70150399 -OEChem-05062409273D 50 54 0 1 0 0 0 0 0999 V2000 -6.0622 -0.4117 0.3133 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0665 2.4560 0.9068 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9367 -3.2030 -0.2770 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5544 1.6151 1.1437 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6447 0.6470 0.3367 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3412 -1.5417 -0.0729 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1290 1.0598 0.1995 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3398 -3.8842 -0.1032 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4323 1.4032 0.0115 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3617 0.3469 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0209 -0.1988 0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6991 -0.9496 -0.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1227 -2.3771 -0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9618 -1.3568 0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9644 0.7456 0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4291 -0.0781 0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6369 -2.0169 -0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6515 1.9929 -1.3839 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1252 -1.3685 -0.2283 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7600 0.8858 0.5526 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3286 -1.5001 0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1154 -0.3415 0.1555 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4707 0.9258 0.2307 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3852 2.6336 -1.9148 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5164 -0.4220 0.1927 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2703 2.0587 0.3397 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8875 -2.8175 -0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2872 0.7320 0.3028 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 1.9717 0.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3781 1.7486 -0.1975 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6980 1.2449 -0.7415 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0947 -2.9295 -1.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1515 -3.0635 0.7543 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6996 1.7915 0.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0051 1.2298 -2.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4314 2.7645 -1.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3960 -1.5525 -1.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2940 -2.2950 0.3303 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9399 3.3422 -1.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6267 3.2015 -2.8211 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6379 1.8948 -2.2165 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7038 3.1831 0.8011 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0355 -1.3761 0.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8083 3.0423 0.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2217 2.8967 0.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8440 2.2315 -1.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5598 2.4795 0.5982 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2924 2.0667 -1.1505 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5324 0.5023 -1.5292 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2756 0.7495 0.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 9 1 0 0 0 0 2 42 1 0 0 0 0 3 17 2 0 0 0 0 4 20 2 0 0 0 0 5 28 1 0 0 0 0 5 30 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 17 1 0 0 0 0 7 16 2 0 0 0 0 7 23 1 0 0 0 0 8 27 3 0 0 0 0 9 10 1 0 0 0 0 9 18 1 0 0 0 0 9 20 1 0 0 0 0 10 12 2 0 0 0 0 10 15 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 12 19 1 0 0 0 0 13 14 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 16 1 0 0 0 0 14 21 2 0 0 0 0 15 34 1 0 0 0 0 18 24 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 21 22 1 0 0 0 0 21 27 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 25 28 2 0 0 0 0 25 43 1 0 0 0 0 26 29 2 0 0 0 0 26 44 1 0 0 0 0 28 29 1 0 0 0 0 29 45 1 0 0 0 0 30 31 1 0 0 0 0 30 46 1 0 0 0 0 30 47 1 0 0 0 0 31 48 1 0 0 0 0 31 49 1 0 0 0 0 31 50 1 0 0 0 0 M END > 70150399 > 0.8 > 1 2 > 32 1 -0.43 10 -0.14 11 0.08 12 -0.12 13 0.44 14 -0.14 15 -0.15 16 0.34 17 0.62 19 0.42 2 -0.68 20 0.66 21 0.07 23 0.31 25 -0.15 26 -0.15 27 0.48 28 0.08 29 -0.15 3 -0.57 30 0.28 34 0.15 4 -0.57 42 0.4 43 0.15 44 0.15 45 0.15 5 -0.36 6 -0.47 7 -0.62 8 -0.56 9 0.48 > 3.8 > 13 1 2 acceptor 1 2 donor 1 24 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 acceptor 1 8 acceptor 5 6 11 13 14 16 rings 6 1 9 10 12 19 20 rings 6 22 23 25 26 28 29 rings 6 6 10 11 12 15 17 rings 6 7 14 16 21 22 23 rings > 31 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 042E68FF00000001 > 93.9744 > 66.225 > 10 15 18113056030069682353 10050765 1 18412263926045204446 10165383 225 18342178861005843497 10369192 42 18273497887807412861 10411042 1 17763747590539942238 10595046 47 18342736308636549515 10906281 52 18187656833821986970 11135926 11 18410845556709323478 11497681 19 18272081760514305023 11578080 2 17387107816037847630 11595378 159 17096073711041961813 12107183 9 17766001597417074891 12403259 415 18189335667691714877 12788726 201 17059782104979145593 14394314 77 18201165356382871897 14790565 3 18265898150016221268 14856354 85 18115029735046113974 15081414 286 18338237063953328780 15183329 4 18335975441786573872 15196674 1 18339922624053162707 15604295 49 18125718131706459440 15927050 60 18412261774831260566 15961568 22 18114179730990556916 17980427 23 17822294651734935022 18608769 82 18337113487861222339 18681886 176 18268987760568353840 19611394 137 17751935858859125139 21033648 144 18409725132584927671 21033648 29 17531809031195099933 21236236 1 18341046415204649719 21267235 1 18267307706015277634 21279426 13 18341335505422257030 21421861 104 18042675127425439154 21709351 56 18341887550105619132 21756936 100 18060415816232447357 21859007 373 17461425945984601837 22393880 68 18129941290741636550 23559900 14 18201433710043698656 335352 9 18340487854961051676 3411729 13 18409167689096532210 350125 39 18410854382133757009 3545911 37 18412825802250676152 4073 2 18261117382484019514 4093350 32 17131557146088025462 5104073 3 18335424522005063395 5265222 85 18122914389849809436 5385378 56 18411419480319945298 59755656 215 18412546509518148588 6328613 192 18262804090105077236 > 593.68 18.19 3.41 0.9 17.93 2.04 0.23 -11.32 0.13 -0.14 0.55 -0.85 -0.6 0.17 > 1334.862 > 310.1 > 2 5 10 $$$$