68048432 -OEChem-04232409333D 58 60 0 0 0 0 0 0 0999 V2000 5.0284 0.1572 0.7193 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3967 -1.5003 -0.8107 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9972 -1.9476 2.1789 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9116 -2.2265 0.7418 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0809 3.8544 0.4276 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8424 2.4979 -0.1878 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2295 -1.0000 -0.1357 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4968 -0.6616 -1.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2092 0.4098 -0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5218 -1.4670 -1.8469 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3043 -0.2041 0.6767 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6094 -2.0471 -0.9461 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5463 -0.0275 -1.9507 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5845 0.7433 -1.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6173 -0.8349 -0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7495 -0.0387 -0.6955 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4400 0.3901 0.7821 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5831 2.0660 -0.9171 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7296 -0.6066 0.5807 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8664 -0.2016 -1.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6748 1.5291 1.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9311 0.7792 -0.6115 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1233 -0.8892 1.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8378 -1.3256 0.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9761 -0.9343 -1.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6592 2.7930 -0.1995 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9310 -1.4849 0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3134 -2.5160 2.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9733 4.6933 1.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0026 -1.3603 -0.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5123 0.9255 0.4745 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6555 1.1647 -0.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9871 -0.8174 -2.5996 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0219 -2.2798 -2.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8279 0.5881 1.2188 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8673 -0.8775 1.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1832 -2.7851 -0.2563 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3599 -2.5617 -1.5544 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0298 -0.7973 -2.5658 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0533 0.6515 -2.6595 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7391 2.6667 -1.2474 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8788 -0.4901 1.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8795 0.2409 -2.5277 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2789 1.2714 2.7611 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1461 2.4350 1.4537 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7383 1.7672 1.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0453 -0.0572 -1.3056 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2510 1.4996 -1.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9220 1.2452 -0.5505 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5857 -1.3243 2.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2134 -1.6715 0.5054 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1485 -0.6754 1.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8391 -1.0624 -1.7494 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2421 -3.6035 2.1379 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9632 -2.1196 2.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3873 5.4985 1.6198 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4562 4.1207 1.9663 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7206 5.1335 0.5016 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 17 1 0 0 0 0 2 15 2 0 0 0 0 3 24 1 0 0 0 0 3 28 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 5 26 1 0 0 0 0 5 29 1 0 0 0 0 6 26 2 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 14 18 2 3 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 18 26 1 0 0 0 0 18 41 1 0 0 0 0 19 24 1 0 0 0 0 19 42 1 0 0 0 0 20 25 2 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 27 2 0 0 0 0 25 27 1 0 0 0 0 25 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 M END > 68048432 > 1 > 1 99 88 196 211 193 98 92 78 131 19 101 199 169 213 134 191 217 161 85 34 62 54 164 107 167 229 68 109 190 178 210 146 52 100 201 77 166 48 125 95 135 216 40 120 154 108 113 102 18 145 149 71 148 203 60 129 44 127 139 185 184 227 170 73 157 29 76 74 119 91 36 93 192 176 14 147 187 116 175 152 156 215 218 200 207 231 128 194 111 221 46 133 202 205 130 28 226 49 220 70 72 79 69 153 37 155 105 90 188 75 123 165 177 159 6 84 158 223 132 66 80 186 31 57 122 204 179 183 30 114 138 103 150 82 26 230 96 16 168 45 27 144 22 174 15 208 86 212 67 137 181 222 197 198 81 11 195 219 38 206 3 142 13 43 228 140 124 97 56 5 24 115 41 10 35 47 89 21 110 8 42 33 160 171 104 63 65 94 7 39 112 126 59 173 53 58 121 189 182 117 224 136 64 20 83 151 2 12 162 50 9 106 225 32 87 17 23 4 141 118 163 61 180 209 25 214 51 172 143 55 > 27 1 -0.43 11 0.3 12 0.3 13 0.14 14 -0.17 15 0.78 16 0.03 17 0.28 18 -0.14 19 -0.15 2 -0.57 20 -0.15 24 0.08 25 -0.15 26 0.71 27 0.08 28 0.56 29 0.28 3 -0.36 4 -0.36 41 0.15 42 0.15 43 0.15 5 -0.43 53 0.15 6 -0.57 7 -0.66 > 9.8 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 4 17 21 22 23 hydrophobe 5 3 4 24 27 28 rings 6 16 19 20 24 25 27 rings 6 7 8 9 10 11 12 rings > 29 > 0 > 0 > 0 > 1 > 0 > 1 > 1 > 040E563000000001 > 81.282 > 40.753 > 10 15 18338509837848231754 11315181 36 17821445763758528766 11578080 2 17344921724233763441 12166972 35 16226050041112035710 12596602 18 17603578647765313122 13073987 5 18339353081730792778 13540713 4 17915471492745278278 13631057 29 17894345609652829219 13782708 43 18338804403822763014 14068700 675 17749675207023156131 14844126 61 18409166611128020371 14849402 71 16701169958140483754 14856354 85 18270399507196157174 15183329 4 9223242853372149326 15188451 53 17313097588112182958 15338160 23 18272093751583050993 15475509 8 15123244268721303448 16114785 44 18268156353847737049 17844677 252 18201155465077287508 19377110 9 17968106308832105212 19611394 137 18334859476275984114 20028762 73 16370718241378579930 21033648 29 17917129642728053176 21315759 148 18411704253705152886 21344244 78 17842872016576149499 21796203 349 17975723850075511219 22956985 138 17540538350392456983 23559900 14 17604423119613304525 2747138 104 18338806705539396802 3009799 131 11169906204665215654 3418910 222 18261121815724069644 376196 1 17193473746931167661 392239 28 18334020522538159555 4073 2 18336830771665044138 4144715 1 18195251018832205318 5104073 3 18266172838833808754 57035037 87 17060064710476383465 57527585 103 15793453711446274315 6376802 137 18187657954539108387 6703917 75 18260842514417028654 90127 26 18201438017974913902 > 556.61 17.69 3.61 1.82 27.56 5.3 0.27 -4.62 7.76 -6.04 1.51 -0.86 -0.67 2.29 > 1174.885 > 312.2 > 2 5 10 $$$$