4820944 -OEChem-05181320103D 41 42 0 1 0 0 0 0 0999 V2000 -4.7053 -2.8374 1.5295 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.4660 0.6223 -1.3881 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0277 -0.6601 -1.9073 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7248 1.7141 -2.3088 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7572 -1.4013 -1.1880 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8847 0.2859 0.4942 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3722 1.1502 -0.1639 N 0 0 2 0 0 0 0 0 0 0 0 0 0.2473 0.1164 0.7038 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7468 0.1521 0.6373 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9581 0.3386 -0.4772 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7222 2.3768 0.5967 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4287 -0.6092 -0.3058 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4418 0.9582 1.5328 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8219 -0.5642 -0.3541 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1891 -0.9132 0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8599 1.3753 -0.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8349 1.0031 1.4845 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5251 0.2419 0.5411 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3643 -1.1364 0.7793 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0351 1.1522 0.3923 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2872 -0.1037 0.9445 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4971 -2.7443 -0.7847 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5266 -0.5173 -0.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1245 -0.8805 0.4534 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0784 0.2542 1.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1608 3.1268 -0.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1804 2.8234 1.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4249 2.1545 1.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9183 1.5527 2.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3020 -1.1768 -1.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4707 -1.7187 -0.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6797 2.3608 -0.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3774 1.6319 2.1852 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7532 1.9567 0.5221 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2075 -0.2608 1.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1383 -2.7986 0.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4080 -3.3420 -0.8883 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7305 -3.1590 -1.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6050 -0.3605 -0.3884 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2565 -0.2004 -1.5081 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3411 -1.5840 -0.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 7 1 0 0 0 0 2 10 1 0 0 0 0 5 12 1 0 0 0 0 5 22 1 0 0 0 0 6 18 1 0 0 0 0 6 23 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 14 1 0 0 0 0 13 17 2 0 0 0 0 13 29 1 0 0 0 0 14 18 2 0 0 0 0 14 30 1 0 0 0 0 15 19 1 0 0 0 0 15 31 1 0 0 0 0 16 20 2 0 0 0 0 16 32 1 0 0 0 0 17 18 1 0 0 0 0 17 33 1 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 M END > 4820944 > 0.8 > 6 200 195 186 73 2 170 64 210 111 167 179 108 88 20 132 66 218 194 211 29 49 153 231 233 216 124 214 159 212 65 193 41 128 126 87 131 190 180 224 205 183 59 235 105 164 184 188 118 220 107 53 158 30 175 182 232 171 61 230 117 206 71 89 130 79 134 177 94 207 226 80 229 173 143 63 60 191 43 144 122 213 115 114 172 228 199 192 219 86 72 99 223 201 203 166 104 50 198 174 145 157 196 156 5 102 46 125 77 151 129 221 109 62 162 38 116 16 136 204 222 8 209 217 18 142 189 74 37 137 141 208 110 187 98 168 150 169 58 92 9 97 149 67 185 55 81 138 12 135 33 11 95 112 78 146 54 100 103 181 202 120 90 83 154 123 147 25 7 40 227 48 69 26 84 155 215 14 36 152 35 31 44 52 42 68 85 70 39 163 148 106 113 96 119 56 21 10 47 91 139 27 101 93 234 161 57 127 75 4 51 23 160 32 19 176 140 76 13 15 165 197 45 1 22 225 178 24 28 34 3 133 82 121 17 > 30 1 -0.11 10 -0.01 11 0.36 12 0.08 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.08 19 0.11 2 1.45 20 -0.15 21 -0.15 22 0.28 23 0.28 29 0.15 3 -0.65 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 4 -0.65 5 -0.36 6 -0.36 7 -0.85 8 0.5 9 -0.14 > 6 > 7 1 1 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 6 10 15 16 19 20 21 rings 6 9 12 13 14 17 18 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00498FD000000006 > 68.9337 > 35.542 > 10366900 7 18271511031936785881 11045977 3 18412261761644593745 11089746 13 13183016320104265498 11370993 144 18129953265231582403 12166972 35 17313106337609353468 12236239 1 15647050443619472472 12633257 1 18337400426315486249 12892183 10 18059864965306997849 13402501 40 18412548716667621891 13583140 156 17606647362953728416 13590594 115 16200436862266784624 13911882 115 18341061756342995598 14386348 63 18411140221145322155 14466204 15 10519992543185991474 14955137 171 18342178911685932624 15183329 4 14764635200883959052 17349148 13 13912324551518812988 17980427 23 14562816495456924990 1813 80 17458635510159089933 192875 21 13479141167846586006 19784866 170 18343299249614829861 200 152 14634865340593521461 21033648 29 17560787819728459873 21623969 137 18131920368563893186 22122407 14 16988573398743154065 23402539 116 15140675865194898693 23557571 272 18114180783162260788 23559900 14 18263373481807647511 2838139 119 11455894637568006387 3009799 131 10665223761186137926 4325135 7 17676210169202655468 5104073 3 18057882446978794730 59755656 215 18341055129667270318 602551 16 18040999578588085355 6328613 192 13614233824272868386 633830 44 17417230139945672964 7495541 125 18260265278795589408 > 454.66 13.15 2.29 1.6 6.92 1.12 0.37 2.94 -3.64 -2.57 -0.1 -0.14 -0.12 2.18 > 927.393 > 270.5 > 2 5 10 $$$$