58715610 -OEChem-05042411173D 60 62 0 1 0 0 0 0 0999 V2000 -5.5958 -1.0113 1.4603 I 0 0 0 0 0 0 0 0 0 0 0 0 6.1608 1.1342 0.4710 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1877 1.9208 1.6758 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8359 2.5030 1.3005 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1001 1.7822 -1.0500 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4257 -4.3814 -0.5897 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5050 -0.8558 2.0274 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1518 -2.1409 -0.0437 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9439 -1.8584 -0.9484 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4517 -1.6068 -2.3916 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0480 -0.1789 -2.7821 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8454 -0.7965 -0.3169 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 0.5535 -1.7084 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0605 0.9284 -0.5152 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3809 0.5995 -0.3304 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7842 1.5804 0.4949 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0715 0.8491 -1.8738 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9685 -1.2202 0.2931 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1883 1.6776 -0.2895 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1367 1.8695 0.3156 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7782 1.5061 -0.8665 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7442 -3.3870 0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9884 -0.4120 1.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6281 1.7239 -0.2238 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8445 -3.3927 1.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4482 0.8515 0.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9739 -2.4036 0.8178 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2356 0.9561 2.7231 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0544 -2.4300 1.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8657 3.9276 1.2579 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6803 1.3768 -2.2881 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6821 0.3354 -1.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5100 -2.7990 -1.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3978 -2.2715 -2.5993 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2442 -1.9155 -3.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5389 -0.2201 -3.7085 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9415 0.4034 -3.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4672 -1.4029 0.5775 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5236 0.5345 -2.8084 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1747 -2.2884 0.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7538 2.6754 -0.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3853 -3.1722 2.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2484 -4.4105 1.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0469 2.6318 -0.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4126 -2.6368 -0.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5759 -1.3861 0.7366 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2708 0.6937 2.9639 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3225 0.0561 2.4488 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2276 1.3936 3.6117 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4905 -3.4325 1.9715 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6132 -2.1944 2.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4562 4.2832 2.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3375 4.2759 0.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8539 4.3370 1.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7327 1.6785 -2.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6662 0.2875 -2.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2222 1.8940 -3.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7678 0.4177 -1.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2182 0.8180 -1.9253 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4144 -0.7249 -1.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 26 1 0 0 0 0 2 32 1 0 0 0 0 3 16 1 0 0 0 0 3 28 1 0 0 0 0 4 20 1 0 0 0 0 4 30 1 0 0 0 0 5 21 1 0 0 0 0 5 31 1 0 0 0 0 6 22 2 0 0 0 0 7 23 2 0 0 0 0 8 9 1 0 0 0 0 8 22 1 0 0 0 0 8 38 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 15 1 0 0 0 0 12 18 2 0 0 0 0 13 14 1 0 0 0 0 13 17 2 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 17 39 1 0 0 0 0 18 23 1 0 0 0 0 18 40 1 0 0 0 0 19 24 1 0 0 0 0 19 41 1 0 0 0 0 20 21 2 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 24 26 2 0 0 0 0 24 44 1 0 0 0 0 25 27 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 27 29 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 M END > 58715610 > 1 > 1 38 47 24 17 4 40 28 15 22 29 55 7 53 34 27 46 30 44 42 37 18 50 32 21 11 9 36 25 13 16 20 43 57 33 45 39 56 3 19 8 10 52 51 5 6 12 49 26 41 31 14 35 48 2 23 54 > 35 1 -0.19 11 0.14 12 -0.14 13 -0.14 14 0.03 15 -0.03 16 0.08 17 -0.15 18 -0.14 19 -0.15 2 -0.33 20 0.08 21 0.08 22 0.57 23 0.54 24 -0.15 25 0.06 26 0.12 28 0.28 29 0.19 3 -0.36 30 0.28 31 0.28 32 0.23 38 0.37 39 0.15 4 -0.36 40 0.15 41 0.15 44 0.15 5 -0.36 6 -0.57 7 -0.57 8 -0.73 9 0.44 > 9.6 > 11 1 1 hydrophobe 1 3 acceptor 1 32 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 6 13 14 16 17 20 21 rings 7 12 15 18 19 23 24 26 rings 7 9 10 11 12 13 14 15 rings > 32 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 037FEDDA00000001 > 129.1098 > 55.848 > 10032420 55 17985242132816034481 11370993 70 18189324689612777517 12236239 1 18130492051536076868 12422481 6 18115046125358376899 12467345 10 17822285820707057299 12633257 1 18128265673575567043 12788726 201 18197196230579357750 13140716 1 18194126213762715330 13402501 40 18337113458170776635 13583140 156 18335129921334092812 144659 39 17749669580974532721 14787075 74 18199447944651283757 14790565 3 16678669762417167357 17980427 23 14851895737360625949 20587220 17 17771645460255797393 20600515 1 17768280116075193123 20691752 17 18122632647540881708 21756936 100 18272930519044871192 22182313 1 18059032643605554782 350125 39 18190748729228265780 392239 28 18412830196476876427 394222 165 17770210561992520602 4058900 60 18119245069480053388 4340502 62 18263637382189360189 4409770 3 18336823203690179479 469060 322 17131829885228096809 5104073 3 18116693262934202912 > 640 10.84 4.1 2.39 10.06 1.95 0.55 -1.55 -3.04 -4.68 -0.9 -1.49 -0.31 1.27 > 1313.806 > 373.2 > 2 5 10 $$$$