5910585 -OEChem-04252401513D 42 44 0 0 0 0 0 0 0999 V2000 4.2526 -0.3541 -0.6982 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9806 0.6653 1.2303 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4966 -0.9179 -0.7357 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8090 1.1504 -0.6166 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8804 2.1255 -0.5509 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6725 -0.4731 -0.4779 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9065 0.4478 0.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7847 0.5375 0.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4136 0.0058 -1.7181 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0046 -1.9157 -0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6559 1.0637 1.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3807 0.8082 0.2282 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5852 0.2124 -0.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8978 1.7809 1.2765 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1091 0.3602 -0.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8058 -0.9361 -0.3324 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4720 -0.9878 0.4962 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9742 0.0733 -0.2554 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6468 0.1141 -0.6767 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2795 -2.0090 0.4185 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6139 -2.0367 0.8342 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8670 -0.9656 0.9021 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6512 0.0580 0.5555 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1474 1.1929 -0.2401 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1538 1.0441 -1.9555 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4989 -0.0470 -1.5835 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1382 -0.5944 -2.5923 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7128 -2.5925 -0.9344 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4553 -2.2386 0.7681 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0737 -2.0452 0.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5367 1.7599 1.9244 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0252 -0.4738 -1.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3787 2.7581 1.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1089 1.4051 2.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8219 1.9617 1.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0695 0.7181 -1.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3079 1.0886 -0.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3210 0.9525 -1.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6172 -2.8281 0.6853 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9691 -2.8808 1.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2582 -1.7901 1.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6935 0.0816 0.8545 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 2 7 2 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 18 1 0 0 0 0 4 24 1 0 0 0 0 5 24 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 18 2 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 19 38 1 0 0 0 0 20 21 2 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 23 2 0 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 M END > 5910585 > 0.8 > 1 78 27 104 67 101 111 91 65 42 126 87 32 122 53 82 86 31 125 47 69 98 73 9 105 75 120 21 68 108 60 36 88 110 34 35 6 41 76 23 5 29 59 10 8 109 97 33 46 113 37 83 100 14 7 17 81 18 39 71 90 40 116 49 51 13 25 3 24 4 114 11 99 107 119 70 55 95 57 28 79 121 63 12 74 2 20 16 43 54 124 26 106 117 48 92 61 85 50 93 66 115 19 30 62 56 123 44 112 15 77 45 52 103 72 38 22 94 96 58 84 64 80 89 102 118 > 29 1 -0.36 11 -0.14 12 -0.14 13 -0.29 14 0.14 15 0.42 16 0.08 17 0.03 18 0.08 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.18 23 -0.14 24 0.71 3 -0.36 31 0.15 32 0.15 38 0.15 39 0.15 4 -0.23 40 0.15 41 0.15 42 0.15 5 -0.57 6 0.34 7 0.49 8 0.08 > 4.4 > 9 1 1 acceptor 1 14 hydrophobe 1 2 acceptor 1 3 acceptor 1 5 acceptor 3 6 9 10 hydrophobe 5 1 6 7 8 11 rings 6 16 17 18 19 20 21 rings 6 4 17 18 22 23 24 rings > 24 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 005A303900000001 > 72.9454 > 45.7 > 10066227 112 18411420652424394068 10299344 5 17604154817327631478 10319926 262 18262237823993278723 10638233 991 15502665918112921214 10674148 151 17967533463659039178 11089746 13 15626223528435721154 11524674 6 18201721764731511151 11545043 162 18336547230640162123 11796584 16 18409447016447027458 12236239 1 16660364787583148380 13402501 40 18272650138852544689 13533116 47 18131073684744941694 13878862 14 16916769808887092504 13914758 101 16558477391871065019 14251732 16 9439395830943117239 14251758 9 18131635590661990212 14251764 18 17530966912103158431 14341114 176 18410858788896959152 14347424 109 17489586749991734218 14856354 85 16370731452391858035 14933364 13 18334861631727282012 15142383 8 18413385432896075504 15183329 4 18131635556191514658 15348495 7 18340485693832684314 15461852 350 18410571813058692471 15537594 2 14923937985670244555 15716309 27 15357695288621189741 15799311 1 16153430528086722778 17093844 174 18408599288665555921 17844677 252 18260832635042727356 20281389 69 18131070445938277601 20511986 3 13973683871590479373 20567600 75 18341896277041100430 21033648 29 18200861976375625000 21279426 13 18268712718698122550 21315763 191 17167862006240440138 21344244 181 15213298583072866136 21521721 280 14201406001552955116 21774942 28 16844739608166376737 220451 1 16877661275181512890 22149856 69 11963671067178776325 22950370 63 17095238146623710142 23035841 295 16587740945114846970 23424782 7 8790592719695969629 23522609 53 16733284368772929996 23559900 14 18411695525840938665 2838139 119 17132116832156621241 3004659 81 18113624503983899780 34797466 226 16732991933799321670 351380 3 16153420670872877635 4073 2 18114747156842933578 4325135 7 9007056868127691530 497634 4 10665213840160298511 5104073 3 17749956694568407169 5265222 85 18117293647205572574 5385378 56 18263084323577542787 59755656 215 18411984619936573726 59755656 520 18408879642867266775 6328613 192 18187654634102737372 7226269 152 18413109451108813633 9995097 60 18413109463323756879 > 464.56 21.47 1.79 1.18 2.41 0.28 0.01 -2.37 -1.01 -1.37 -0.3 1.17 -0.16 1.99 > 1006.09 > 255.8 > 2 5 10 $$$$