53383423 -OEChem-05092403563D 65 69 0 1 0 0 0 0 0999 V2000 0.3595 -1.5284 -2.1481 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6278 -3.3924 1.3025 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5942 4.9819 1.2929 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0927 -1.9999 0.4674 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0579 0.7370 -1.8108 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8479 -1.3002 0.4974 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8451 1.9615 1.5483 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5114 -0.6417 0.0662 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3224 1.0962 -3.1853 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9635 -0.3553 0.4226 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2612 -0.5499 -1.4122 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0943 -3.0191 0.3298 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4440 -2.6282 0.3031 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6403 2.5938 -3.2654 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5201 0.2887 -3.6986 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9157 0.7828 -4.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1981 -2.2957 0.9484 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3966 1.0593 0.6539 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7811 -4.3803 0.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1516 -1.1870 1.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4471 -3.5963 0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8051 1.8128 1.6678 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3908 1.6239 -0.1452 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7896 -5.3341 0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1226 -4.9433 0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9860 -0.8363 0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2263 -0.4827 2.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8997 0.2225 0.1738 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2076 3.1308 1.8825 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7932 2.9419 0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2016 3.6955 1.0832 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9811 0.9419 1.3844 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1348 0.5700 2.4254 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7514 0.5965 -0.8745 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6427 1.6467 -0.7086 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6497 2.2908 0.5119 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6154 5.4960 0.4392 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1091 0.0956 0.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0995 1.4712 -1.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1971 3.1957 -2.8934 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8467 2.9047 -4.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5165 2.8447 -2.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3250 -0.7868 -3.7454 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3966 0.4348 -3.0578 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7958 0.6047 -4.7116 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8076 1.2720 -3.6225 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7843 1.1413 -5.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1313 -0.2879 -4.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2399 -4.7417 0.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4940 -3.3011 0.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0345 1.3839 2.3029 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8553 1.0475 -0.9412 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5297 -6.3822 -0.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9073 -5.6839 -0.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9276 -1.3882 -0.8991 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5820 -0.7406 3.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7441 3.7125 2.6746 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5692 3.3181 -0.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1733 1.1065 3.3717 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7256 0.0706 -1.8261 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3083 1.9490 -1.5085 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3251 3.1191 0.6996 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5565 4.9496 0.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2882 5.5276 -0.6056 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8033 6.5300 0.7465 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 17 2 0 0 0 0 3 31 1 0 0 0 0 3 37 1 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 4 17 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 39 1 0 0 0 0 6 10 2 0 0 0 0 6 13 1 0 0 0 0 7 32 1 0 0 0 0 7 36 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 38 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 18 1 0 0 0 0 12 13 1 0 0 0 0 12 19 2 0 0 0 0 13 21 2 0 0 0 0 14 40 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 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 20 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 19 49 1 0 0 0 0 20 26 2 0 0 0 0 20 27 1 0 0 0 0 21 25 1 0 0 0 0 21 50 1 0 0 0 0 22 29 1 0 0 0 0 22 51 1 0 0 0 0 23 30 2 0 0 0 0 23 52 1 0 0 0 0 24 25 2 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 26 28 1 0 0 0 0 26 55 1 0 0 0 0 27 33 2 0 0 0 0 27 56 1 0 0 0 0 28 32 2 0 0 0 0 28 34 1 0 0 0 0 29 31 2 0 0 0 0 29 57 1 0 0 0 0 30 31 1 0 0 0 0 30 58 1 0 0 0 0 32 33 1 0 0 0 0 33 59 1 0 0 0 0 34 35 2 0 0 0 0 34 60 1 0 0 0 0 35 36 1 0 0 0 0 35 61 1 0 0 0 0 36 62 1 0 0 0 0 37 63 1 0 0 0 0 37 64 1 0 0 0 0 37 65 1 0 0 0 0 M END > 53383423 > 1 > 1 31 5 27 39 21 33 6 22 35 50 26 19 44 10 28 51 43 24 13 41 40 23 32 17 16 20 12 30 7 48 38 42 52 45 46 37 8 25 2 47 14 29 18 34 36 9 49 11 3 4 15 > 48 1 -0.57 10 0.3 11 0.57 12 0.12 13 0.18 17 0.54 18 0.09 19 -0.15 2 -0.57 20 0.09 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 29 -0.15 3 -0.36 30 -0.15 31 0.08 32 0.31 33 -0.15 34 -0.15 35 -0.15 36 0.16 37 0.28 39 0.37 4 -0.48 49 0.15 5 -0.73 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.63 60 0.15 61 0.15 62 0.15 7 -0.62 8 0.42 9 0.3 > 7.4 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 4 9 14 15 16 hydrophobe 6 12 13 19 21 24 25 rings 6 18 22 23 29 30 31 rings 6 20 26 27 28 32 33 rings 6 4 6 8 10 12 13 rings 6 7 28 32 34 35 36 rings > 37 > 0 > 1 > 0 > 0 > 0 > 1 > 5 > 032E90FF00000001 > 143.3778 > 60.961 > 11059845 2 17909239698007329368 11434127 23 17555754435579841288 11582403 64 17773605003437669780 12293681 4 17044001698948018764 12422481 6 17386276709859601748 12608794 3 17972001848159265323 12788726 201 16179000469770167790 13134695 92 18123197796602116723 13590594 115 17764030168752386729 13726171 33 15215288595723492487 13965767 371 18113610222737729000 14415360 78 18338225072894846108 15297060 5 18044687353636351356 15324884 4 17822018575616478579 15439362 3 18411979135575028297 15444296 8 16906661719024538246 15629462 23 16754916985271768039 15775530 1 17825085040183670766 15840311 113 18264488374784584869 16114785 44 16086102053703424797 161222 619 17605807357292335093 17980427 23 16986863537512760347 17980427 26 18343010108190055220 19319366 153 18201428224912084440 21033648 29 18187366566788992881 21860390 5 17986959556945167895 23559900 14 18340201891068667211 24941158 1 18121470532475021725 3552219 110 17395615734267087502 469060 322 16303138021338536600 5171179 24 18046609141121409389 550186 7 17264432301676692140 57527358 35 18341886382333164671 581034 39 17972894827878853068 5951187 136 17843422704092758017 6823239 73 16516836674787874215 9981440 41 18268140053650244675 > 723.91 8.97 7.2 3.11 11.22 0.52 -4.07 -7.23 3.31 -13.54 2.42 1.56 -2.21 1.7 > 1598.202 > 386.4 > 2 5 10 $$$$