 0.4517 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.8550 1.1596 -0.0271 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.3485 0.7121 -1.2428 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.7050 -0.3284 -2.0114 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.5768 -0.8820 -1.4735 C 0 0 0 0 0 3 0 0 0 0 0 0 1.5730 1.3258 0.1335 C 0 0 0 0 0 3 0 0 0 0 0 0 1.2515 2.4885 0.3052 O 0 0 0 0 0 1 0 0 0 0 0 0 2.9332 1.0294 -0.3239 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9112 2.1133 -0.4634 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3648 2.5572 0.8506 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5118 -2.0273 -2.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0918 -1.7886 -1.3561 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6470 -2.5414 -0.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2311 -1.6063 -0.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8164 -0.7856 2.5537 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9631 -2.2274 1.7496 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8411 -2.0073 1.6862 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2618 1.0176 1.4496 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4238 1.9273 0.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1894 1.1332 -1.7364 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2239 -0.7110 -2.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1191 -1.7251 -2.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5440 3.0465 1.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7878 1.7423 1.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2008 3.2859 0.6221 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 23 1 0 1 24 1 0 1 25 1 0 2 3 1 0 3 4 1 0 3 20 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 7 18 1 0 8 9 1 0 8 10 1 0 10 11 1 0 10 12 1 0 10 26 1 0 11 27 1 0 11 28 1 0 11 29 1 0 12 13 1 0 12 17 1 0 13 14 1 0 13 30 1 0 14 15 1 0 14 31 1 0 15 16 1 0 15 32 1 0 16 17 1 0 16 33 1 0 17 34 1 0 18 19 1 0 18 20 1 0 20 21 1 0 21 22 1 0 22 35 1 0 22 36 1 0 22 37 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 37 38 0 0 0 M V30 BEGIN ATOM M V30 1 C 4.990031 -1.802635 -1.269412 0 M V30 2 O 4.673029 -0.473307 -0.834382 0 M V30 3 C 3.343078 -0.268706 -0.534996 0 VAL=3 M V30 4 N 2.583582 -1.348510 -0.465555 0 VAL=2 M V30 5 C 1.270378 -1.257316 -0.086771 0 VAL=3 M V30 6 O 0.618480 -2.312891 0.070736 0 VAL=1 M V30 7 C 0.730463 0.118118 0.160537 0 VAL=3 M V30 8 C -0.584791 0.288201 0.561614 0 VAL=3 M V30 9 O -1.071729 1.280364 1.101792 0 VAL=1 M V30 10 C -1.661354 -0.865211 0.282191 0 M V30 11 C -1.847434 -1.506940 1.673347 0 M V30 12 C -2.958178 -0.311446 -0.260697 0 VAL=3 M V30 13 C -3.638080 0.702203 0.451662 0 VAL=3 M V30 14 C -4.855005 1.159561 -0.027101 0 VAL=3 M V30 15 C -5.348511 0.712122 -1.242786 0 VAL=3 M V30 16 C -4.704975 -0.328366 -2.011356 0 VAL=3 M V30 17 C -3.576799 -0.881994 -1.473490 0 VAL=3 M V30 18 C 1.572967 1.325819 0.133512 0 VAL=3 M V30 19 O 1.251538 2.488461 0.305186 0 VAL=1 M V30 20 C 2.933162 1.029365 -0.323872 0 VAL=3 M V30 21 O 3.911198 2.113255 -0.463381 0 M V30 22 C 4.364807 2.557160 0.850618 0 M V30 23 H 4.511821 -2.027348 -2.254000 0 M V30 24 H 6.091802 -1.788572 -1.356109 0 M V30 25 H 4.646989 -2.541372 -0.469210 0 M V30 26 H -1.231093 -1.606348 -0.430399 0 M V30 27 H -1.816404 -0.785615 2.553730 0 M V30 28 H -0.963111 -2.227449 1.749622 0 M V30 29 H -2.841084 -2.007271 1.686192 0 M V30 30 H -3.261784 1.017645 1.449609 0 M V30 31 H -5.423805 1.927310 0.528419 0 M V30 32 H -6.189392 1.133228 -1.736407 0 M V30 33 H -5.223890 -0.711019 -2.931078 0 M V30 34 H -3.119069 -1.725111 -2.073107 0 M V30 35 H 3.544016 3.046532 1.463990 0 M V30 36 H 4.787844 1.742329 1.498359 0 M V30 37 H 5.200841 3.285940 0.622067 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 23 M V30 3 1 1 24 M V30 4 1 1 25 M V30 5 1 2 3 M V30 6 1 3 4 M V30 7 1 3 20 M V30 8 1 4 5 M V30 9 1 5 6 M V30 10 1 5 7 M V30 11 1 7 8 M V30 12 1 7 18 M V30 13 1 8 9 M V30 14 1 8 10 M V30 15 1 10 11 M V30 16 1 10 12 M V30 17 1 10 26 M V30 18 1 11 27 M V30 19 1 11 28 M V30 20 1 11 29 M V30 21 1 12 13 M V30 22 1 12 17 M V30 23 1 13 14 M V30 24 1 13 30 M V30 25 1 14 15 M V30 26 1 14 31 M V30 27 1 15 16 M V30 28 1 15 32 M V30 29 1 16 17 M V30 30 1 16 33 M V30 31 1 17 34 M V30 32 1 18 19 M V30 33 1 18 20 M V30 34 1 20 21 M V30 35 1 21 22 M V30 36 1 22 35 M V30 37 1 22 36 M V30 38 1 22 37 M V30 END BOND M V30 END CTAB M END [\V3000]

759b2c62515abc2269b099294155bcff98cce47741de4d2d2d7a773e69d2519c

[H]C1C([H])C([H])C(C([H])(C(O)C2C(O)NC(OC([H])([H])[H])C(OC([H])([H])[H])C2O)C([H])([H])[H])C([H])C1[H]

[XYZ] 37 H15 C16 N1 O5 C 4.968 -2.000 -1.071 O 4.758 -0.690 -0.705 C 3.426 -0.325 -0.394 N 2.613 -1.368 -0.381 C 1.285 -1.234 -0.056 O 0.617 -2.301 0.052 C 0.797 0.105 0.237 C -0.575 0.315 0.616 O -1.144 1.298 1.074 C -1.586 -0.856 0.207 C -1.823 -1.689 1.499 C -2.874 -0.261 -0.302 C -3.776 0.381 0.637 C -5.051 0.824 0.247 C -5.441 0.747 -1.090 C -4.581 0.138 -2.085 C -3.316 -0.348 -1.668 C 1.580 1.293 0.054 O 1.151 2.439 0.245 C 3.020 0.974 -0.287 O 3.971 1.953 -0.528 C 4.090 3.050 0.411 H 4.415 -2.250 -2.011 H 6.048 -2.019 -1.260 H 4.608 -2.772 -0.290 H -1.174 -1.480 -0.637 H -2.256 -1.038 2.254 H -0.912 -2.205 1.824 H -2.538 -2.467 1.189 H -3.435 0.540 1.691 H -5.693 1.381 0.923 H -6.493 1.053 -1.397 H -4.964 0.002 -3.093 H -2.530 -0.729 -2.341 H 3.078 3.522 0.641 H 4.460 2.670 1.430 H 4.794 3.788 0.019[\XYZ]

[V2000] ChemNLP 3D 37 38 0 0 0 0 0 0 0 0999 V2000 4.9677 -2.0002 -1.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7579 -0.6901 -0.7050 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4261 -0.3246 -0.3939 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6126 -1.3676 -0.3807 N 0 0 0 0 0 2 0 0 0 0 0 0 1.2850 -1.2337 -0.0557 C 0 0 0 0 0 3 0 0 0 0 0 0 0.6174 -2.3013 0.0525 O 0 0 0 0 0 1 0 0 0 0 0 0 0.7966 0.1052 0.2370 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.5753 0.3152 0.6160 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.1436 1.2982 1.0738 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.5859 -0.8560 0.2066 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8226 -1.6891 1.4989 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8741 -0.2607 -0.3022 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.7760 0.3812 0.6371 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.0513 0.8245 0.2466 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.4406 0.7469 -1.0903 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.5809 0.1376 -2.0848 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.3156 -0.3479 -1.6684 C 0 0 0 0 0 3 0 0 0 0 0 0 1.5802 1.2927 0.0540 C 0 0 0 0 0 3 0 0 0 0 0 0 1.1506 2.4385 0.2451 O 0 0 0 0 0 1 0 0 0 0 0 0 3.0200 0.9744 -0.2870 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9715 1.9535 -0.5285 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0902 3.0499 0.4113 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4150 -2.2500 -2.