54679655 -OEChem-05052414423D 53 55 0 0 0 0 0 0 0999 V2000 0.3743 -3.0710 1.4022 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1151 0.2927 -1.9454 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8613 -2.7055 -0.6387 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0176 -0.1675 -1.1606 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1225 -0.4525 -0.0047 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2946 -1.3687 -0.2276 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9826 2.1198 -1.2875 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6280 0.8359 -2.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7616 2.7766 -0.6348 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1619 4.0272 0.1521 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8567 -0.9302 -0.2912 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2775 -1.8933 0.5495 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6352 -0.3486 -1.2061 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9828 4.7075 0.8508 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0364 -1.3853 -0.3011 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8194 -2.1038 0.5246 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2512 -0.7404 -0.2555 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1069 -2.6433 1.4059 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3855 5.9092 1.6915 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0584 -1.4918 0.5988 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4243 -1.6012 -0.3373 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4864 -2.4436 1.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5283 -0.2935 0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0342 0.9466 0.4175 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4156 1.0928 0.4786 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1568 2.1113 0.7283 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2372 0.0095 0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6327 -1.1887 -0.1577 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4323 2.8231 -1.9992 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7371 1.9359 -0.5163 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4991 0.4102 -2.5419 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9279 1.0877 -2.8375 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0264 3.0423 -1.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2758 2.0799 0.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6412 4.7452 -0.5248 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9114 3.7537 0.9055 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4757 3.9813 1.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2515 5.0271 0.0989 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7621 -0.0237 -0.8897 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7128 -3.4132 2.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0851 5.6166 2.4807 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8655 6.6742 1.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5049 6.3552 2.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1329 -1.3343 0.6095 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1106 -3.0346 2.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5687 0.3690 0.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7760 -2.9049 2.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8675 2.0426 0.7509 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5141 1.8939 1.5879 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5376 2.3721 -0.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7426 3.0016 0.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3166 0.1001 0.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2289 -2.0638 -0.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 47 1 0 0 0 0 2 13 2 0 0 0 0 3 21 2 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 5 21 1 0 0 0 0 5 23 1 0 0 0 0 5 46 1 0 0 0 0 6 23 1 0 0 0 0 6 28 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 9 34 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 12 1 0 0 0 0 11 17 2 0 0 0 0 12 16 1 0 0 0 0 12 18 2 0 0 0 0 13 15 1 0 0 0 0 14 19 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 16 2 0 0 0 0 15 21 1 0 0 0 0 17 20 1 0 0 0 0 17 39 1 0 0 0 0 18 22 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 22 2 0 0 0 0 20 44 1 0 0 0 0 22 45 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 2 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 28 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 M END > 54679655 > 1 > 2 38 62 33 44 65 15 85 51 66 16 75 80 56 79 67 82 81 27 25 18 21 17 42 60 61 48 41 30 53 6 71 76 54 74 73 22 45 49 34 40 70 68 46 14 19 47 36 7 24 55 72 83 84 37 43 26 78 64 31 20 86 13 50 58 39 77 29 8 9 69 11 35 57 59 63 10 12 4 32 28 23 1 3 52 5 > 32 1 -0.53 11 0.12 12 0.03 13 0.62 15 0.03 16 0.05 17 -0.15 18 -0.15 2 -0.57 20 -0.15 21 0.62 22 -0.15 23 0.43 24 -0.14 25 -0.15 26 0.14 27 -0.15 28 0.16 3 -0.57 39 0.15 4 -0.48 40 0.15 44 0.15 45 0.15 46 0.37 47 0.45 48 0.15 5 -0.55 52 0.15 53 0.15 6 -0.62 8 0.3 > 8 > 10 1 1 donor 1 19 hydrophobe 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 acceptor 4 7 9 10 14 hydrophobe 6 11 12 17 18 20 22 rings 6 4 11 12 13 15 16 rings 6 6 23 24 25 27 28 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 11 > 0342586700000002 > 77.0662 > 50.772 > 10439779 11 18342172314779833040 10554248 39 9366804931882058787 1100329 8 18408323310746168362 11456790 92 18115878408595798249 12107183 9 17254550505341329499 12156800 1 12173333825776603720 12166972 35 18261394412179432819 12236239 1 18335420141070108695 12788726 201 18266195945947719764 13140716 1 18041002881254723474 13533116 47 18187087282403637239 13583140 156 18190195648703398643 13878862 14 18116131390468849445 14178342 30 17464541180095531950 14466204 15 18265051336519685833 14739800 52 18199181965742958152 14849402 71 18262523701185237364 14955137 171 18336830788534125190 15475509 8 18193575384676833638 15475509 84 18263078812580776340 17980427 23 18130207350885692926 17980427 26 18052244387311276404 18336668 15 18187084997143503852 18681886 176 18343584036138458982 20739085 24 17530975673836793702 21033648 29 17559373787408344171 21344244 78 18264475214049326458 21475661 188 17911804879434467812 21591340 35 18267591384437162848 22122407 14 18338250275974254241 23559900 14 18131085821852788471 345986 75 17897431801621847914 350125 39 18113900442135784415 3680242 22 18338811026429614161 376196 1 17410502404225973436 46194498 28 10879725268572582945 474 4 17823428269360131927 5104073 3 18188221978603930291 56638632 10 18196911461726786160 5895379 119 17845391967344244961 653340 110 17549263631851630024 67856867 119 18408884062235249935 7288768 16 17476348878142156396 84936 182 18193000541641723956 9896288 288 17692805996402712074 9981440 41 17544749492247239208 > 543.68 11.12 5.78 1.47 15.28 11.39 0.24 -4.36 -1.82 -5.42 -3.53 -1.43 0.41 -1.77 > 1156.896 > 300.3 > 2 5 10 $$$$