5280453 -OEChem-05062419513D 74 76 0 1 0 0 0 0 0999 V2000 8.5802 1.9693 0.3112 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3492 -0.6615 0.3249 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2374 1.0590 -2.1172 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9694 -1.1350 -0.3477 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3210 -0.3907 -0.4735 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2252 -0.1553 0.5931 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9175 1.0959 -0.6069 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4896 1.2113 -0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0621 -2.5069 0.3505 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2498 -0.8550 -1.5861 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1626 -0.6449 0.9066 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2825 -1.2990 -1.7279 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3273 -3.0399 0.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1671 -2.0233 1.5355 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5436 -0.0180 -1.6752 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5515 -2.3498 -1.4529 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2919 0.0386 0.6755 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3896 0.0171 -0.3959 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6192 0.9139 -0.5799 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6025 -0.4674 0.9998 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5105 1.0829 0.6676 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7341 0.2167 0.7685 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0915 -0.3615 1.0813 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7647 1.7446 1.8269 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1362 -0.2367 1.1241 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7496 1.5468 0.1631 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0558 -0.2452 -0.1015 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7364 1.7403 -0.9652 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.1250 1.1990 -0.6101 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9821 2.5548 0.6085 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8392 -0.5032 0.4892 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7488 -0.1347 1.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6089 1.7348 -0.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9243 1.4379 -1.6481 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4116 2.0224 0.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2093 1.4331 -0.8559 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5186 -3.2754 -0.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6758 -2.4271 1.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7543 -0.7183 -2.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7714 -1.5790 -1.6336 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7593 -2.0795 -2.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3077 -0.3772 -2.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8766 -3.3407 -0.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2040 -3.9491 1.3458 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7318 -1.9266 2.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1443 -2.4792 1.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1594 -0.4046 -2.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 1.0102 -1.9593 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7473 -2.9681 -1.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4342 -2.6113 -2.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7716 -2.6390 -0.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1843 0.9865 0.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7917 0.4036 0.4328 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7017 -0.9993 -0.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2323 0.5241 -1.4039 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2957 1.9091 -0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7206 -1.4419 1.4537 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5116 0.1610 1.9520 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0251 -1.4147 1.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9746 1.1043 2.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4509 1.9870 2.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3168 2.6935 1.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8558 -0.0700 1.9341 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3844 -0.9472 1.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6961 -0.7030 0.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7373 -0.9173 -0.9076 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8343 2.7984 -1.2353 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7798 1.2325 -1.4899 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5967 1.8349 0.1507 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1593 2.0740 1.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0311 3.5350 0.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3243 2.4634 1.4667 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9484 -0.5803 -0.4366 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3729 1.4461 -2.3384 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 70 1 0 0 0 0 2 27 1 0 0 0 0 2 73 1 0 0 0 0 3 28 1 0 0 0 0 3 74 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 31 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 13 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 39 1 0 0 0 0 11 14 1 0 0 0 0 11 17 2 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 14 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 18 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 20 1 0 0 0 0 17 52 1 0 0 0 0 18 19 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 21 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 22 2 0 0 0 0 20 57 1 0 0 0 0 21 24 1 0 0 0 0 21 25 1 0 0 0 0 22 23 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 26 28 1 0 0 0 0 26 30 2 0 0 0 0 27 29 1 0 0 0 0 27 66 1 0 0 0 0 28 29 1 0 0 0 0 28 67 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 30 71 1 0 0 0 0 30 72 1 0 0 0 0 M END > 5280453 > 1 > 1 15 13 6 10 8 11 7 5 4 3 12 9 14 2 > 22 1 -0.68 11 -0.28 14 0.14 17 -0.15 2 -0.68 20 -0.15 21 0.28 22 -0.14 23 0.14 26 -0.14 27 0.28 28 0.42 3 -0.68 30 -0.3 52 0.15 57 0.15 6 0.14 70 0.4 71 0.15 72 0.15 73 0.4 74 0.4 > 8 > 12 1 1 acceptor 1 1 donor 1 16 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 3 21 24 25 hydrophobe 4 10 15 18 19 hydrophobe 5 4 5 6 7 8 rings 6 22 23 26 27 28 29 rings 6 4 6 9 11 13 14 rings > 30 > 6 > 0 > 2 > 0 > 0 > 1 > 1 > 005092C500000001 > 90.7041 > 60.96 > 10 15 18410294735685393528 11136131 41 17750508481912766187 12422481 6 16660641826375970478 12838862 33 18260820502208229773 13383668 254 17274558606637773563 13673619 4 7997974561847471878 13726171 33 17844536509582347905 13811026 1 18335423452299587282 14251764 18 16950282918652685448 14675019 173 10159693594823040987 14767858 380 15195287525710062666 15131766 46 16011871868228775796 15183329 4 17531538602256920463 15289351 153 18339356358801252986 15352257 5 8070031069227272440 15361156 5 12319729259740207449 18608769 82 18262528091274803811 20105231 36 9727633916588181196 20554085 129 18410851071299703810 21033648 29 18261123953846694363 21150785 3 16702301252120184140 21403212 168 17240479212968301946 21521721 280 17561369473784374006 21859007 373 17967526857514567492 23522609 53 14619976875117261066 24771293 8 18341902883086546840 34797466 226 16845581898317920252 4258327 124 16988282105487443512 5381727 24 14562533995048582481 54039377 194 12895351119005073749 5470011 282 12391515296081611816 6004065 56 18272653480041623992 6371009 1 18187653500321191333 6394761 36 12829488147017083489 999808 66 10809338945415484488 > 599.78 23.63 2.49 1.61 9.33 0.75 0.33 -13.66 -2.78 0.59 -0.32 0.77 0.18 2.36 > 1233.906 > 345.7 > 2 5 10 $$$$