10251906 -OEChem-04252408243D 45 46 0 0 0 0 0 0 0999 V2000 6.7887 0.3198 1.0283 I 0 0 0 0 0 0 0 0 0 0 0 0 2.0143 2.3600 -0.3946 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9363 -2.2672 0.2910 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2178 1.7652 0.5081 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5942 -0.3833 -0.2223 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7454 -0.1403 -0.9389 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2215 -0.2556 0.2403 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1753 -0.0297 -0.4733 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5138 -0.4924 0.9108 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9371 -0.6151 0.4764 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7344 1.2157 -0.2257 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9122 -1.1926 -0.3002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2365 -1.1080 0.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7271 0.5197 0.2939 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0587 1.3003 0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4747 -1.8827 0.2526 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8098 0.1384 0.3818 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0549 0.3871 -0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8026 -2.0151 -0.1535 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5927 -0.8803 -0.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6784 3.5906 -0.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6561 -2.7510 -0.8406 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6097 2.4167 -0.6052 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6461 -1.0165 -1.5943 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4835 0.7206 -1.5677 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1237 0.6344 0.8748 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0518 -1.1240 0.8535 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2512 -1.3660 1.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4038 0.3737 1.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6777 -1.2118 -0.8114 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4674 -2.1655 -0.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5494 2.2447 0.4132 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8703 -2.7756 0.3888 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6765 1.2668 -0.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2212 -3.0019 -0.3283 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6265 -0.9835 -0.6523 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5222 3.7587 -0.7919 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9579 4.3939 -0.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9658 3.6640 0.9404 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9619 -3.2172 -1.5468 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2111 -1.9535 -1.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3653 -3.5092 -0.4975 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3683 2.9955 -1.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1390 1.7105 -1.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8465 3.1028 -0.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 11 1 0 0 0 0 2 21 1 0 0 0 0 3 13 1 0 0 0 0 3 22 1 0 0 0 0 4 14 1 0 0 0 0 4 23 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 9 10 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 14 1 0 0 0 0 10 16 2 0 0 0 0 11 15 2 0 0 0 0 12 13 1 0 0 0 0 12 31 1 0 0 0 0 13 17 2 0 0 0 0 14 18 2 0 0 0 0 15 17 1 0 0 0 0 15 32 1 0 0 0 0 16 19 1 0 0 0 0 16 33 1 0 0 0 0 18 20 1 0 0 0 0 18 34 1 0 0 0 0 19 20 2 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 M END > 10251906 > 0.8 > 1 102 153 186 13 208 25 74 154 68 83 106 169 37 38 215 120 125 49 178 205 135 31 195 144 219 176 51 204 71 14 45 167 81 115 211 220 119 172 75 36 76 62 198 88 179 21 203 113 138 185 184 35 121 66 9 17 206 177 226 168 93 122 108 7 221 209 48 134 52 148 175 2 231 86 12 163 114 56 80 133 200 189 90 46 228 43 139 116 180 23 201 171 131 124 110 165 166 159 109 182 60 149 89 3 127 217 112 30 77 207 197 10 123 132 230 130 50 34 152 72 142 5 58 214 92 107 54 57 225 199 42 143 190 173 191 161 140 78 28 70 224 193 29 145 156 85 128 212 84 69 6 218 64 105 174 162 8 151 63 59 194 187 27 118 91 39 32 79 147 4 15 65 223 117 216 213 98 61 19 73 192 82 129 104 141 160 33 227 164 196 67 47 53 126 101 111 95 55 150 146 99 11 40 155 170 229 26 181 44 188 183 94 202 137 97 96 100 210 103 158 20 87 222 16 136 157 41 22 24 18 > 30 1 -0.08 10 -0.14 11 0.08 12 -0.15 13 0.08 14 0.08 15 -0.15 16 -0.15 17 0.08 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 0.28 22 0.28 23 0.28 3 -0.36 30 0.36 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.36 5 -0.9 6 0.14 7 0.27 8 -0.14 9 0.41 > 8 > 8 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 6 10 14 16 18 19 20 rings 6 8 11 12 13 15 17 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 009C6E8200000001 > 86.4358 > 40.596 > 10 15 18272361023587554680 10595046 47 18341051942795846165 11089746 13 18114177562231836929 11724838 91 18059850714109929902 12107183 9 17831857945953506419 12166972 35 18202567271792480304 12236239 1 18060420200819089131 12403260 363 18413111658500307953 12516196 113 18409729543685034738 12596602 18 18131069312135704498 12645989 146 18411140216713477927 13073987 5 18343865493728935778 13167823 11 18410855481999150347 13533116 47 18336549416588468295 13911852 28 18265615369195944414 14251764 18 18186517731069475832 14341114 176 18410016524361588345 14849402 71 18263645241969793444 15183329 4 18260269624827596434 17844677 252 18412551998259486473 17857418 61 18334856125837710307 19489759 90 18333168375805332067 20028762 73 18272651221190228054 21315763 129 18410011039793911345 21315764 268 18408600388082666965 22224240 67 18338509842375256090 23402539 116 18335699468968736383 23559900 14 18410289242279680497 351380 180 18408604781818067905 4073 2 17969225697073045042 4214541 1 18410013217658672641 5104073 3 18272377455583809667 59755656 215 17822006480587997027 67856867 119 18341049739193027129 7495541 125 17703788163011085947 9971528 1 17822012051096861077 > 462.68 19.14 2.92 0.88 7.92 1.31 -0.05 -6.15 -2.23 -1.96 0.55 -0.51 -0.06 0.71 > 942.924 > 273.7 > 2 5 10 $$$$