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0484 -2.0188 -1.2604 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6082 -2.7724 -0.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1736 -1.4801 -0.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2563 -1.0382 2.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9124 -2.2050 1.8241 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5382 -2.4675 1.1887 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4348 0.5397 1.6906 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6926 1.3810 0.9227 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4926 1.0533 -1.3968 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9638 0.0016 -3.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5305 -0.7291 -2.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0776 3.5218 0.6413 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4598 2.6697 1.4297 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7945 3.7880 0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 23 1 0 1 24 1 0 1 25 1 0 2 3 1 0 3 4 1 0 3 20 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 7 18 1 0 8 9 1 0 8 10 1 0 10 11 1 0 10 12 1 0 10 26 1 0 11 27 1 0 11 28 1 0 11 29 1 0 12 13 1 0 12 17 1 0 13 14 1 0 13 30 1 0 14 15 1 0 14 31 1 0 15 16 1 0 15 32 1 0 16 17 1 0 16 33 1 0 17 34 1 0 18 19 1 0 18 20 1 0 20 21 1 0 21 22 1 0 22 35 1 0 22 36 1 0 22 37 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 37 38 0 0 0 M V30 BEGIN ATOM M V30 1 C 4.967722 -2.000216 -1.070894 0 M V30 2 O 4.757922 -0.690110 -0.705005 0 M V30 3 C 3.426147 -0.324633 -0.393854 0 VAL=3 M V30 4 N 2.612591 -1.367581 -0.380702 0 VAL=2 M V30 5 C 1.284986 -1.233657 -0.055699 0 VAL=3 M V30 6 O 0.617414 -2.301258 0.052456 0 VAL=1 M V30 7 C 0.796643 0.105179 0.236984 0 VAL=3 M V30 8 C -0.575281 0.315215 0.615952 0 VAL=3 M V30 9 O -1.143577 1.298245 1.073828 0 VAL=1 M V30 10 C -1.585871 -0.856012 0.206606 0 M V30 11 C -1.822568 -1.689053 1.498850 0 M V30 12 C -2.874117 -0.260739 -0.302151 0 VAL=3 M V30 13 C -3.775997 0.381166 0.637084 0 VAL=3 M V30 14 C -5.051281 0.824481 0.246619 0 VAL=3 M V30 15 C -5.440613 0.746851 -1.090321 0 VAL=3 M V30 16 C -4.580946 0.137586 -2.084837 0 VAL=3 M V30 17 C -3.315590 -0.347919 -1.668440 0 VAL=3 M V30 18 C 1.580234 1.292665 0.053969 0 VAL=3 M V30 19 O 1.150607 2.438510 0.245131 0 VAL=1 M V30 20 C 3.019994 0.974422 -0.286985 0 VAL=3 M V30 21 O 3.971455 1.953471 -0.528459 0 M V30 22 C 4.090191 3.049887 0.411323 0 M V30 23 H 4.415025 -2.249992 -2.011030 0 M V30 24 H 6.048391 -2.018804 -1.260373 0 M V30 25 H 4.608236 -2.772427 -0.289789 0 M V30 26 H -1.173556 -1.480123 -0.637104 0 M V30 27 H -2.256279 -1.038249 2.253696 0 M V30 28 H -0.912374 -2.205034 1.824118 0 M V30 29 H -2.538160 -2.467469 1.188742 0 M V30 30 H -3.434848 0.539689 1.690608 0 M V30 31 H -5.692584 1.380992 0.922693 0 M V30 32 H -6.492587 1.053311 -1.396756 0 M V30 33 H -4.963817 0.001620 -3.092930 0 M V30 34 H -2.530489 -0.729099 -2.340878 0 M V30 35 H 3.077642 3.521820 0.641314 0 M V30 36 H 4.459769 2.669673 1.429705 0 M V30 37 H 4.794460 3.788020 0.018663 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 23 M V30 3 1 1 24 M V30 4 1 1 25 M V30 5 1 2 3 M V30 6 1 3 4 M V30 7 1 3 20 M V30 8 1 4 5 M V30 9 1 5 6 M V30 