73265242 -OEChem-04182419393D 65 68 0 1 0 0 0 0 0999 V2000 -5.3635 1.0082 2.0667 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7334 -0.9519 -1.0068 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1499 -0.4819 -0.0976 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3041 -1.5369 1.2572 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2547 1.9840 -0.5029 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3911 -0.5631 -0.6388 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6114 -1.6933 -1.0332 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8609 1.5959 0.2934 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1369 1.7530 -0.9052 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6016 1.3346 -0.6472 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1341 0.9202 -0.3465 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7604 -0.0527 0.0387 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5048 0.9915 -2.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0004 1.2008 -1.8520 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2621 0.7763 1.4491 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1318 -0.2586 0.7922 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3874 2.4393 0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5682 -0.3767 0.9385 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1794 3.0106 0.8353 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8854 2.1210 0.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1789 0.6380 0.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4336 1.4201 0.2187 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8360 0.3243 -2.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0869 0.0878 2.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5255 -1.7277 0.7229 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2895 0.1712 -0.4538 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6415 1.1819 1.6967 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3544 -1.1066 -0.2836 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6349 -2.1977 0.1442 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5937 -1.2747 -0.4916 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2015 -2.5794 0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5174 -3.3364 -0.1423 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3445 -4.8209 0.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1468 2.8065 -1.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0614 1.2475 -1.6443 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1770 1.3913 -3.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2529 -0.0746 -2.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2402 2.2517 -2.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0270 0.3870 2.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3917 1.3909 2.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0007 2.6003 1.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2592 3.3979 -0.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8170 3.5801 0.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2551 3.5891 0.9555 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6356 3.0022 1.8251 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3141 2.5861 1.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3742 2.5925 -0.7289 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5978 0.5821 -3.8169 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9076 0.5055 -2.6693 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6149 -0.7423 -2.6818 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7373 1.1042 2.4978 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0834 0.0027 2.7547 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4314 -0.5919 2.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8513 -2.4493 1.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0065 0.8356 -0.9245 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2905 2.0235 2.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1671 0.2660 2.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8570 -3.2583 0.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4494 -2.9902 -0.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8420 -2.6801 1.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9032 -3.2016 -1.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2716 -2.9245 0.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2989 -5.3428 0.0133 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9918 -4.9906 1.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6229 -5.2674 -0.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 12 1 0 0 0 0 3 11 1 0 0 0 0 3 28 1 0 0 0 0 4 18 2 0 0 0 0 5 22 2 0 0 0 0 6 28 2 0 0 0 0 7 30 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 15 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 10 35 1 0 0 0 0 11 14 1 0 0 0 0 11 22 1 0 0 0 0 12 16 1 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 23 1 0 0 0 0 14 38 1 0 0 0 0 15 18 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 21 1 0 0 0 0 16 24 1 0 0 0 0 16 25 1 0 0 0 0 17 20 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 21 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 26 2 0 0 0 0 22 27 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 29 2 0 0 0 0 25 54 1 0 0 0 0 26 30 1 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 28 31 1 0 0 0 0 29 30 1 0 0 0 0 29 58 1 0 0 0 0 31 32 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 32 33 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 33 63 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 M END > 73265242 > 1 > 1 8 6 3 10 11 12 9 7 2 5 13 4 > 25 1 -0.29 11 0.34 12 0.4 15 0.06 16 0.28 18 0.45 2 -0.34 20 0.14 21 -0.28 22 0.45 25 -0.29 26 -0.14 27 0.35 28 0.66 29 -0.14 3 -0.43 30 0.54 31 0.06 4 -0.57 5 -0.57 54 0.15 55 0.15 58 0.15 6 -0.57 7 -0.57 > 7.2 > 9 1 33 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 5 8 9 11 13 14 rings 6 10 12 16 17 20 21 rings 6 16 21 25 26 29 30 rings 6 8 9 10 12 15 18 rings > 33 > 7 > 0 > 0 > 0 > 0 > 1 > 12 > 045DF05A00000001 > 120.404 > 45.943 > 10863032 1 18411414046453319893 10928967 22 17968088694754967514 11285246 1 17606116427592385835 11387372 6 18198919014971069767 11552529 35 18271802483985582975 12236239 1 17846777378176717416 12422481 6 18338532893058831195 12633046 712 18272645801014580061 12633257 1 18271814479829065361 12788726 201 17772183115860104200 13140716 1 18343587351910759769 13224815 77 17240479174345218432 13583140 156 17417801881143073336 13782708 43 17313384458158414802 14341114 176 18341618071014893848 14856354 85 18271816687394516876 14955137 171 18042144135996638761 15238133 3 16200156434946115120 15361156 5 18041575718259094958 15537594 2 17967255260640565778 15799311 1 18339939129317173174 17492 89 18339641247718301022 17909252 39 17833553770730395955 20691752 17 17240475957272289096 20775530 9 18189607418741881907 21033648 29 14979695272972169017 22393880 68 17968362503356927094 22907989 373 14346064309617636221 23559900 14 18341886377632275208 3633792 109 18339351960945120157 469060 322 17531238504529237847 484985 159 18411980252662020447 497634 4 18409448111357356069 5104073 3 18201998850303593872 563151 248 18267044846191745739 9896288 288 17910972248584595721 9981440 41 16056048922640941753 > 644.37 11.98 3.64 1.82 6.76 3.69 0.27 7.06 -0.46 -4.05 -0.18 -1.27 -0.64 -0.25 > 1387.004 > 357 > 2 5 10 $$$$