70698654 -OEChem-04182423073D 52 56 0 0 0 0 0 0 0999 V2000 -7.7307 -0.3033 0.0088 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.2396 -1.7006 -2.3683 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2896 -1.4546 2.4140 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6170 -1.9046 0.0263 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6221 1.1135 -0.0752 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7365 -1.5373 0.0838 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5509 3.0542 -0.1386 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2822 0.8008 -0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8564 -0.5780 0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5982 0.1070 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6458 2.0231 -0.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1180 -1.2166 0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5803 -0.9273 0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7318 2.4741 -0.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7687 2.2447 -0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9630 0.3942 -0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2708 -1.0295 1.2252 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2458 -1.1537 -1.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0518 -2.2544 0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6014 -1.4821 -1.1847 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6265 -1.3580 1.2279 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8736 -0.6595 0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4212 -1.9776 0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2917 -1.5842 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 2.3887 1.1754 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4874 2.3162 -1.2386 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8055 2.6043 1.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8653 2.5317 -1.2112 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5243 2.6757 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4608 -1.5760 -3.5568 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5358 -1.2079 3.5996 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5439 -0.8231 -0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6771 2.9976 -0.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3246 1.4161 -0.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6990 -0.8430 2.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6553 -1.0592 -2.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7194 -3.2876 0.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1247 -2.8049 0.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8824 2.3346 2.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9891 2.2049 -2.1988 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3192 2.7136 2.1536 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4253 2.5845 -2.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5976 2.8405 0.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6595 -2.3218 -3.5948 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0880 -0.5545 -3.6895 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1268 -1.7826 -4.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1646 -0.1779 3.6348 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7363 -1.9451 3.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2197 -1.3275 4.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5554 -1.2383 -0.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4326 -0.1678 0.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4037 -0.2499 -0.9609 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 20 1 0 0 0 0 2 30 1 0 0 0 0 3 21 1 0 0 0 0 3 31 1 0 0 0 0 4 24 1 0 0 0 0 4 32 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 6 9 2 0 0 0 0 6 12 1 0 0 0 0 7 11 1 0 0 0 0 7 14 2 0 0 0 0 8 9 1 0 0 0 0 8 11 2 0 0 0 0 9 13 1 0 0 0 0 10 12 2 0 0 0 0 10 16 1 0 0 0 0 11 15 1 0 0 0 0 12 19 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 33 1 0 0 0 0 15 25 2 0 0 0 0 15 26 1 0 0 0 0 16 22 2 0 0 0 0 16 34 1 0 0 0 0 17 21 1 0 0 0 0 17 35 1 0 0 0 0 18 20 2 0 0 0 0 18 36 1 0 0 0 0 19 23 2 0 0 0 0 19 37 1 0 0 0 0 20 24 1 0 0 0 0 21 24 2 0 0 0 0 22 23 1 0 0 0 0 23 38 1 0 0 0 0 25 27 1 0 0 0 0 25 39 1 0 0 0 0 26 28 2 0 0 0 0 26 40 1 0 0 0 0 27 29 2 0 0 0 0 27 41 1 0 0 0 0 28 29 1 0 0 0 0 28 42 1 0 0 0 0 29 43 1 0 0 0 0 30 44 1 0 0 0 0 30 45 1 0 0 0 0 30 46 1 0 0 0 0 31 47 1 0 0 0 0 31 48 1 0 0 0 0 31 49 1 0 0 0 0 32 50 1 0 0 0 0 32 51 1 0 0 0 0 32 52 1 0 0 0 0 M END > 70698654 > 0.8 > 1 > 43 1 -0.11 10 -0.02 11 0.17 12 0.18 13 0.09 14 0.04 15 0.05 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 0.08 22 0.11 23 -0.15 24 0.08 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 0.28 31 0.28 32 0.28 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 5 0.33 6 -0.63 7 -0.57 8 -0.24 9 0.45 > 5 > 11 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 3 5 7 14 cation 5 5 7 8 11 14 rings 6 10 12 16 19 22 23 rings 6 13 17 18 20 21 24 rings 6 15 25 26 27 28 29 rings 6 5 6 8 9 10 12 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0436C69E00000001 > 125.9659 > 55.958 > 10165383 225 17203320144446282874 1100329 8 18124601886178761793 11963148 33 17832138695034394563 12107698 1 18409164407065869082 12236239 1 17604150315838298115 12422481 6 18201990066662884672 12741549 16 17488737857762988610 12788726 201 18114744816148814059 13140716 1 18411137996621652017 14955137 171 18060701676381050316 15324884 4 17557127416443493604 15420108 30 17556278893882595296 15721738 202 18131637781079610952 16112460 7 18341346552320450105 17909252 39 18057910033253010846 20600515 1 17979058406744029688 20691752 17 17458349627960805880 20905425 154 18411139168857540956 21033648 29 17416947457524120003 21133665 82 17760656167559266380 21421861 104 18114731720302989601 21792934 111 18411134737242374577 22182313 1 18334001805809603813 23557571 272 18130224835375495803 23559900 14 18411696591224767531 3004659 81 18334292072441424395 335352 9 18409445870233701575 3411729 13 18266174109753926552 350125 39 18410013230069178165 4093350 32 17989494043412258923 5104073 3 18337397141013768675 513532 50 16343422911598153161 57527293 21 17914302828324550362 59755656 215 18338521961971371844 6823239 73 18272092652023138198 > 631.94 12.29 3.5 2.09 21.24 2.32 -0.08 -4.84 -0.22 -2.44 0.21 -3.82 -1.48 0.27 > 1400.03 > 349.3 > 2 5 10 $$$$