10 1 5 7 M V30 11 1 7 8 M V30 12 1 7 18 M V30 13 1 8 9 M V30 14 1 8 10 M V30 15 1 10 11 M V30 16 1 10 12 M V30 17 1 10 26 M V30 18 1 11 27 M V30 19 1 11 28 M V30 20 1 11 29 M V30 21 1 12 13 M V30 22 1 12 17 M V30 23 1 13 14 M V30 24 1 13 30 M V30 25 1 14 15 M V30 26 1 14 31 M V30 27 1 15 16 M V30 28 1 15 32 M V30 29 1 16 17 M V30 30 1 16 33 M V30 31 1 17 34 M V30 32 1 18 19 M V30 33 1 18 20 M V30 34 1 20 21 M V30 35 1 21 22 M V30 36 1 22 35 M V30 37 1 22 36 M V30 38 1 22 37 M V30 END BOND M V30 END CTAB M END [\V3000]

066c6b92159ebc5667f153bdf3a386365630ec951e595bb58d9b21a7b2c8065a

[H]C1C([H])C([H])C(C([H])(C(O)C2C(O)NC(OC([H])([H])[H])C(OC([H])([H])[H])C2O)C([H])([H])[H])C([H])C1[H]

[XYZ] 37 H15 C16 N1 O5 C 5.119 -1.939 -0.842 O 4.723 -0.529 -0.940 C 3.378 -0.303 -0.581 N 2.618 -1.369 -0.511 C 1.231 -1.217 -0.252 O 0.556 -2.255 -0.133 C 0.744 0.148 0.038 C -0.540 0.398 0.442 O -1.002 1.410 0.963 C -1.665 -0.766 0.191 C -1.853 -1.368 1.596 C -3.006 -0.308 -0.265 C -3.697 0.640 0.543 C -5.015 1.000 0.093 C -5.649 0.414 -1.042 C -4.874 -0.391 -1.929 C -3.516 -0.634 -1.550 C 1.674 1.340 0.040 O 1.345 2.501 0.421 C 3.019 1.055 -0.411 O 4.024 2.100 -0.388 C 4.331 2.521 0.975 H 4.401 -2.709 -1.314 H 6.107 -2.090 -1.319 H 5.120 -2.254 0.287 H -1.279 -1.485 -0.498 H -2.181 -0.708 2.430 H -0.997 -1.962 1.876 H -2.691 -2.058 1.526 H -3.325 1.037 1.467 H -5.576 1.603 0.822 H -6.696 0.642 -1.260 H -5.324 -0.853 -2.855 H -2.857 -1.230 -2.213 H 3.572 3.146 1.403 H 4.608 1.648 1.722 H 5.298 3.158 1.012[\XYZ]

[V2000] ChemNLP 3D 37 38 0 0 0 0 0 0 0 0999 V2000 5.1192 -1.9391 -0.8423 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7229 -0.5290 -0.9397 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3777 -0.3031 -0.5813 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6182 -1.3688 -0.5109 N 0 0 0 0 0 2 0 0 0 0 0 0 1.2307 -1.2169 -0.2518 C 0 0 0 0 0 3 0 0 0 0 0 0 0.5561 -2.2552 -0.1330 O 0 0 0 0 0 1 0 0 0 0 0 0 0.7442 0.1476 0.0378 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.5402 0.3983 0.4423 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.0020 1.4103 0.9628 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.6652 -0.7662 0.1914 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8525 -1.3678 1.5965 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0059 -0.3085 -0.2654 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.6965 0.6397 0.5427 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.0151 0.9997 0.0926 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.6491 0.4140 -1.0425 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.8739 -0.3907 -1.9291 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.5161 -0.6335 -1.5504 C 0 0 0 0 0 3 0 0 0 0 0 0 1.6743 1.3397 0.0404 C 0 0 0 0 0 3 0 0 0 0 0 0 1.3452 2.5014 0.4208 O 0 0 0 0 0 1 0 0 0 0 0 0 3.0195 1.0553 -0.4114 C 0 0 0 0 0 3 0 0 0 0 0 0 4.0245 2.0997 -0.3882 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3310 2.5213 0.9752 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4012 -2.7093 -1.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1071 -2.0899 -1.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1198 -2.2538 0.2875 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2786 -1.4854 -0.