72676461 -OEChem-04232410303D 70 74 0 1 0 0 0 0 0999 V2000 -5.0923 -1.1483 1.6297 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6801 1.3424 1.1125 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1763 3.8985 -0.0557 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7814 -5.9122 -0.8594 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2751 0.0051 0.7659 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1468 2.0341 0.3714 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0956 -1.0999 -0.0930 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9280 3.8202 -0.9692 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3361 -0.0119 0.6852 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2154 0.1103 -0.5897 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1595 -0.6963 1.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0950 1.4069 1.1987 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9288 -0.7920 0.3556 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5978 0.7093 -0.3254 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5297 -0.0520 2.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1499 -0.1593 0.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4406 1.3052 0.2813 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1451 -2.1816 0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2895 -0.4235 -0.6594 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5568 -0.5599 0.6781 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5119 -2.3409 -0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7642 0.9934 -1.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7828 -0.8401 -0.7155 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0049 0.3258 -1.6972 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3437 1.6473 1.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8898 3.2936 -0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3218 -3.3258 -0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0920 -3.5775 -0.4957 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8874 -4.5690 -0.3324 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2539 -4.6919 -0.5599 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8255 5.1029 -1.6274 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3059 6.2485 -0.7445 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1888 -5.9722 -1.0817 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7685 6.1109 -0.3463 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3613 -0.8884 -1.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7035 0.7024 -1.3586 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5998 -0.6906 2.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3322 -1.7495 1.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7644 2.0765 1.2852 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5174 1.3295 2.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1621 0.6594 -1.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5310 1.7660 -0.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0843 -0.6203 2.7769 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4369 0.9713 2.4023 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9437 1.5609 -0.6558 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7309 -0.9295 -1.4621 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0752 -0.9092 -0.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1393 1.5365 -1.7881 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9955 1.6554 -0.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3289 -0.7235 0.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9823 -1.8366 -1.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9454 0.8707 -1.5857 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8745 0.0469 -2.7491 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0735 1.0902 2.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2980 2.7179 1.6919 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7508 -3.2616 0.1299 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1595 -3.6044 -0.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2432 -5.4426 -0.3969 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8296 3.3659 -1.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2379 1.5727 1.8749 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7856 5.2758 -1.9249 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4285 5.0459 -2.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1710 7.1935 -1.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6939 6.3042 0.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4838 -5.3855 -1.9583 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7515 -5.6920 -0.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4368 -7.0163 -1.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9343 5.2229 0.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4109 6.0417 -1.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0836 6.9841 0.2339 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 2 0 0 0 0 2 25 1 0 0 0 0 2 60 1 0 0 0 0 3 26 2 0 0 0 0 4 30 1 0 0 0 0 4 33 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 20 1 0 0 0 0 6 12 1 0 0 0 0 6 17 1 0 0 0 0 6 26 1 0 0 0 0 7 16 1 0 0 0 0 7 21 1 0 0 0 0 7 47 1 0 0 0 0 8 26 1 0 0 0 0 8 31 1 0 0 0 0 8 59 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 15 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 16 2 0 0 0 0 13 18 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 17 25 1 0 0 0 0 17 45 1 0 0 0 0 18 21 2 0 0 0 0 18 27 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 19 46 1 0 0 0 0 21 28 1 0 0 0 0 22 24 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 27 29 2 0 0 0 0 27 56 1 0 0 0 0 28 30 2 0 0 0 0 28 57 1 0 0 0 0 29 30 1 0 0 0 0 29 58 1 0 0 0 0 31 32 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 32 34 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 M END > 72676461 > 1 > 1 14 21 42 40 34 9 28 38 17 33 39 23 19 31 35 24 11 25 18 7 45 37 36 20 29 6 12 16 43 44 30 13 22 26 41 15 32 4 27 8 10 3 2 5 > 32 1 -0.57 12 0.3 13 -0.18 14 0.3 15 0.3 16 -0.33 17 0.48 19 0.05 2 -0.68 20 0.58 21 -0.15 25 0.28 26 0.69 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.08 31 0.3 33 0.28 4 -0.36 47 0.27 5 -0.66 56 0.15 57 0.15 58 0.15 59 0.37 6 -0.66 60 0.4 7 0.03 8 -0.73 9 0.18 > 10.4 > 14 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 34 hydrophobe 1 4 acceptor 1 7 cation 1 7 donor 1 8 donor 4 19 22 23 24 rings 5 7 13 16 18 21 rings 6 18 21 27 28 29 30 rings 6 5 9 10 11 14 15 rings 6 6 9 12 13 16 17 rings > 34 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0454F46D00000001 > 80.2061 > 71.223 > 10556698 54 17174853634005965037 10622 236 17558518436772982431 10985338 1 17538519522374296847 11135609 149 18051665812319540639 11386260 185 18192971761741672853 11763715 3 17977972101591965663 12202916 173 18260816090881516466 12342043 65 17680184913071404003 12608794 3 17905572800473302364 12788726 201 17253435596060384403 13540713 4 17408219393344020530 13690498 29 17332835758566101406 13911987 19 18263667163487205750 140371 6 18408048407101290441 14294032 229 17400085660997130945 14659021 117 17758963619093265898 14790565 3 18049441748972278621 15420108 30 17758385658324187700 15444296 8 17765714616187127423 15775530 1 17835787617860261256 15878777 1 16988022517120482561 15950262 2 15143245561603228894 16090146 7 17983881118278602872 17539 30 17545041502720814455 19315958 150 18193294082242678739 19319366 153 18058723749246434911 20642791 105 17910379920875514930 20775438 99 17472372649222573125 21033648 144 17898859221292364369 21133410 171 17104212146151785355 23559900 14 18408038503507566027 24941158 1 18263622061925004101 255183 451 18198900315142171599 3103668 31 16824459502575587391 3380486 145 17763766303210473336 376196 1 17969780985253027785 38695281 34 18048316935877155021 4017518 198 18270962470783137070 4353968 344 17906749007912884854 4403749 210 17979905343765624704 46194498 28 18261664961740530965 5223283 242 18193838142538963277 6058803 2 18059028215758062265 6677587 24 17685447244193061621 6695519 79 17766291143154585715 70251023 43 18124591981562106027 > 656.3 11.23 9.67 1.45 25.84 3.08 -0.36 -1.74 3.42 -21.09 5.48 0.94 0.31 1.36 > 1401.142 > 362.5 > 2 5 10 $$$$