57063116 -OEChem-03282407183D 44 45 0 0 0 0 0 0 0999 V2000 1.6914 -1.6797 1.2950 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6323 3.6750 0.4124 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3440 3.1079 1.0714 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2944 -3.0985 0.9256 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2901 -2.7269 -0.9713 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0459 -1.8125 0.8443 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.6469 -1.5708 0.1337 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3427 0.9631 -0.8620 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9880 0.5066 -0.8130 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3865 0.1518 -0.7489 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4431 1.1050 -0.8363 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0559 -1.8038 0.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5671 -1.7402 -1.2971 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2895 -3.1918 0.7339 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7214 -0.7325 1.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4221 0.5850 -0.1497 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2006 1.3282 -0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9982 -0.9441 -0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7115 -0.6901 0.3721 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0073 0.7945 -0.5023 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1815 1.5129 -0.3747 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2503 -0.3658 -0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7485 -0.2749 -0.3129 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2049 2.5804 0.5992 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8805 -2.1068 0.1823 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6645 0.3643 -1.3878 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1771 2.7650 0.2402 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0162 3.2987 0.7271 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5691 -2.1806 -1.3664 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9085 -2.2979 -1.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6623 -0.7292 -1.7011 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3540 -3.4444 0.7741 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7735 -3.9579 0.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8798 -3.2550 1.7486 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7503 -1.0226 1.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7956 0.2500 0.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1785 -0.5956 1.9465 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0005 -0.1736 -0.9988 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3217 -1.0893 -0.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4453 -0.3616 0.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8167 -0.4233 -2.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6692 1.3403 -1.8807 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4439 0.3346 -0.6228 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0363 4.2730 1.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 27 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 5 25 1 0 0 0 0 6 25 1 0 0 0 0 7 12 1 0 0 0 0 7 22 1 0 0 0 0 8 21 1 0 0 0 0 8 23 1 0 0 0 0 9 22 2 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 10 26 1 0 0 0 0 11 16 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 17 24 1 0 0 0 0 18 19 2 0 0 0 0 18 25 1 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 21 27 2 0 0 0 0 22 23 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 24 28 2 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 27 28 1 0 0 0 0 28 44 1 0 0 0 0 M END > 57063116 > 1 > 1 96 80 48 31 110 12 97 27 21 70 102 36 87 75 108 30 59 79 13 103 49 18 2 40 69 4 8 107 74 83 94 45 68 22 78 86 47 100 63 9 111 34 14 90 88 6 23 51 17 19 67 26 58 93 101 99 10 65 95 20 61 84 16 53 50 82 28 44 29 85 104 3 89 64 71 77 54 5 38 7 62 41 91 106 105 46 24 11 35 109 66 98 32 60 73 72 33 37 57 25 76 81 43 42 15 52 56 55 92 39 > 27 1 -0.12 10 0.31 11 -0.71 12 0.28 16 0.23 17 0.05 18 -0.33 19 0.12 2 -0.18 20 -0.15 21 0.08 22 0.66 23 0.34 24 0.19 25 1.2 26 0.26 27 0.18 28 -0.15 3 -0.19 38 0.15 4 -0.34 44 0.15 5 -0.34 6 -0.34 7 -0.43 8 -0.36 9 -0.57 > 7 > 6 1 11 acceptor 1 8 acceptor 1 9 acceptor 4 12 13 14 15 hydrophobe 5 10 11 16 18 19 rings 6 17 20 21 24 27 28 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0366B6CC00000001 > 63.4257 > 30.454 > 10050765 1 18412826875988258321 10622 236 17825936040677766842 117089 54 18198070187731536718 11796584 16 18115859716079960821 11991303 11 17897722055955706733 12166972 35 17894918429282705087 12422481 6 17132121225691562741 12553582 1 18271794748601367981 12592606 108 18412826924398040567 12633257 1 15841549721515135153 12760667 363 18411696570087378927 13103583 49 18130521781647411241 13140716 1 17480000334851807432 13533116 47 18269837678624357753 13540713 4 18268970077608656609 13631057 29 18409732846393845468 13782708 43 18186798115161669907 13911852 28 18341327881775886367 13955234 65 17983574388472536041 14251764 30 18411138052308273835 14866123 147 18268150860521313609 14931854 50 18186523202383408374 15019793 15 17977384159715498139 15042514 8 18197782107073570425 15728490 83 18193279581246072619 15927050 60 17766839807524462348 17492 89 18196373620305054310 17909252 39 18412260619178187482 19319366 153 18262798605125547734 1979834 28 17203337697160120135 20028762 73 18410855417733422746 20775438 99 18051111885766081035 21033650 10 16371276728634042677 221357 26 18335420179429006035 22950370 63 18410578396594781453 23522609 53 18122378824155037637 23559900 14 18042118925155172573 24893989 43 17339852176434517287 2748736 6 8935003642409587959 2838139 119 10159705668471488179 3004659 81 18040148509285400290 314194 84 18339360868047811383 329604 57 18408324363302974950 3421961 26 18341609377673980761 345986 75 17703796941882483009 439807 62 18259704493468638399 44880168 125 17275107193344883062 46194498 28 17386002944100904397 463206 1 18336827601700183067 465052 167 18272093828643899647 484989 97 17896049882698838722 5104073 3 18131348579299031432 54039377 194 18339082597491737478 57527585 21 15866073116922974716 6058803 2 17974018254443864276 636775 8 18341340981754031846 70251023 43 18409451414092793881 7970288 3 18412260631973859751 8863177 126 18265053720669926083 > 523.3 16.66 4.28 1.11 13.94 1.7 0.04 -18.09 1.62 0.05 -1.39 -0.11 -0.2 -0.24 > 1098.128 > 301.2 > 2 5 10 $$$$