60411956 -OEChem-05102414323D 47 47 0 0 0 0 0 0 0999 V2000 -3.1206 -1.6620 0.8897 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9706 2.5180 -0.3095 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2659 -2.0494 0.3202 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9533 0.5900 -0.1619 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8186 0.2881 -0.1647 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2426 0.0559 -0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9217 1.1585 0.7524 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8672 -0.0226 -1.4767 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3400 1.2860 2.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2336 -1.1000 -2.3479 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8767 -0.5985 0.3295 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4859 -0.1123 0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9694 -0.4710 0.3393 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4440 -0.8474 0.5185 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9651 -1.4449 0.4138 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3118 0.8592 0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6498 1.2155 -0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3031 -1.0887 0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6455 0.2415 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0191 2.9353 -1.6725 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6203 -2.7080 -0.8944 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6769 0.9571 1.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4131 -0.9036 0.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9949 0.9470 0.8311 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8216 2.1262 0.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9410 -0.2259 -1.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7657 0.9425 -1.9888 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5151 1.1474 -0.6141 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2963 1.6140 2.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9063 2.0265 2.7288 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3920 0.3320 2.6892 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1848 -0.8775 -2.5666 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2866 -2.0791 -1.8612 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7635 -1.1681 -3.3035 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3701 0.8289 -0.4222 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6091 -1.7996 1.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7092 -2.4853 0.6025 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5674 1.6494 0.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7722 2.3638 -2.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0382 2.8183 -2.1442 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2954 3.9929 -1.6973 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7565 -3.2368 -1.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0077 -1.9896 -1.6237 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4037 -3.4378 -0.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7001 1.2069 0.7169 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7104 0.1238 1.7194 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2250 1.8346 1.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 17 1 0 0 0 0 2 20 1 0 0 0 0 3 18 1 0 0 0 0 3 21 1 0 0 0 0 4 19 1 0 0 0 0 4 22 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 28 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 23 1 0 0 0 0 7 9 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 12 14 2 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 36 1 0 0 0 0 15 18 1 0 0 0 0 15 37 1 0 0 0 0 16 17 2 0 0 0 0 16 38 1 0 0 0 0 17 19 1 0 0 0 0 18 19 2 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 M END > 60411956 > 0.8 > 1 81 72 80 63 59 43 36 68 22 34 52 53 89 99 91 76 16 17 54 82 84 49 6 31 75 73 78 100 62 45 41 18 35 65 85 33 28 98 12 51 27 93 83 8 10 56 15 90 67 32 50 11 3 47 71 26 88 55 30 13 9 74 70 44 20 79 48 5 14 58 25 94 7 86 38 66 96 77 4 87 60 42 19 95 97 29 64 37 57 24 46 40 21 2 61 92 23 69 39 > 23 1 -0.57 11 0.62 12 -0.14 13 0.03 14 -0.18 15 -0.15 16 -0.15 17 0.08 18 0.08 19 0.08 2 -0.36 20 0.28 21 0.28 22 0.28 28 0.37 3 -0.36 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.36 5 -0.73 6 0.3 > 9 > 8 1 1 acceptor 1 10 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 9 hydrophobe 6 13 15 16 17 18 19 rings > 22 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 0399D03400000001 > 76.7921 > 40.606 > 10595046 47 17988636445722426077 10763959 59 17967529043599978861 10906281 52 18115318894610652496 10912923 1 18059852853267367859 11089746 13 18059571429366216576 11135609 149 18048011018610808966 11405975 8 18187369852222384675 11545043 162 16080807806773943497 12236239 1 17846495928542146363 12403259 415 17240485797638151255 12616971 3 18271812298470826297 13167372 99 18271250400557922833 13533116 47 17988641853076111738 13675066 3 16805325509386887521 14170010 4 18408040715194222680 14341114 176 18336273353159878457 15081414 286 18260835894970423452 15183329 4 18342737382167390039 17844677 252 18187651267481048309 20645477 56 17530962506010154931 20645477 70 18410292497411807498 21033648 144 18261950847179240789 21033648 29 17095233723187340117 21033650 10 16844194314511921929 21709351 56 18187924053185024934 21792961 116 17604144814997846810 220451 1 17346882251976399407 221357 26 18261949661304225333 22289505 5 18260545624169280716 2303208 19 17240774956148116907 23081809 10 17917426502130041603 23402539 116 17917424294806631425 23402655 69 18412545439633656266 23559900 14 18407761443372497234 29717793 49 18059855021724893791 338550 245 17704065183806771511 34797466 226 15769776901052267481 5104073 3 18261395580579622627 542803 24 18060137618220597851 57724786 102 18187096074006766933 633830 44 18114178674597172771 8272917 22 18410580582796471198 90127 26 17313103056021989893 9971528 1 18411700959364516322 > 424.29 16.06 2.43 1.52 13.65 0.33 0.46 1.14 0.86 -3.61 0.75 2.35 0.33 -1.93 > 853.945 > 250.7 > 2 5 10 $$$$