6615655 -OEChem-05042407513D 53 56 0 0 0 0 0 0 0999 V2000 0.3511 0.2921 -0.4602 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3080 -2.8783 -1.3146 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8028 -1.2488 0.6315 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7565 0.1918 1.7834 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6962 -0.5748 -1.0784 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5390 1.7802 -0.7197 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.2773 1.2796 -0.1766 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1196 -0.5950 -1.3829 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9553 -0.7890 -0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9323 -1.7383 -1.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0382 0.5953 -0.7775 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5284 -1.3970 -0.7316 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4487 -2.3013 -0.6495 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2878 -2.0748 0.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3884 0.3192 0.5679 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8573 -2.0238 -0.3121 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0644 -2.2550 1.4038 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1650 0.1391 1.7125 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2607 -2.0806 1.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7475 -1.7130 -1.3264 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6403 2.8097 -0.3873 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5030 -1.1480 2.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5028 -1.5039 0.3204 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5933 -1.8187 1.3299 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0800 -1.4510 -1.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4476 3.1525 0.9467 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9521 3.4761 -1.3956 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5562 4.1735 1.2765 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0609 4.4972 -1.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1370 4.8458 0.2701 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5079 -0.3429 -0.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5623 0.3823 0.5863 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3998 0.3402 -1.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3190 -1.4029 -2.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2395 -3.3521 -0.8379 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9556 -2.9455 -0.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1398 1.3277 0.2513 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3283 -3.2572 1.7289 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5079 1.0010 2.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5614 -2.3252 1.8064 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4309 -1.6754 -2.3654 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1082 -1.2884 3.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9170 -1.8612 2.3663 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7617 -1.2372 -1.8257 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9856 2.6358 1.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1018 3.2128 -2.4393 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4024 4.4453 2.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4788 5.0210 -1.8496 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8310 5.6409 0.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9972 -0.9032 -1.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8465 0.4280 -0.6328 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0958 1.4166 -1.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0188 1.8382 0.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 10 2 0 0 0 0 3 23 1 0 0 0 0 3 31 1 0 0 0 0 4 32 2 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 11 2 0 0 0 0 6 21 1 0 0 0 0 7 32 1 0 0 0 0 7 52 1 0 0 0 0 7 53 1 0 0 0 0 8 9 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 3 0 0 0 13 16 1 0 0 0 0 13 35 1 0 0 0 0 14 17 1 0 0 0 0 14 36 1 0 0 0 0 15 18 2 0 0 0 0 15 37 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 22 2 0 0 0 0 17 38 1 0 0 0 0 18 22 1 0 0 0 0 18 39 1 0 0 0 0 19 24 1 0 0 0 0 19 40 1 0 0 0 0 20 25 2 0 0 0 0 20 41 1 0 0 0 0 21 26 2 0 0 0 0 21 27 1 0 0 0 0 22 42 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 26 28 1 0 0 0 0 26 45 1 0 0 0 0 27 29 2 0 0 0 0 27 46 1 0 0 0 0 28 30 2 0 0 0 0 28 47 1 0 0 0 0 29 30 1 0 0 0 0 29 48 1 0 0 0 0 30 49 1 0 0 0 0 31 32 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 M END > 6615655 > 1 > 2 3 16 13 19 20 11 5 7 15 8 18 14 12 10 17 9 4 6 1 > 49 1 -0.24 10 0.62 11 0.65 12 0.12 13 -0.18 14 -0.15 15 -0.15 16 0.03 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.18 22 -0.15 23 0.08 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 0.34 32 0.57 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.42 52 0.37 53 0.37 6 -0.63 7 -0.8 8 0.44 9 -0.14 > 7.4 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 5 1 5 10 11 12 rings 6 16 19 20 23 24 25 rings 6 21 26 27 28 29 30 rings 6 9 14 15 17 18 22 rings > 32 > 0 > 0 > 0 > 1 > 0 > 1 > 2 > 0064F26700000002 > 94.8835 > 40.605 > 10006869 2 18341893026684715692 10074138 170 17902765520028519504 10162869 55 18201433719277568943 10439779 11 18056194906519585569 11399510 152 17683257120093825155 11456790 92 18187653488131796875 11646440 116 18410852135860404644 12788726 201 18334860511727313182 13008946 113 18117557547129369292 13150687 139 10303815432509993360 13782708 43 17531812475532901483 14028597 1 17822850866704941058 14466204 15 18410011018160864799 15131766 46 15911609537839021458 15448158 71 17622737826478666865 17868525 174 18264772227890867024 17980427 23 17631159961030121430 19301679 30 18191585255682613058 20511986 3 17346310505719343103 21033648 29 17702929435845730834 21223535 225 18341040819332008885 24771293 8 18059282284168511902 2838139 119 18412263944331901471 345986 75 17896860120311507514 3552219 110 17967532364400703404 5104073 3 18190746529904680795 54728670 133 18196351655778966484 57359948 33 12103029794387776771 58260988 647 15213573443768116274 6086070 43 18190153820455051767 6371009 1 18273220794377851841 653340 110 18126852590643540904 79837 15 17906444425716052448 9777508 108 17908988704159555860 > 629.84 17.87 5.3 1.64 24.94 8.98 -0.37 -8.53 -9.65 -1.68 0.23 -1.06 -0.16 -0.61 > 1362.345 > 346 > 2 5 10 $$$$