53477506 -OEChem-04182402423D 63 63 0 1 0 0 0 0 0999 V2000 -3.5429 -2.2044 2.5066 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2258 2.9543 -0.6428 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8727 1.8390 0.4541 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7266 1.3150 -2.7969 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3056 -1.4490 1.3119 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3543 -1.4038 2.4721 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2758 -0.3548 1.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0102 -1.9873 2.3068 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6818 0.8326 0.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0474 -1.3653 1.7624 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7120 1.9086 0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3477 -1.9820 1.6225 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3997 -1.3528 1.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6999 -1.9695 0.9362 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4829 0.9238 -2.2165 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7539 -1.3433 0.3912 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5680 -0.5269 -1.7244 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7070 0.0628 -0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9180 -1.4796 -2.8348 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2153 1.8571 -1.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2180 -2.5546 -3.2284 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0740 -3.0545 -2.6528 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0649 1.0596 0.9305 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0155 2.2435 -0.6998 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7499 3.0755 0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6594 2.3358 1.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2639 3.1384 0.4074 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4946 3.5249 0.7763 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8323 -4.0432 -1.5236 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0431 -1.9954 0.4158 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3625 -0.5179 3.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1273 -0.7607 0.5139 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6878 0.0027 2.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8964 -3.0081 2.6656 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8444 1.2610 0.8714 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3347 0.4737 -0.6568 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0656 -0.3432 1.4104 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4505 -3.0053 1.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9101 3.6389 -0.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2636 -0.3303 0.7413 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8228 -2.9879 1.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2856 1.0212 -2.9919 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3738 -0.8053 -1.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3522 -0.6217 -0.9663 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7033 -1.8701 0.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7560 0.2890 -0.6223 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4626 0.1321 -0.9267 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8556 -1.2857 -3.3529 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0714 2.2158 -0.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6336 -3.1528 -4.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6921 -2.2248 -2.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6518 -3.5379 -3.4492 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7688 0.7219 1.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8379 1.8454 -1.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6100 2.5228 -0.8414 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2826 3.9844 -0.2262 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0479 2.9168 1.8592 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3792 1.4638 -2.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4081 3.5145 0.9614 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5954 4.2088 1.6159 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2974 -4.9285 -1.8842 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7858 -4.3749 -1.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2398 -3.5964 -0.7192 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 11 1 0 0 0 0 2 39 1 0 0 0 0 3 11 2 0 0 0 0 4 15 1 0 0 0 0 4 58 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 30 1 0 0 0 0 6 8 1 0 0 0 0 6 31 1 0 0 0 0 7 9 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 10 2 0 0 0 0 8 34 1 0 0 0 0 9 11 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 12 1 0 0 0 0 10 37 1 0 0 0 0 12 13 2 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 40 1 0 0 0 0 14 16 2 0 0 0 0 14 41 1 0 0 0 0 15 17 1 0 0 0 0 15 20 1 0 0 0 0 15 42 1 0 0 0 0 16 18 1 0 0 0 0 16 45 1 0 0 0 0 17 19 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 23 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 21 2 0 0 0 0 19 48 1 0 0 0 0 20 24 2 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 22 29 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 26 2 0 0 0 0 23 53 1 0 0 0 0 24 27 1 0 0 0 0 24 54 1 0 0 0 0 25 26 1 0 0 0 0 25 28 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 27 28 2 0 0 0 0 27 59 1 0 0 0 0 28 60 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 M END > 53477506 > 1.6 > 41 167 176 11 45 123 82 17 66 207 27 47 151 147 92 144 86 113 64 201 126 136 168 55 117 76 138 80 118 169 170 108 104 195 112 155 188 89 143 180 125 34 183 171 48 99 25 111 178 114 137 185 139 128 215 36 44 72 152 209 159 115 18 130 61 140 79 37 156 186 189 73 58 88 2 40 175 121 129 29 14 50 65 103 122 57 142 194 39 22 191 49 210 6 110 101 4 131 212 95 33 198 105 162 23 107 179 8 213 192 199 97 12 52 28 32 214 74 94 133 173 67 181 109 87 119 90 149 78 77 172 161 120 93 190 202 174 106 10 30 165 116 182 166 63 96 204 16 35 211 19 200 62 184 98 127 3 163 46 42 148 177 7 54 24 164 134 154 1 60 51 206 102 71 193 53 31 150 15 75 43 56 38 160 21 132 20 100 187 69 157 124 70 145 9 81 196 83 13 26 146 208 68 158 59 91 203 85 84 205 141 197 153 5 135 > 46 1 -0.3 10 -0.15 11 0.66 12 -0.15 13 -0.15 14 -0.15 15 0.42 16 -0.29 17 0.14 18 0.28 19 -0.29 2 -0.65 20 -0.29 21 -0.29 22 0.14 23 -0.29 24 -0.15 25 0.28 26 -0.29 27 -0.15 28 -0.29 3 -0.57 30 0.1 31 0.1 34 0.15 37 0.15 38 0.15 39 0.5 4 -0.68 40 0.15 41 0.15 45 0.15 48 0.15 49 0.15 5 -0.05 50 0.15 53 0.15 54 0.15 57 0.15 58 0.4 59 0.15 6 0.09 60 0.15 7 0.09 8 -0.19 9 0.06 > 15.6 > 7 1 1 acceptor 1 2 acceptor 1 29 hydrophobe 1 3 acceptor 1 4 acceptor 1 4 donor 3 2 3 11 anion > 29 > 1 > 2 > 7 > 0 > 0 > 1 > 1 > 0330008200000029 > 28.9812 > 35.58 > 10764073 3 18187364294265515540 12128747 34 18333731342622644145 12788726 201 16541061999612869047 13402501 40 18114462361935494608 13642711 20 18263637381746605362 14279260 333 17829034422328863218 14932701 244 16335527521158642480 161222 619 18269835328723593166 20600515 1 17897742963275377797 20764821 26 17026518613784318377 21585483 110 17463116960830830861 25265897 201 18195836010389745011 3493558 16 16480787910039041417 57527306 92 15231515097773252015 > 573.33 9.91 4.96 3.21 1.1 0.35 1.42 6.69 -4.97 -1.83 1.64 2.22 -3.15 1.44 > 1118.434 > 342.4 > 2 5 10 $$$$