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1806 -0.7081 2.4295 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9975 -1.9622 1.8761 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6911 -2.0583 1.5264 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3246 1.0368 1.4666 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5757 1.6028 0.8223 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6962 0.6422 -1.2597 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3242 -0.8531 -2.8546 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8567 -1.2297 -2.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 3.1461 1.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6081 1.6481 1.7223 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2981 3.1582 1.0123 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 23 1 0 1 24 1 0 1 25 1 0 2 3 1 0 3 4 1 0 3 20 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 7 18 1 0 8 9 1 0 8 10 1 0 10 11 1 0 10 12 1 0 10 26 1 0 11 27 1 0 11 28 1 0 11 29 1 0 12 13 1 0 12 17 1 0 13 14 1 0 13 30 1 0 14 15 1 0 14 31 1 0 15 16 1 0 15 32 1 0 16 17 1 0 16 33 1 0 17 34 1 0 18 19 1 0 18 20 1 0 20 21 1 0 21 22 1 0 22 35 1 0 22 36 1 0 22 37 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 37 38 0 0 0 M V30 BEGIN ATOM M V30 1 C 5.119210 -1.939119 -0.842274 0 M V30 2 O 4.722928 -0.529013 -0.939695 0 M V30 3 C 3.377679 -0.303148 -0.581271 0 VAL=3 M V30 4 N 2.618158 -1.368758 -0.510943 0 VAL=2 M V30 5 C 1.230722 -1.216853 -0.251830 0 VAL=3 M V30 6 O 0.556111 -2.255181 -0.132994 0 VAL=1 M V30 7 C 0.744244 0.147568 0.037831 0 VAL=3 M V30 8 C -0.540171 0.398333 0.442338 0 VAL=3 M V30 9 O -1.001975 1.410278 0.962827 0 VAL=1 M V30 10 C -1.665150 -0.766150 0.191389 0 M V30 11 C -1.852514 -1.367831 1.596483 0 M V30 12 C -3.005890 -0.308470 -0.265360 0 VAL=3 M V30 13 C -3.696530 0.639735 0.542688 0 VAL=3 M V30 14 C -5.015063 0.999709 0.092628 0 VAL=3 M V30 15 C -5.649139 0.414032 -1.042461 0 VAL=3 M V30 16 C -4.873876 -0.390722 -1.929068 0 VAL=3 M V30 17 C -3.516139 -0.633535 -1.550424 0 VAL=3 M V30 18 C 1.674323 1.339723 0.040422 0 VAL=3 M V30 19 O 1.345159 2.501445 0.420802 0 VAL=1 M V30 20 C 3.019493 1.055267 -0.411426 0 VAL=3 M V30 21 O 4.024453 2.099672 -0.388249 0 M V30 22 C 4.331008 2.521271 0.975245 0 M V30 23 H 4.401222 -2.709295 -1.314010 0 M V30 24 H 6.107122 -2.089852 -1.319207 0 M V30 25 H 5.119825 -2.253834 0.287493 0 M V30 26 H -1.278573 -1.485429 -0.498108 0 M V30 27 H -2.180636 -0.708070 2.429501 0 M V30 28 H -0.997481 -1.962180 1.876077 0 M V30 29 H -2.691088 -2.058272 1.526371 0 M V30 30 H -3.324593 1.036812 1.466632 0 M V30 31 H -5.575665 1.602801 0.822302 0 M V30 32 H -6.696223 0.642159 -1.259677 0 M V30 33 H -5.324212 -0.853149 -2.854612 0 M V30 34 H -2.856651 -1.229659 -2.213284 0 M V30 35 H 3.572262 3.146142 1.402677 0 M V30 36 H 4.608138 1.648145 1.722309 0 M V30 37 H 5.298145 3.158171 1.012349 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 23 M V30 3 1 1 24 M V30 4 1 1 25 M V30 5 1 2 3 M V30 6 1 3 4 M V30 7 1 3 20 M V30 8 1 4 5 M V30 9 1 5 6 M V30 10 1 5 7 M V30 11 1 7 8 M V30 12 1 7 18 M V30 13 1 8 9 M V30 14 1 8 10 M V30 15 1 10 11 M V30 16 1 10 12 M V30 17 1 10 26 M V30 18 1 11 27 M V30 19 1 11 28 M V30 20 1 11 29 M V30 21 1 12 13 M V30 22 1 12 17 M V30 23 1 13 14 M V30 24 1 13 30 M V30 25 1 14 15 M V30 26 1 14 31 M V30 27 1 15 16 M V30 28 1 15 32 M V30 29 1 16 17 M V30 30 1 16 33 M V30 31 1 17 34 M V30 32 1 18 19 M V30 33 1 18 20 M V30 34 1 20 21 M V30 35 1 21 22 M V30 36 1 22 35 M V30 37 1 22 36 M V30 38 1 22 37 M V30 END BOND M V30 END CTAB M END [\V3000]