56611548 -OEChem-05102423473D 54 54 0 1 0 0 0 0 0999 V2000 -3.8387 -2.4051 -1.9983 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3767 3.0526 -1.1786 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2273 -0.7686 1.3554 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9177 -1.9296 -0.0954 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5271 -1.6233 -1.0137 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0330 -1.5768 -1.1502 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1732 -2.4164 0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2442 -1.6611 1.4017 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4059 -0.3306 -1.6249 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0744 -0.3800 1.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0976 0.7299 -0.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4575 1.9839 -1.3881 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1402 2.2671 -0.6534 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9470 1.1995 -0.8418 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0939 0.3637 2.6505 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2719 1.5593 -0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3573 0.4920 -0.3465 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6737 0.8433 0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7799 -0.1882 0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8723 1.6401 2.5647 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0707 0.1193 0.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0891 -0.9708 0.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1362 -0.8098 -1.3837 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4398 -2.0982 -0.4057 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6325 -3.3570 0.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1865 -2.6908 -0.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2267 -1.4168 1.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6772 -2.3279 2.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1739 -0.2931 -2.6865 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0991 -0.6252 1.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6607 0.2885 0.5518 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3314 0.6975 0.2002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2656 1.9184 -2.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3364 2.4057 0.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2431 3.2363 -0.9992 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5979 0.2407 -0.4409 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1216 1.0518 -1.9147 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6351 2.5131 -0.5665 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0965 1.7132 0.9073 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0669 0.5868 2.9634 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5310 -0.2795 3.4233 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9902 -0.4669 0.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5437 0.3521 -1.4184 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0191 1.8244 0.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4923 0.9355 1.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9862 -0.2491 -0.9649 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4106 -1.1776 0.4113 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4383 2.3217 1.8257 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9134 1.4522 2.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8752 2.1534 3.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1768 2.8615 -1.6978 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4940 1.0664 0.5125 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8682 0.1903 1.9371 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8849 -1.4805 1.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 12 1 0 0 0 0 2 51 1 0 0 0 0 3 22 1 0 0 0 0 3 54 1 0 0 0 0 4 22 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 6 9 1 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 11 2 3 0 0 0 9 29 1 0 0 0 0 10 15 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 20 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 19 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 21 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 22 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 M END > 56611548 > 1.4 > 1 27 68 62 42 79 16 70 48 38 37 93 8 5 66 76 88 12 31 41 39 91 81 87 4 102 116 83 75 22 11 92 14 71 89 74 30 52 114 67 43 24 36 25 19 115 104 56 55 117 106 85 86 59 57 64 112 99 49 21 20 101 72 63 94 35 58 18 47 9 13 109 98 7 29 51 45 108 111 65 50 44 34 6 118 96 69 23 90 3 78 97 33 40 15 73 10 103 100 110 84 32 60 61 80 107 26 53 113 54 17 2 82 95 46 105 28 77 > 18 1 -0.3 11 -0.29 12 0.42 2 -0.68 21 0.06 22 0.66 23 0.1 24 0.1 29 0.15 3 -0.65 32 0.15 4 -0.57 5 -0.05 51 0.4 54 0.5 6 0.09 7 0.09 9 -0.19 > 14.6 > 8 1 1 acceptor 1 2 acceptor 1 2 donor 1 20 hydrophobe 1 3 acceptor 1 4 acceptor 3 3 4 22 anion 4 7 8 10 15 hydrophobe > 22 > 2 > 1 > 0 > 1 > 0 > 1 > 1 > 035FD2DC00000001 > 10.3053 > 40.655 > 10669705 176 9583519837141167864 11809386 21 17968923215833100484 12760667 363 18260260893280279487 14123256 34 18113332033838105158 14251732 14 12540692682799114753 14930077 153 11819579059036168178 15461852 350 12540698111331646786 17780758 139 17989203754788188385 20281389 69 11095888211448795068 21795232 338 18412541016139491184 21867018 265 13840276896224982986 22288116 15 12179846112861735049 23424784 1240 18200314317503400934 23522609 53 18124057842154698805 2748736 6 10231766586840737102 445580 182 17917719010956746545 4938544 92 15626221346840287349 5104073 3 18060129990427843144 5283384 27 13110969712191715067 5470011 282 16515683356205765118 9980921 7 12679167324262613306 999808 66 17822010921404521154 > 429.27 25.79 2.81 2.16 52.61 0.34 0.92 -13.46 19.36 -3.21 -0.99 -5.05 0.25 -2.6 > 812.925 > 265 > 2 5 10 $$$$