9824350 -OEChem-05062405203D 67 69 0 1 0 0 0 0 0999 V2000 3.1056 0.1740 0.7043 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5904 -0.9481 3.3072 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9050 -2.6304 -0.5604 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8131 1.2194 1.7878 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9170 -3.2715 2.9645 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2145 -0.6916 -1.2590 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0953 -0.8082 0.8805 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6800 0.3438 -0.2099 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9392 -2.8522 2.0528 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1211 2.5600 0.7607 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7050 1.2937 1.4884 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7427 0.0572 0.5783 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0581 3.8062 1.6381 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1898 2.9255 -0.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0650 4.9594 0.6398 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4950 4.3954 -0.6628 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2956 -1.2552 1.2737 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1291 -0.1456 0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1180 -1.1817 1.8702 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4894 -0.8387 -1.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0736 -1.1226 -2.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5264 -0.9166 -1.8696 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3316 -1.6514 2.3326 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1124 -0.4607 -3.4523 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6121 -0.2500 -3.2398 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4030 -1.5581 -0.2396 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4578 -0.6874 -4.1403 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8545 0.3525 0.9233 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7385 -1.7138 -1.1118 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9529 -0.4944 -2.4321 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6325 1.3911 -0.5333 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1448 2.4750 0.3757 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2941 1.4332 1.9081 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3773 1.1804 2.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0433 0.2894 -0.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1290 3.8284 2.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8959 3.8664 2.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3573 2.3167 -1.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8614 2.8150 -0.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4804 5.8088 1.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0891 5.3129 0.4732 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2368 4.4903 -1.4641 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4027 4.9348 -0.9815 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2966 -2.0453 0.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1612 -0.4991 2.7253 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3925 -2.1761 2.2436 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1651 -2.2105 -2.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1030 -0.9502 -1.6238 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3264 -0.5390 -1.2251 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6631 -2.0007 -1.9605 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9403 0.6172 -3.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3048 -0.8560 -4.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5780 0.8397 -3.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5687 -0.4939 -3.7146 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4911 -0.1322 -5.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5684 -1.7505 -4.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0980 -1.9716 -0.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5358 -2.6534 -1.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5546 -1.2052 -1.6357 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0607 0.1393 -2.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6985 0.0470 -3.0241 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6746 -1.3977 -2.9863 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6728 -3.5123 1.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3766 1.8226 -1.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6380 0.9651 -0.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6039 2.1776 0.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7172 -2.9415 2.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 23 2 0 0 0 0 3 26 2 0 0 0 0 4 28 2 0 0 0 0 5 9 1 0 0 0 0 5 67 1 0 0 0 0 6 18 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 19 1 0 0 0 0 7 26 1 0 0 0 0 7 28 1 0 0 0 0 8 20 1 0 0 0 0 8 28 1 0 0 0 0 8 31 1 0 0 0 0 9 23 1 0 0 0 0 9 63 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 16 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 19 1 0 0 0 0 17 23 1 0 0 0 0 17 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 26 1 0 0 0 0 20 29 1 0 0 0 0 20 30 1 0 0 0 0 21 24 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 25 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 24 27 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 27 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 31 66 1 0 0 0 0 M END > 9824350 > 1 > 3 24 10 34 29 19 23 21 31 4 16 8 14 33 11 17 30 22 25 18 7 6 15 12 5 27 13 26 9 20 28 32 2 1 > 22 1 -0.57 12 0.06 17 0.06 18 0.57 19 0.3 2 -0.57 20 0.36 21 0.3 22 0.3 23 0.57 26 0.57 28 0.69 3 -0.57 31 0.3 4 -0.57 5 -0.44 6 -0.66 63 0.37 67 0.4 7 -0.42 8 -0.66 9 -0.39 > 11.8 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 9 donor 3 20 29 30 hydrophobe 5 10 13 14 15 16 rings 5 7 8 20 26 28 rings 6 6 21 22 24 25 27 rings > 31 > 2 > 0 > 0 > 0 > 0 > 1 > 3 > 0095E85E00000003 > 63.329 > 45.672 > 10165383 225 17098094686438431313 11578080 2 16528409300668337756 12156800 1 17404296300572405958 12788726 201 18050019800183635084 13149001 5 17903392472972441328 133893 2 17339604713329234812 13681431 1 17986417635336744668 14251757 17 17391109123482359132 17980427 23 17699247175677839609 17980427 26 17759767697374152384 20600515 1 18272363161890385266 21285901 2 17199129716063593093 21304303 282 17827108146143024644 23419403 2 16607789646637211366 23559900 14 16702016452997048627 238 59 17482856831653103604 26353 1 17985297155678759628 340366 18 17702130026715526593 3493558 16 14215710986715941342 35225 105 17689713065266347741 376196 1 17765707314795912849 4280585 95 18130520647512262244 46194498 28 18058171803141469429 5262128 65 18201167649467067297 550186 7 17336709390144304666 57527306 92 17472195717886733665 > 588.69 6.49 4.58 3.9 6.69 7.46 -0.52 -2.96 3.48 -2.81 0.56 -3.89 -3.59 0.02 > 1217.49 > 338.8 > 2 5 10 $$$$