71198177 -OEChem-04252404253D 64 67 0 1 0 0 0 0 0999 V2000 6.4637 -2.7252 -0.1422 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4734 -1.0368 -1.0566 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5538 2.0506 0.3284 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3279 1.8469 0.2176 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1351 -2.6539 -1.4645 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7902 1.4388 1.4228 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7439 3.0658 -0.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5175 0.8323 0.9025 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5646 2.4605 -0.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8004 2.6294 0.8253 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8468 1.5511 1.1715 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5735 1.2666 -0.2807 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2233 0.7534 -0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5978 1.1190 0.8448 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0964 2.1358 1.8427 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9844 -0.6276 -0.1686 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8225 1.4426 -1.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8960 0.5416 0.3397 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3494 -1.3309 -1.3357 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3829 -1.3462 0.8734 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1845 0.7564 -2.2712 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9468 -0.6166 -2.3708 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1606 -2.7096 0.7437 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0885 -0.8399 0.3314 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9042 1.3890 -0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5521 -3.3104 -0.4355 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5236 -3.4943 1.8342 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2889 -1.3741 -0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1047 0.8548 -0.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2971 -0.5267 -0.5966 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0012 -3.5423 1.7083 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5623 2.1796 2.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3466 0.6312 1.9038 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2973 3.4677 -1.2136 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5226 3.9071 0.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0542 0.4214 1.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2884 -0.0073 0.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3458 1.7237 -1.6609 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1518 3.2646 -1.3361 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2210 3.3117 0.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6090 3.2551 1.7084 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4227 0.9333 1.9588 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3980 0.3088 -0.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0136 1.9324 -1.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7914 2.0940 1.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2236 0.4749 1.6492 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5945 2.8804 1.2129 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8283 2.6311 2.7826 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8237 1.3493 2.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0238 2.5083 -1.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0772 -0.9025 1.8114 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6536 1.2857 -3.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2399 -1.1310 -3.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3004 -1.4991 0.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7652 2.4668 -0.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4065 -4.3729 -0.6046 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7938 -3.0705 2.8095 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9186 -4.5180 1.8373 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8815 1.5264 -0.9438 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6969 -4.0042 0.7631 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5726 -4.1277 2.5277 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5699 -2.5360 1.7459 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6628 -3.1501 0.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0502 -0.3038 -1.3323 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 1 63 1 0 0 0 0 2 30 1 0 0 0 0 2 64 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 19 1 0 0 0 0 5 26 2 0 0 0 0 6 8 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 9 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 11 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 11 42 1 0 0 0 0 12 14 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 2 0 0 0 0 17 50 1 0 0 0 0 18 24 2 0 0 0 0 18 25 1 0 0 0 0 19 22 2 0 0 0 0 20 23 2 0 0 0 0 20 51 1 0 0 0 0 21 22 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 23 26 1 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 24 54 1 0 0 0 0 25 29 2 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 27 31 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 30 2 0 0 0 0 29 30 1 0 0 0 0 29 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 M END > 71198177 > 1 > 3 179 16 258 56 200 91 241 99 234 65 110 146 4 280 228 151 30 31 122 244 223 129 100 172 246 198 261 88 186 103 218 12 23 165 74 141 19 245 253 180 112 139 114 191 206 249 105 207 273 39 161 80 281 286 42 157 134 190 284 271 107 120 290 2 252 24 285 288 98 66 116 183 135 93 59 292 237 235 96 27 49 109 201 189 1 209 240 213 50 68 55 33 251 230 227 266 136 272 250 212 289 25 214 86 26 205 160 148 182 130 70 154 118 115 221 181 73 203 29 277 32 178 13 242 199 37 87 64 233 225 89 51 117 226 219 238 125 283 287 54 231 236 143 61 131 97 144 173 47 158 34 229 90 262 150 44 159 263 75 14 278 192 63 92 255 184 152 247 257 82 113 149 170 79 71 276 196 222 62 243 101 220 269 254 36 84 52 282 232 94 119 140 270 264 171 194 169 162 187 208 260 132 78 211 121 53 274 58 248 38 268 175 83 128 168 275 95 77 46 153 174 279 127 18 133 239 156 197 163 102 145 28 177 60 291 137 67 195 204 45 72 155 123 167 147 176 259 256 81 69 7 111 164 10 193 15 224 104 40 48 5 22 188 106 9 35 108 215 126 267 85 43 210 265 6 216 20 21 57 8 17 217 76 202 185 11 166 124 138 142 41 > 38 1 -0.53 10 0.27 11 0.14 12 0.27 13 -0.14 14 0.14 17 -0.15 18 -0.14 19 0.31 2 -0.53 20 -0.15 21 -0.15 22 -0.15 23 -0.14 24 -0.15 25 -0.15 26 0.16 27 0.14 28 0.08 29 -0.15 3 -0.81 30 0.08 4 -0.81 5 -0.62 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 59 0.15 6 0.27 63 0.45 64 0.45 7 0.27 8 0.27 9 0.27 > 8.2 > 11 1 1 donor 1 15 hydrophobe 1 2 donor 1 3 cation 1 31 hydrophobe 1 4 cation 1 5 acceptor 6 13 16 17 19 21 22 rings 6 18 24 25 28 29 30 rings 6 3 4 6 7 8 9 rings 6 5 16 19 20 23 26 rings > 31 > 0 > 1 > 0 > 0 > 0 > 1 > 18 > 043E65E100000003 > 82.2319 > 55.858 > 10369192 42 13984664724529977049 10391435 84 18338789117985975528 105312 117 14923943453095411008 11200772 48 17894907438545647267 11524674 6 16988841644477203277 117089 54 17903360656114331995 13782708 43 17703793626636903620 14040222 220 18191880126461672238 14251740 79 18335977666663834635 14844126 61 17632858646803322925 14931854 50 18264466500019774615 15082195 135 17971197165247383820 15183329 4 18335135384864484362 15250474 111 18263353721106178450 15352257 5 18202003192895324860 15361156 5 18342742931455248476 15799311 1 18269852951522819788 17627616 140 18043239154951531891 17913733 40 13830134979575253252 19311894 1 18334296508926597739 19958102 18 18260543403581530654 21599406 157 17749114426328841878 22899556 105 18194374871649321935 23428019 142 18113895013334591083 23466295 7 17970636414200491587 23522609 53 18057913327916264656 23559900 14 18341043129064811936 23572383 38 18339352093302804314 25025965 108 17631152127263520846 25122255 55 18202007625027306708 395649 100 18334016121220132210 4073 2 18411142463566780328 4435113 14 18272102578073037126 484985 159 18201721812582273159 49967989 163 18189631582633986670 6431902 208 18341051912515076630 70634741 139 18189338051235416816 > 611.28 19.58 4.26 1.78 44.53 2.92 0.33 5.25 7.29 -4.05 -1.36 -3.29 0.33 -0.22 > 1306.757 > 339.6 > 2 5 10 $$$$