70177976 -OEChem-04262415573D 61 63 0 1 0 0 0 0 0999 V2000 -2.0360 0.3700 1.3309 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8456 -0.4340 1.1175 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4819 -0.5119 -0.9413 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8305 0.7984 -1.1562 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2481 -1.6556 -0.0472 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7954 0.7554 -0.6017 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6701 0.9520 0.4563 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.7909 -2.1929 0.2862 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2428 0.4669 1.2795 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1906 -0.6872 -0.0038 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9392 -0.2961 -0.7694 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8036 -1.3185 -0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1770 0.2352 -1.2091 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8922 0.2974 0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3416 1.3902 0.0137 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5948 2.7955 -0.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5848 3.7766 -0.3893 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5041 -1.4529 0.5211 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5546 0.4937 -0.2405 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9166 3.9505 1.0953 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2945 5.1415 -1.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4115 -2.6540 0.3514 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9688 0.3903 0.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2696 -0.7492 -0.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9827 0.9548 1.2199 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5628 -1.2879 -0.2256 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5319 -0.6389 0.5678 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8993 -2.4405 -0.9556 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8165 -1.1743 0.6008 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1917 -2.9544 -0.9041 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1514 -2.3201 -0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2947 -0.0903 0.9125 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4862 -0.7637 -1.6518 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8216 -2.2502 -0.6171 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4652 -1.5820 0.9712 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3280 -0.3170 -2.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9422 1.0143 -1.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5604 1.1907 -2.0564 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0801 -2.5167 -0.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1972 1.4288 1.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7722 0.6234 -1.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4829 3.2414 -0.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8317 2.7128 -1.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4671 3.3656 -0.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3020 3.0294 1.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6925 4.7126 1.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0369 4.2663 1.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0738 5.0367 -2.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1565 5.8094 -0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5659 5.6221 -0.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2672 -3.3265 1.2027 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1670 -3.1931 -0.5689 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5583 1.7766 1.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0473 -1.7538 1.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4096 -2.9963 0.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5419 -1.2601 -0.8768 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8173 1.8468 1.8167 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1564 -2.9455 -1.5691 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5865 -0.6962 1.2036 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4481 -3.8452 -1.4694 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1624 -2.7142 -0.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 18 2 0 0 0 0 3 19 2 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 4 38 1 0 0 0 0 5 10 1 0 0 0 0 5 18 1 0 0 0 0 5 39 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 41 1 0 0 0 0 7 19 1 0 0 0 0 7 23 1 0 0 0 0 7 53 1 0 0 0 0 8 22 1 0 0 0 0 8 54 1 0 0 0 0 8 55 1 0 0 0 0 9 25 2 0 0 0 0 9 27 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 17 44 1 0 0 0 0 18 22 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 56 1 0 0 0 0 25 57 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 27 29 2 0 0 0 0 28 30 1 0 0 0 0 28 58 1 0 0 0 0 29 31 1 0 0 0 0 29 59 1 0 0 0 0 30 31 2 0 0 0 0 30 60 1 0 0 0 0 31 61 1 0 0 0 0 M END > 70177976 > 1.2 > 1 42 57 224 221 147 115 13 67 5 201 126 276 239 14 80 174 96 143 148 75 63 135 136 77 203 249 246 234 248 8 139 153 48 31 172 156 25 204 271 244 270 150 68 9 78 262 219 105 193 145 152 245 54 272 53 70 161 264 49 187 114 69 160 103 240 176 179 216 232 226 138 10 274 165 111 220 27 3 36 38 242 45 32 66 50 73 62 30 250 112 117 169 197 157 61 243 124 233 195 74 275 257 113 87 251 254 265 268 82 191 236 166 64 52 253 177 43 7 229 231 261 194 33 235 149 227 185 19 59 164 186 178 22 247 134 263 269 158 210 151 127 206 91 56 58 26 196 180 266 46 188 108 2 212 44 90 213 215 258 37 116 51 6 223 208 155 110 222 132 154 83 198 71 190 184 119 255 209 144 141 109 102 171 128 39 89 18 88 256 40 100 192 218 162 99 101 60 118 29 34 98 137 122 123 125 259 200 214 84 241 182 55 107 252 199 16 130 170 35 4 79 47 93 238 72 20 76 11 230 86 104 41 133 15 121 95 207 28 211 189 92 106 81 175 181 21 163 146 129 23 94 85 159 237 17 267 217 142 273 120 65 167 260 97 24 173 225 202 228 140 131 168 12 205 183 > 37 1 -0.57 10 0.3 11 0.33 13 0.27 14 0.57 15 0.36 18 0.57 19 0.57 2 -0.57 22 0.33 23 0.12 24 -0.15 25 0.16 27 0.31 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 38 0.36 39 0.37 4 -0.9 41 0.37 5 -0.73 53 0.37 54 0.36 55 0.36 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.73 60 0.15 61 0.15 7 -0.55 8 -0.99 9 -0.62 > 12 > 15 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 donor 1 6 donor 1 7 donor 1 8 cation 1 8 donor 1 9 acceptor 3 17 20 21 hydrophobe 5 4 10 11 12 13 rings 6 26 27 28 29 30 31 rings 6 9 23 24 25 26 27 rings > 31 > 0 > 3 > 0 > 0 > 0 > 1 > 12 > 042ED4B800000001 > 73.0661 > 76.154 > 10209105 3 18336824178843233231 10411042 1 18409167709806640173 11007060 377 8430299247759128293 11331351 85 18201998841730210373 11823591 26 9799693679547325941 12013929 2 18187079578197717735 12166972 35 17894352193595172692 12516196 113 18335978739862462848 12539745 222 17845660244033999464 12758862 56 18335134328423855963 13248334 5 18049162469020073837 13668630 136 18333729113212720994 13673619 4 17822005441653953861 13685833 64 18409165523651896915 13782708 43 17968376874918996507 14068700 675 18040999518806696564 14150023 24 10807937046330845476 14251757 52 9943808876434773310 15131766 46 15909909709541851944 15183329 4 14779265298097221486 15392192 104 16056601010052522374 15419008 91 18189312667805020980 15510794 2 18409162212554060071 1754911 235 11169908403672926435 18335252 98 18411697704248875800 19301679 30 18343025466977417420 20105231 36 18272093765185475422 2026 5 18408602530892266843 20771845 65 18342740757917395521 21130935 74 18199186377170191347 21150785 3 13695587758758255163 21267235 1 18408603664651693911 21365058 113 17968376840427987685 21424621 283 9007062383092637374 22224240 67 10447930568392191617 23576562 1 11819574665860299395 255183 451 18261393390173006261 3004659 81 17821727239294395492 3383291 50 18333449867746576483 3918712 181 9079119933891359311 4403749 210 10159684816521752829 5104073 3 17986660478026250138 5758199 1 9727639401793499059 5937810 71 10953721298255160887 6327066 14 9079113358401449553 636775 8 18410017594621264110 > 590.47 26.89 4.45 1.11 18.29 6.29 -0.05 -35.61 -4.32 1.21 0.86 -0.17 0.29 2.25 > 1240.335 > 332.5 > 2 5 10 $$$$