444899 -OEChem-03032322173D 54 53 0 0 0 0 0 0 0999 V2000 -0.0983 -2.0287 2.9613 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3550 -0.4083 1.9797 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0825 1.8540 -0.9263 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4134 1.6686 -0.1912 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1636 2.8901 -0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3014 0.6476 -0.9039 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1704 3.0180 -0.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6369 0.4809 -0.1964 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5028 -2.5433 -0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0307 -2.6532 -0.5605 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3387 2.7406 -0.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4605 2.2683 1.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7171 -2.7122 1.3518 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3118 -2.6193 -2.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7108 -0.5419 -2.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8983 2.1310 1.4749 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0633 -1.7173 -2.6757 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0080 -0.3011 0.8746 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5889 0.9839 1.3883 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1302 -0.8386 -1.6146 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6824 -0.7298 -0.3962 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0617 -1.5890 2.1137 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2787 2.1518 -1.9643 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5618 0.8889 -0.9704 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2253 1.3420 0.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9336 2.6323 -0.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6530 3.8715 -0.3098 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0663 2.6492 0.7923 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7969 -0.3228 -0.9508 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4818 0.9686 -1.9365 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1766 3.3545 -1.9823 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1847 1.4280 -0.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2561 -0.2518 -0.7233 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4946 0.1297 0.8306 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8891 -1.5723 -0.4777 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0834 -3.3101 -0.6772 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3496 -3.6131 -0.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5408 -1.8979 -0.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2453 2.8632 -0.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8848 1.3540 1.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0220 3.0214 1.7365 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3182 -3.6753 1.6895 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7850 -2.7028 1.5952 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1026 -3.4353 -2.6154 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7234 0.2868 -2.7208 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1037 -0.1778 -1.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2305 -1.8421 -3.7425 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4039 3.0190 1.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2002 -1.0751 1.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9260 -0.2852 0.7712 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6292 0.9775 1.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7851 -1.1563 -2.4252 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7379 -0.9845 -0.3077 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3292 -1.2895 3.4439 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 54 1 0 0 0 0 2 22 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 6 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 7 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 8 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 11 2 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 14 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 11 39 1 0 0 0 0 12 16 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 22 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 17 2 0 0 0 0 14 44 1 0 0 0 0 15 17 1 0 0 0 0 15 20 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 19 2 0 0 0 0 16 48 1 0 0 0 0 17 47 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 20 21 2 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 M END > 444899 > 1.4 > 5 54 102 35 154 142 6 147 61 3 58 47 75 92 8 126 114 135 56 57 111 94 117 50 144 122 99 49 97 98 106 67 91 151 1 79 63 25 95 36 145 84 59 143 146 82 123 155 4 42 131 128 44 64 121 17 65 26 21 153 83 28 156 152 139 46 34 45 70 96 133 24 90 55 76 60 118 74 51 129 31 110 148 136 137 100 38 138 113 105 9 15 80 88 66 48 23 150 52 33 120 125 29 62 20 11 32 27 18 109 140 22 112 127 7 85 78 68 71 10 124 119 40 93 13 77 101 69 115 116 30 72 37 130 134 2 108 14 107 16 86 104 141 12 19 87 39 73 41 43 53 132 89 149 103 81 > 26 1 -0.65 10 0.14 11 -0.29 12 0.28 13 0.06 14 -0.29 15 0.28 16 -0.29 17 -0.29 18 0.28 19 -0.29 2 -0.57 20 -0.29 21 -0.29 22 0.66 31 0.15 39 0.15 44 0.15 47 0.15 48 0.15 5 0.14 51 0.15 52 0.15 53 0.15 54 0.5 7 -0.29 > 14 > 6 1 1 acceptor 1 2 acceptor 1 8 hydrophobe 3 1 2 22 anion 4 9 10 13 14 hydrophobe 5 3 4 5 6 7 hydrophobe > 22 > 0 > 0 > 4 > 0 > 0 > 1 > 1 > 0006C9E300000005 > 11.2385 > 30.505 > 10816530 23 17556275595369305321 12422481 6 18122086435966686627 13402501 40 18343021056114518020 13965767 371 17336487687605168096 14251757 17 18059294266963737415 14251764 3 18410295783245918235 14251764 38 18196646513767737519 15406563 5 7996814547659378681 20905425 154 17831285117190428593 238 59 17846787264985412230 35225 105 17894901910891134430 4409770 3 17981074954251392990 > 441.01 7 4.36 2.59 6.47 0.39 -0.67 2.54 0.2 0.25 0.38 -0.87 -1.89 2.25 > 829.998 > 271.6 > 2 5 10 $$$$