11675006 -OEChem-12282219293D 49 51 0 1 0 0 0 0 0999 V2000 2.7587 1.0890 -0.0760 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6062 -2.5741 -0.2978 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1911 -1.9435 -1.4471 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3566 0.4103 -0.1594 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6646 3.4874 0.9013 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8276 -0.2210 -0.1506 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0444 -0.0334 -1.3374 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1042 -0.7366 2.0315 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7759 -0.4241 -0.0601 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5421 -0.8154 1.9528 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0269 -1.2660 -0.6828 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5358 -1.1449 -0.4604 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2652 -0.2318 0.1545 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0011 0.3068 -0.5868 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1357 1.2299 0.2764 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5089 2.6967 0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1920 -0.4529 0.7233 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2704 0.0267 -1.3738 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3470 -0.3325 -0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5552 -0.5257 0.6293 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3352 -0.9016 2.5626 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0481 -0.6133 0.5712 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1247 -0.4530 -0.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7742 0.6755 -0.8014 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8497 0.7691 -1.8463 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4560 1.9785 -0.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8110 -1.1569 -1.7520 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8258 -1.5574 0.5139 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3519 -0.4622 1.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9634 0.6110 -1.6398 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2466 0.9890 1.3426 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3524 3.0059 -0.9544 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5488 2.8873 0.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7963 -2.6851 0.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8658 -2.8546 -1.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3984 0.1455 0.7753 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8615 0.2496 -2.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9162 4.4160 0.7601 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3626 -1.1350 3.6216 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7262 -0.2019 -1.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1195 -1.6256 0.9876 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1834 0.0750 1.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3945 -1.3682 -0.9826 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5471 1.4518 -2.6467 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0574 -0.2060 -2.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7807 1.1377 -1.4037 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2902 2.2764 0.5264 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5482 1.9620 0.4894 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3082 2.7645 -0.8669 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 15 1 0 0 0 0 2 11 1 0 0 0 0 2 34 1 0 0 0 0 3 12 1 0 0 0 0 3 35 1 0 0 0 0 4 14 1 0 0 0 0 4 36 1 0 0 0 0 5 16 1 0 0 0 0 5 38 1 0 0 0 0 6 13 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 18 2 0 0 0 0 7 19 1 0 0 0 0 8 17 2 0 0 0 0 8 21 1 0 0 0 0 9 20 1 0 0 0 0 9 22 1 0 0 0 0 9 40 1 0 0 0 0 10 20 1 0 0 0 0 10 21 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 27 1 0 0 0 0 12 14 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 15 1 0 0 0 0 14 30 1 0 0 0 0 15 16 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 19 1 0 0 0 0 18 37 1 0 0 0 0 19 20 2 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 24 2 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 M END > 11675006 > 0.8 > 1 196 145 148 32 198 209 66 132 8 98 16 185 108 120 194 6 205 42 47 184 154 58 165 168 164 191 46 121 79 92 100 12 102 153 190 61 201 216 187 40 200 171 177 82 89 2 155 158 96 139 188 111 18 176 214 114 113 136 3 118 192 33 169 133 149 182 72 19 35 163 134 7 211 156 70 135 180 181 125 210 99 34 122 172 20 85 151 76 146 117 14 84 54 150 106 183 31 104 140 152 71 57 116 22 215 43 147 179 26 157 73 25 197 160 173 202 24 68 131 74 203 141 30 50 88 21 119 144 195 159 212 217 27 67 11 13 213 51 137 130 167 199 95 193 80 170 17 91 23 52 87 189 15 178 143 208 75 161 63 206 174 48 138 10 29 97 162 39 77 65 36 55 38 103 115 59 126 127 107 44 123 62 101 64 112 56 37 83 60 5 175 105 207 81 110 93 128 28 124 69 166 109 4 78 41 9 129 186 142 204 94 45 53 86 49 90 > 34 1 -0.56 10 -0.62 11 0.28 12 0.28 13 0.54 14 0.28 15 0.28 16 0.28 17 0.11 18 0.04 19 0.23 2 -0.68 20 0.41 21 0.47 22 0.51 23 -0.29 24 -0.28 25 0.14 26 0.14 3 -0.68 34 0.4 35 0.4 36 0.4 37 0.15 38 0.4 39 0.15 4 -0.68 40 0.4 43 0.15 5 -0.68 6 0.05 7 -0.57 8 -0.57 9 -0.87 > 6.2 > 18 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 9 cation 1 9 donor 3 24 25 26 hydrophobe 3 6 7 18 cation 3 6 8 17 cation 3 8 10 21 cation 5 6 7 17 18 19 rings 6 1 11 12 13 14 15 rings 6 8 10 17 19 20 21 rings > 26 > 5 > 0 > 0 > 0 > 0 > 1 > 3 > 00B2257E00000001 > 56.9783 > 91.967 > 10 15 14707214297461632645 10835480 77 18411135866117075101 10906281 52 17168725088255187983 11646440 116 17676499332820029605 12166972 35 17060338508985844824 12236239 1 17203337693276420298 12788726 201 14851879249044753188 13533116 47 17676758782513207642 13862211 1 15123787375635920199 14767858 380 16200153218389844437 15183329 4 18341892949190408403 15475509 8 17168435848056922519 1601671 61 15936412226158630495 1813 80 17558014783258699398 18222031 100 14477240475075822619 20157964 124 18343302578140572853 20554085 129 17385997377812407561 21033648 29 17968377960749364984 21150785 3 16486968518591665501 21267235 1 14261345887074098895 21424621 283 17749388136067997353 21641784 216 16630540530986638161 23081809 10 14490191644051103883 23516275 100 18115578404645889669 23536379 177 18342458119494371663 23559900 14 17240492424920810674 23569914 2 17691351552868411305 2838139 119 18342461422377593737 29717793 49 17775571905191003559 34797466 226 18342460361530525687 3633792 109 18059860515014328583 3663271 9 11818997366541948541 4072396 5 15357687592087203315 4098825 35 18272937116404489683 474 4 17916030247460104336 495365 180 18334293193169666474 5385378 56 16371281126685354395 59682541 52 18201714046769406685 59755656 215 18040715823226268487 7226269 152 17458346342959476301 > 480.82 17.88 2.17 1.63 22.22 1.52 -0.61 7.25 7.16 -2.93 -0.42 0.96 -0.48 2.45 > 1014.258 > 266.6 > 2 5 10 $$$$