24792602 -OEChem-03282406083D 63 67 0 1 0 0 0 0 0999 V2000 3.5868 -5.2093 0.7854 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.4299 2.3715 1.6373 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1679 0.7646 -0.5591 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1299 2.4187 0.2762 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2959 -1.8256 -1.4218 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1604 0.1984 -1.4131 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4719 1.5532 0.8465 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1765 0.1707 -0.4798 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4422 1.5966 -1.2374 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8788 2.1494 -0.7428 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9541 1.2500 -1.4118 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2291 -0.0838 -1.7675 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1823 2.0346 0.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8684 2.2422 -2.5636 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0296 1.1636 -0.3549 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6761 1.4709 -0.3524 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2426 -0.6345 -1.1472 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8046 -1.3364 -1.1439 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1833 1.4425 2.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4629 3.6151 -2.3348 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4215 -0.2808 0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7976 -2.0543 -1.8106 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3428 -1.7729 0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4649 2.2810 2.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2851 1.9573 3.2349 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5431 -0.0262 2.3565 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3287 -3.2088 -1.2355 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8738 -2.9274 0.6728 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4846 0.6113 0.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5730 -1.6129 0.4444 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8667 -3.6454 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6991 0.1712 0.7261 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7875 -2.0529 0.9704 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8507 -1.1609 1.1112 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1500 -1.6308 1.6728 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0379 3.2010 -1.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3564 1.7285 -2.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2216 -0.2067 -2.8585 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0135 2.3200 -3.2468 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6124 1.6235 -3.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4693 3.5615 -1.9093 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5636 4.1320 -3.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8422 4.2448 -1.6915 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1670 -1.7219 -2.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6024 -1.2181 0.6658 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9633 2.3090 3.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2447 3.3158 1.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 1.8900 1.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8342 1.8935 4.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0284 3.0179 3.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3931 1.3404 3.3922 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0825 -0.1339 3.3052 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1799 -0.4567 1.5785 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6410 -0.6415 2.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1026 -3.7560 -1.7675 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5101 -3.2486 1.6455 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4138 1.6466 -0.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7615 -2.3305 0.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5231 0.8733 0.8227 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8920 -3.0916 1.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6595 -0.8272 2.2153 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0002 -2.4512 2.3828 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8033 -1.9795 0.8669 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 13 2 0 0 0 0 3 15 2 0 0 0 0 4 16 2 0 0 0 0 5 17 2 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 17 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 7 19 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 36 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 37 1 0 0 0 0 12 18 1 0 0 0 0 12 38 1 0 0 0 0 14 20 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 19 25 1 0 0 0 0 19 26 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 29 2 0 0 0 0 21 30 1 0 0 0 0 22 27 1 0 0 0 0 22 44 1 0 0 0 0 23 28 2 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 31 2 0 0 0 0 27 55 1 0 0 0 0 28 31 1 0 0 0 0 28 56 1 0 0 0 0 29 32 1 0 0 0 0 29 57 1 0 0 0 0 30 33 2 0 0 0 0 30 58 1 0 0 0 0 32 34 2 0 0 0 0 32 59 1 0 0 0 0 33 34 1 0 0 0 0 33 60 1 0 0 0 0 34 35 1 0 0 0 0 35 61 1 0 0 0 0 35 62 1 0 0 0 0 35 63 1 0 0 0 0 M END > 24792602 > 0.8 > 1 2 3 4 > 38 1 -0.11 10 0.06 11 0.06 12 0.44 13 0.57 15 0.57 16 0.57 17 0.69 18 -0.14 19 0.3 2 -0.57 21 0.12 22 -0.15 23 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 0.11 32 -0.15 33 -0.15 34 -0.14 35 0.14 4 -0.57 44 0.15 45 0.15 5 -0.57 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.66 60 0.15 7 -0.42 8 -0.24 9 0.36 > 4.6 > 12 1 1 hydrophobe 1 2 acceptor 1 20 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 4 19 24 25 26 hydrophobe 5 6 8 9 16 17 rings 5 6 9 10 11 12 rings 5 7 10 11 13 15 rings 6 18 22 23 27 28 31 rings 6 21 29 30 32 33 34 rings > 35 > 4 > 0 > 0 > 0 > 0 > 1 > 4 > 017A4E1A00000001 > 133.2164 > 61.599 > 10165383 225 18200604725695309340 11578080 2 18265609879795178444 11796584 16 17023756740182512419 12156800 1 15721674431389255978 12293681 25 18043227099236061085 12422481 6 18339622512859745474 12633257 1 17915161632256361625 13140716 1 18052818340722976629 13383661 66 14495604491980417272 14178342 30 17982165931325458119 14725015 67 18116153260506461531 15420108 30 17559950090135604862 15475509 84 17915751863942046761 15664445 248 17749966555734282493 15775530 1 18193255434660119556 1813 80 17676493873721229509 19315092 285 18202283593935695643 1979834 28 18337112371032361035 20691752 17 18194387017161706780 20739085 24 18044099187866612141 20775530 9 18338521820121555887 21033648 29 18272653472248280929 21421861 104 18333454243990462283 21792934 111 18339935853475204979 22182313 1 18263066748186168165 22223350 30 17830728764475468955 23419403 2 18125988387098880244 23523788 1 18187630410766828418 23559900 14 18261678073843201463 24893989 43 16087322598137506803 25222932 49 17201922755335481431 3380486 145 18055601015658369252 3411729 13 17988930006309826993 35225 105 17333315515598058578 4112364 45 16630233792474176731 4616759 239 16678348099801312474 5104073 3 18201171953673002089 5265222 85 18267015232777503712 58260988 521 18409722989775970634 6823239 73 18260832548847826458 7288768 16 16983752215864088768 > 687.81 10.63 4.97 2.54 18.58 4.21 0.79 7.51 6.72 -5.19 -0.04 -1.8 -1.77 3.37 > 1509.351 > 382.5 > 2 5 10 $$$$