57340250 -OEChem-05102408453D 54 54 0 1 0 0 0 0 0999 V2000 -3.1474 -0.5548 -2.5317 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4681 0.9387 0.7010 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5398 0.9576 1.9678 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7665 0.2872 -1.5510 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1099 -1.0084 -1.1725 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2393 0.3915 -1.6732 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9214 0.6285 -0.3193 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8822 -0.9664 -0.3568 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4422 0.6856 -0.4474 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7186 -1.5580 -0.6697 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1168 0.8757 0.8921 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4596 -1.4869 0.1651 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6189 -2.0813 -0.1554 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2502 1.1169 1.8863 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7972 -2.0109 0.6798 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9582 -2.6038 0.3628 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1889 -2.5323 1.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3340 -1.8943 0.4894 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0851 -0.1288 0.1619 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9461 -0.7723 0.8976 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7145 1.2348 -0.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0283 3.7137 -0.5531 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3982 2.3505 -0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0736 4.4176 0.3984 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2844 1.2270 -1.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7557 -1.8448 -0.9258 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6519 -0.5181 -2.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4817 1.2174 -2.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5480 1.5614 0.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6395 -0.1723 0.3764 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9579 -0.4075 0.5738 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8120 -0.2488 -0.8841 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7254 1.5211 -1.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6437 -2.1207 -1.5971 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3768 -0.9201 1.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7014 -2.6483 -1.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3039 1.1506 1.5966 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9896 2.0613 2.3736 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1005 0.2750 2.5689 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7218 -1.4394 1.6015 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0356 -3.1827 -0.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9809 -2.0029 2.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4788 -3.5527 1.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6760 -2.3870 -0.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9487 -0.0786 0.8358 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3910 -0.7420 -0.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6121 -0.2848 1.8107 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8540 1.3012 -1.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9402 4.3084 -0.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5648 3.6404 -1.5442 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2594 2.2923 0.6125 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8315 5.4159 0.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5185 4.5322 1.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1362 3.8615 0.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 11 1 0 0 0 0 2 14 1 0 0 0 0 3 11 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 25 1 0 0 0 0 5 8 1 0 0 0 0 5 26 1 0 0 0 0 6 7 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 2 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 12 13 2 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 16 2 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 16 41 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 20 2 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 21 23 2 0 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 M END > 57340250 > 1.2 > 2 232 10 234 72 95 223 8 87 185 158 229 50 77 189 13 164 63 163 70 198 9 142 28 154 19 62 172 25 195 103 102 104 106 107 221 11 174 186 58 188 228 197 32 69 204 227 65 167 44 148 110 4 85 230 35 209 61 179 15 176 45 27 231 170 6 192 126 52 235 26 128 40 155 34 183 84 208 48 194 131 181 212 39 71 184 98 210 1 193 161 41 233 73 79 191 236 59 124 152 109 129 137 169 91 211 46 157 49 53 12 113 151 218 136 74 153 76 43 213 182 30 16 75 36 68 82 173 224 122 31 54 162 178 60 57 115 200 119 66 149 216 171 121 47 89 202 112 88 42 135 150 125 111 220 215 18 206 64 134 81 94 99 127 24 175 22 187 160 145 117 144 86 180 97 205 156 130 7 21 56 92 118 5 114 199 133 96 177 67 120 29 166 20 101 138 37 123 78 168 159 108 201 17 143 80 93 51 100 23 207 190 196 219 225 33 38 165 83 140 132 14 217 3 226 222 147 141 105 55 90 146 203 139 214 116 > 34 1 -0.3 10 -0.15 11 0.66 12 -0.15 13 -0.15 14 0.28 15 -0.15 16 -0.29 17 0.28 18 -0.29 19 0.28 2 -0.43 20 -0.29 21 -0.29 22 0.14 23 -0.29 25 0.1 26 0.1 3 -0.57 31 0.15 34 0.15 35 0.15 36 0.15 4 -0.05 40 0.15 41 0.15 44 0.15 47 0.15 48 0.15 5 0.09 51 0.15 6 0.09 8 -0.19 9 0.06 > 13.6 > 3 1 1 acceptor 1 24 hydrophobe 1 3 acceptor > 24 > 0 > 2 > 5 > 0 > 0 > 1 > 1 > 036AF15A00000002 > 16.8157 > 15.223 > 10066227 49 10231754504701828180 106641 1 17095246886703361479 12539765 74 18130788941182445230 13530399 1 18201720643781924641 14117953 113 14979950363806576659 14428016 248 18202566155665056803 14598715 104 16661465347710726038 14617042 71 18410294713556689276 14849402 71 18410007758307249469 14918687 75 18334577963373308251 14919807 6 14189582896973577363 15064981 194 17917144034557300366 15152005 1 9509812963463229896 15152005 77 9439142952909170696 15690457 1 12973892489693098307 15706992 2 18413113844222138062 16993427 108 11314303953964869222 1754908 1 16588024576265373611 1768 124 9007068985385818436 1768 4 18261108577948157782 20165401 70 9079121068738378760 20501277 180 17916860339889906048 20771845 140 14129053708687044234 21095123 293 18130506345218704601 21130935 74 16299785318238027235 23524908 199 11383831545924258555 3711267 37 18272088266645979064 474113 269 8790888479707604586 5312510 48 18335974368746097116 59682541 35 17385445401727494571 > 476.3 38.57 3.95 1.61 33.07 3.71 0.2 34.16 -14.8 -15.03 -0.69 4.37 0.13 -3.45 > 918.092 > 289 > 2 5 10 $$$$