50942843 -OEChem-10101916063D 49 49 0 1 0 0 0 0 0999 V2000 -0.4018 -0.1126 0.2357 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9591 0.3777 -0.2085 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0150 -1.1134 -1.8156 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4204 -0.2654 1.3464 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2872 -2.1828 -1.5574 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5083 -2.7325 0.4904 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6676 1.8279 0.8004 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 2.4726 0.6886 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8154 -0.1755 -0.0662 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5645 -0.7657 1.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2681 1.0684 -0.7133 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7827 0.9701 -1.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0704 -0.8104 0.7043 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6012 0.5274 0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0853 -2.2280 1.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3731 -0.0692 2.4206 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5349 1.1812 -2.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9783 2.3664 0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3267 -0.3828 -0.8956 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6454 0.3706 -0.8112 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7595 -0.3682 -0.0509 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1502 0.2855 -0.1853 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8257 -1.8711 -0.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3597 1.6298 0.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2573 -1.5736 -0.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6630 -1.1337 1.5706 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1705 1.9287 -1.3842 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9599 0.2584 -1.8338 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5766 1.2888 0.9808 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9175 2.4515 0.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5539 2.4417 0.9927 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2331 3.2473 -0.5328 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4990 1.5183 -2.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0218 1.9688 -2.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6365 0.2821 -2.6874 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3128 0.0047 2.6872 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8671 -0.6353 3.2195 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7932 0.9375 2.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0385 -2.2804 1.5418 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1731 -2.7852 0.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6846 -2.7573 1.9707 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4640 0.0813 0.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9594 0.5519 -1.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4409 1.3551 -0.3744 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4159 0.3939 -1.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8884 -0.3967 0.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1474 -0.6522 1.8645 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3243 -3.1525 -1.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8137 2.7052 1.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 19 1 0 0 0 0 2 14 1 0 0 0 0 2 42 1 0 0 0 0 3 19 2 0 0 0 0 4 21 1 0 0 0 0 4 47 1 0 0 0 0 5 23 1 0 0 0 0 5 48 1 0 0 0 0 6 23 2 0 0 0 0 7 24 1 0 0 0 0 7 49 1 0 0 0 0 8 24 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 12 14 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 14 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 29 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 M END > 50942843 > 1 > 1 263 115 14 268 227 269 246 223 148 130 49 65 89 248 221 208 181 51 235 95 63 266 160 88 231 7 172 233 124 259 212 205 50 236 87 265 184 244 226 105 171 73 271 139 142 15 239 11 185 158 103 254 183 186 113 90 86 48 152 220 199 188 83 189 22 232 196 253 71 122 247 67 252 219 155 242 99 173 154 111 76 62 100 240 133 207 18 241 215 97 59 79 75 104 264 238 94 165 24 55 197 214 217 170 250 20 92 141 44 120 159 36 147 255 216 77 116 192 131 228 200 134 98 132 144 52 245 204 202 210 72 182 60 125 128 109 211 118 162 9 56 74 101 168 261 225 138 206 17 136 187 40 78 176 27 121 102 2 129 256 234 81 258 119 127 149 209 31 53 146 123 203 69 213 157 163 243 12 26 267 180 191 218 175 16 126 237 229 161 84 41 96 222 19 61 145 270 194 108 47 167 230 174 107 143 70 251 166 178 43 117 169 151 21 91 23 4 137 82 164 112 33 190 177 66 45 193 198 54 5 10 224 38 68 150 3 30 37 110 25 260 114 46 179 35 93 153 140 257 201 32 57 156 8 195 6 28 80 64 29 85 13 135 106 34 262 39 42 249 58 > 22 1 -0.05 10 0.27 11 0.27 14 0.28 19 0.66 2 -0.68 20 0.06 21 0.34 22 0.06 23 0.66 24 0.66 3 -0.57 4 -0.68 42 0.4 47 0.4 48 0.5 49 0.5 5 -0.65 6 -0.57 7 -0.65 8 -0.57 9 -0.64 > 8.2 > 14 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 10 15 16 hydrophobe 3 11 17 18 hydrophobe 3 5 6 23 anion 3 7 8 24 anion 6 9 10 11 12 13 14 rings > 24 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0309537B00000001 > 55.2114 > 71.183 > 10366900 7 18409173216207407936 11370993 70 18333730230004490626 12236239 1 16559034882915934069 12403259 415 18115306666390329261 12507560 40 18335699416891084628 12553582 1 16081379526633670063 12633257 1 18047191847676141010 12670545 47 18335711528419303926 12788726 201 14490475227276398479 13224815 77 17917435289163442404 13533116 47 18262800653482121019 13583140 156 18341897440945627723 14081887 123 18187083983288258480 14178342 30 17240481407675348162 14223421 5 18333450932802642724 14289901 80 18343576326476360263 14341114 176 18186517718237549064 15375358 24 18186519925206953066 15880784 105 18272092690741641167 16752209 62 16733547100923504957 17349148 13 14345790552502172264 17980427 23 17313948670272733814 1813 80 16913992292444565838 20510252 161 18261109613362654813 20600515 1 17749398108749853029 20645477 56 18187083957819108985 20645477 70 18200594700845865318 21033648 29 17822290137576821445 21864079 5 17059796437158424192 23198884 109 15410622535999029248 23402539 116 18187078469272995631 23557571 272 18041855015677032235 23559900 14 18041570139271001910 268830 7 18059307460981815595 312423 11 17274553022420248922 3545911 37 18333170561506011164 474 4 18059012912467839176 5104073 3 18188774942367926985 59755656 215 18408327679328957398 6049 1 18262813873496667438 633830 44 18267855082786276245 9709674 26 18186809079706833059 > 441.97 10.38 2.4 1.64 2.21 0.39 0 -3.01 -1.98 1.59 -0.19 -0.23 0.11 2.13 > 894.736 > 255.9 > 2 5 10 $$$$