20895414 -OEChem-04262408083D 59 62 0 0 0 0 0 0 0999 V2000 -0.3854 -0.4599 -1.5326 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1670 0.6686 -1.1927 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7172 1.2510 -0.6743 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1484 1.3622 1.4406 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9103 0.8981 -0.5672 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6793 1.1974 -1.7689 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8586 2.2374 0.3397 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8684 0.2910 -1.4599 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2810 0.4486 0.5331 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6467 0.3603 -0.6607 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3849 -0.5288 0.6753 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9064 2.2765 1.3642 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6446 -0.2819 0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1406 -1.7122 1.3696 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4628 -1.1319 -1.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -2.6522 1.5219 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9045 3.1748 0.3408 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0085 3.2484 2.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6638 -1.2219 0.2855 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9007 -3.9189 2.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4215 -2.4071 0.9799 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9965 4.1375 1.3475 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0478 4.1757 2.3622 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3779 -2.0452 -2.2033 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1823 -1.5013 0.1425 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4034 -5.0367 1.3527 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1129 1.2954 -1.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0033 -3.3607 -1.9296 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8076 -2.8166 0.4162 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7182 -3.7464 -0.6199 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9704 2.6584 -1.8309 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2620 3.1405 -2.4666 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9991 2.1987 -2.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1622 0.7973 -2.6516 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4395 0.6868 -0.6103 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5624 0.3027 -2.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1561 -1.9026 1.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6827 3.1846 -0.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2738 3.2836 3.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6663 -1.1125 -0.1013 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8144 -4.2464 2.7772 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1642 -3.7430 3.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2226 -3.1333 1.0912 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8122 4.8548 1.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1176 4.9226 3.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1329 1.5490 -0.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5953 -1.7535 -3.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2525 -0.7878 0.9585 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1374 -5.2679 0.5734 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2247 -5.9472 1.9331 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4658 -4.7575 0.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9322 -4.0842 -2.7364 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5840 -3.1168 1.4358 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4248 -4.7701 -0.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6443 3.3795 -1.0726 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1873 2.5918 -2.5947 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6018 2.4461 -3.2421 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1169 4.1226 -2.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0590 3.2267 -1.7206 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 27 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 4 9 2 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 5 27 1 0 0 0 0 5 46 1 0 0 0 0 6 8 1 0 0 0 0 6 33 1 0 0 0 0 6 34 1 0 0 0 0 7 12 1 0 0 0 0 7 17 2 0 0 0 0 8 15 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 18 2 0 0 0 0 13 19 1 0 0 0 0 14 16 2 0 0 0 0 14 37 1 0 0 0 0 15 24 2 0 0 0 0 15 25 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 17 38 1 0 0 0 0 18 23 1 0 0 0 0 18 39 1 0 0 0 0 19 21 2 0 0 0 0 19 40 1 0 0 0 0 20 26 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 23 2 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 24 28 1 0 0 0 0 24 47 1 0 0 0 0 25 29 2 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 31 1 0 0 0 0 28 30 2 0 0 0 0 28 52 1 0 0 0 0 29 30 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 31 32 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 M END > 20895414 > 1 > 1 12 37 33 22 8 5 9 17 18 26 27 21 20 30 36 24 31 15 23 10 28 34 29 19 16 13 32 4 35 6 7 11 14 3 25 2 > 43 1 -0.57 10 0.63 11 0.09 12 0.18 13 0.12 14 -0.15 15 -0.14 16 -0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.14 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 27 0.57 28 -0.15 29 -0.15 3 -0.48 30 -0.15 31 0.06 37 0.15 38 0.15 39 0.15 4 -0.63 40 0.15 43 0.15 44 0.15 45 0.15 46 0.37 47 0.15 48 0.15 5 -0.55 52 0.15 53 0.15 54 0.15 6 0.3 7 0.12 8 0.14 9 0.36 > 8 > 10 1 1 acceptor 1 2 acceptor 1 26 hydrophobe 1 32 hydrophobe 1 4 acceptor 1 5 donor 6 11 13 14 16 19 21 rings 6 15 24 25 28 29 30 rings 6 3 4 7 9 10 12 rings 6 7 12 17 18 22 23 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 013ED6B600000001 > 94.5037 > 50.776 > 10032420 55 17830997384441399015 10653451 467 17114380897371727296 10764073 3 11523232036466706596 10940486 97 18054226519298489190 11049842 53 17413596043177211590 11421498 54 18339082704095188462 11445158 3 17902238806123811365 114674 6 17545576308302541507 11513181 2 16694949715757037767 12156800 1 16457212302440063427 12160290 23 17346032252110308105 12293681 160 18120374517251006042 12553582 1 18200865275385456463 12788726 201 18272647918517528237 13911987 19 17826525653703095942 14251757 5 18272938228226454501 14400156 260 17414149102871671089 14787075 74 17978231887294970140 14932701 244 18057336182837129068 14932702 115 17034741053836860116 15484559 13 15893567861359285349 15775530 1 16680912774790100842 15815584 197 17408757384434941169 15842332 3 18266737978787988616 161222 619 17120003782820348240 19319366 153 18334861636360067443 20739085 24 17257661014982400786 23419403 2 15531133704554328117 23558518 356 18337121085616047338 238918 7 15746406016256157603 283562 15 18263938802672303528 3534868 343 18196625472729398855 392239 28 18054475176187303842 463206 1 18194940041510016919 50150288 127 18057067772765103513 5171179 24 16683173366571119834 57527358 35 15215512032337483578 86090 222 17399776694035024075 > 631.86 8.46 6.75 2.55 7.3 1.67 0.12 -2.35 5.43 -1.7 -3.22 0.3 -0.96 -6.84 > 1370.123 > 342.6 > 2 5 10 $$$$