56589241 -OEChem-05062412323D 91 94 0 1 0 0 0 0 0999 V2000 1.9218 -3.4860 0.4432 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2160 -2.2168 0.3698 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2074 2.8021 1.1117 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0718 -1.1839 -1.2461 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3350 0.6041 3.0547 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3219 1.0142 -1.9395 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4660 0.3876 -0.0622 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0931 0.7597 0.4367 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7336 1.1114 1.2714 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1431 0.4376 -0.0476 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8777 -1.3727 1.0294 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2610 -0.5618 2.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3116 -2.7810 1.5312 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0728 -0.6450 0.4369 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0039 0.8952 1.8076 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1540 -2.8937 0.0262 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1035 -1.3875 -0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4951 -3.4775 -1.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1576 1.5660 1.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1137 -1.5651 -0.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2799 1.1223 0.9971 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1778 -3.6618 2.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1893 1.4546 -0.2516 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8624 -2.9483 -1.8078 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5536 -5.0133 -1.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4210 -3.0728 -2.3648 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4132 1.6453 0.6382 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4907 0.9219 1.8729 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5492 2.3277 -0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4977 1.4309 -0.8211 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9597 0.9327 2.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9514 1.5591 -0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7141 3.6612 -0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4296 2.1870 -1.7719 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9323 0.0004 1.3372 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9226 0.6283 -0.8323 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2402 -2.4661 -0.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8558 4.3797 -0.6779 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9841 3.4460 -1.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3994 0.5963 -0.6374 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5693 1.2016 -2.6177 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2964 1.6605 -4.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6507 -1.0301 2.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9658 -0.5682 3.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0483 -2.6784 2.3413 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0897 1.4398 2.7601 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9200 -3.1820 0.7584 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0087 -0.9141 -0.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3462 0.4967 0.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3048 2.1644 0.6523 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3789 -4.1645 1.2563 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5001 -3.1536 2.7413 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6248 -4.4900 2.6192 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4272 0.9434 -1.1924 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8304 2.4431 -0.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6277 -3.0768 -1.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8367 -1.8930 -2.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2033 -3.4969 -2.6944 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2842 -5.3377 -0.5024 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5835 -5.4475 -0.9867 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8496 -5.4508 -2.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4262 -3.4293 -2.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3714 -1.9899 -2.5171 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6445 -3.5150 -3.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1196 2.2354 1.5175 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7644 0.6936 1.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4064 1.9266 2.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7362 0.5433 3.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0223 1.6266 -0.6786 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3714 2.5705 -0.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0989 0.8715 -0.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9348 0.6938 -1.4057 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9967 4.2760 0.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2503 1.5307 -2.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8804 2.4624 -2.6814 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5271 -1.0174 1.2931 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8890 -0.0388 1.8671 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1141 1.0188 -1.8346 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4745 -0.3640 -0.9537 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1608 -2.7118 -0.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9535 -3.3187 -1.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4236 -1.5844 -1.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4667 4.9242 -1.5465 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2607 5.1271 0.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6502 3.9715 -1.8097 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5892 3.1654 -0.2445 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1208 0.2550 -2.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1606 1.9588 -2.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7288 2.5969 -4.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6896 0.9218 -4.5683 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2300 1.8138 -4.5826 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 16 1 0 0 0 0 2 20 1 0 0 0 0 2 37 1 0 0 0 0 3 19 2 0 0 0 0 4 20 2 0 0 0 0 5 28 2 0 0 0 0 6 40 1 0 0 0 0 6 41 1 0 0 0 0 7 40 2 0 0 0 0 8 14 1 0 0 0 0 8 19 1 0 0 0 0 8 23 1 0 0 0 0 9 28 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 10 40 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 20 1 0 0 0 0 12 15 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 22 1 0 0 0 0 13 45 1 0 0 0 0 14 17 2 0 0 0 0 15 19 1 0 0 0 0 15 21 1 0 0 0 0 15 46 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 18 24 1 0 0 0 0 18 25 1 0 0 0 0 18 26 1 0 0 0 0 21 28 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 27 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 29 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 29 30 1 0 0 0 0 29 33 2 0 0 0 0 30 34 1 0 0 0 0 30 71 1 0 0 0 0 30 72 1 0 0 0 0 31 35 1 0 0 0 0 31 67 1 0 0 0 0 31 68 1 0 0 0 0 32 36 1 0 0 0 0 32 69 1 0 0 0 0 32 70 1 0 0 0 0 33 38 1 0 0 0 0 33 73 1 0 0 0 0 34 39 1 0 0 0 0 34 74 1 0 0 0 0 34 75 1 0 0 0 0 35 76 1 0 0 0 0 35 77 1 0 0 0 0 36 78 1 0 0 0 0 36 79 1 0 0 0 0 37 80 1 0 0 0 0 37 81 1 0 0 0 0 37 82 1 0 0 0 0 38 39 1 0 0 0 0 38 83 1 0 0 0 0 38 84 1 0 0 0 0 39 85 1 0 0 0 0 39 86 1 0 0 0 0 41 42 1 0 0 0 0 41 87 1 0 0 0 0 41 88 1 0 0 0 0 42 89 1 0 0 0 0 42 90 1 0 0 0 0 42 91 1 0 0 0 0 M END > 56589241 > 1.4 > 4 42 52 21 11 50 1 30 57 45 16 36 5 62 46 37 44 40 14 6 43 13 54 25 12 24 48 55 19 8 22 60 53 18 38 33 28 49 39 35 41 27 15 31 23 10 9 47 34 26 32 51 63 61 2 17 29 20 56 58 59 7 3 > 35 1 -0.56 10 -0.66 11 0.2 13 0.28 14 -0.03 15 0.06 16 0.42 17 -0.29 19 0.57 2 -0.43 20 0.66 21 0.06 23 0.3 27 0.14 28 0.57 29 -0.28 3 -0.57 30 0.14 31 0.3 32 0.3 33 -0.29 35 0.3 36 0.3 37 0.28 38 0.14 4 -0.57 40 0.78 41 0.28 48 0.15 5 -0.57 6 -0.43 7 -0.57 73 0.15 8 -0.47 9 -0.66 > 15.2 > 10 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 acceptor 4 18 24 25 26 hydrophobe 6 1 11 13 14 16 17 rings 6 29 30 33 34 38 39 rings 6 8 11 12 14 15 19 rings 6 9 10 31 32 35 36 rings > 42 > 4 > 0 > 0 > 0 > 0 > 1 > 2 > 035F7BB900000004 > 97.9917 > 50.77 > 10190206 1 17845669156228626096 11135926 11 18271258195485572256 11297010 23 18341621412989892348 11297750 10 13337224952294433672 12522641 33 18408890650419929916 13150687 139 18342186587156071916 13540713 5 17773051755842127697 14040221 97 18190755312890735185 15082195 135 18130795538631629494 15324884 4 17679619750476095234 15439362 3 18267884821193042776 19304671 126 17968929778954942941 20721686 146 16877656872724341260 20775438 99 18342740702019620642 21033648 29 17022908922117135041 21344244 246 18343591720113948194 23569943 247 13393628795504969900 27425 322 17241623895721827392 3388396 114 18202291289889635032 45266715 3 18411710885166085684 5372103 7 18040431122323443293 6058803 2 17699867119446554065 6669772 16 18340222842361975346 9555976 147 13623828158368502081 > 808.31 21.79 5.55 2.71 29.74 3.79 -1.18 -25.36 -19.12 -13.69 -1.94 5.15 -0.14 2.02 > 1684.001 > 454.2 > 2 5 10 $$$$