60410608 -OEChem-05042402193D 49 51 0 1 0 0 0 0 0999 V2000 5.4042 0.1970 1.7838 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.6585 -1.5468 -1.9721 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5379 -2.6586 -2.1100 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3997 -1.1990 0.3097 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6337 1.2195 0.8253 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6109 1.8604 -1.0653 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8662 0.1679 0.3399 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5606 0.5019 1.6885 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7162 1.0970 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1419 1.9219 1.6949 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6893 -0.4931 1.9946 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2276 2.1218 0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4048 2.5073 -0.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3353 -1.9469 -0.8571 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8033 -3.3471 -0.5936 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3963 -3.3562 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4676 2.6188 0.6584 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2227 3.4434 -1.7622 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0778 3.5495 -0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4682 3.9559 -1.3783 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6297 -2.6632 -0.8846 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7844 -1.9714 -0.2393 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2848 -2.4363 0.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3633 -0.8603 -0.8526 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3638 -1.7901 1.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4423 -0.2140 -0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9425 -0.6789 0.9667 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6104 0.2763 -0.4612 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8289 0.4311 2.5043 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0777 -1.6046 1.1829 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3573 2.6758 1.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6508 2.1289 2.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8676 2.0562 0.8855 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3059 -1.5114 2.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1970 -0.2285 2.9285 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4373 -0.5013 1.1944 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4880 0.7290 1.6977 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8143 -3.8937 -1.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 -3.8579 0.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4105 -2.8816 0.9886 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0687 -4.3935 0.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9386 2.3020 1.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2427 3.7653 -2.6883 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0456 3.9630 0.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9675 4.6805 -2.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8651 -3.3091 1.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9827 -0.4806 -1.7972 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7441 -2.1670 2.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8821 0.6501 -0.7407 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 14 2 0 0 0 0 3 21 2 0 0 0 0 4 7 1 0 0 0 0 4 14 1 0 0 0 0 4 30 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 5 37 1 0 0 0 0 6 9 2 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 29 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 17 2 0 0 0 0 13 18 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 21 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 19 1 0 0 0 0 17 42 1 0 0 0 0 18 20 1 0 0 0 0 18 43 1 0 0 0 0 19 20 2 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 46 1 0 0 0 0 24 26 2 0 0 0 0 24 47 1 0 0 0 0 25 27 2 0 0 0 0 25 48 1 0 0 0 0 26 27 1 0 0 0 0 26 49 1 0 0 0 0 M END > 60410608 > 1 > 1 178 184 177 66 186 63 60 8 162 173 164 21 10 190 183 18 53 58 104 35 141 150 37 142 15 43 191 80 175 91 46 51 134 68 189 101 34 12 45 61 90 9 22 136 3 140 154 107 30 62 111 74 57 123 16 157 79 165 169 17 116 81 125 97 95 13 2 160 59 167 70 159 114 5 149 36 88 108 77 29 161 55 146 69 86 85 65 102 181 145 117 131 75 113 126 153 73 33 139 170 115 185 50 155 6 135 166 52 163 138 156 174 47 158 26 84 94 27 188 40 83 129 193 76 109 192 23 93 49 7 152 133 14 42 118 103 96 31 11 151 87 28 179 32 130 120 24 48 127 54 182 100 72 89 82 194 38 122 119 4 92 64 41 176 128 19 25 147 110 187 124 132 78 44 71 112 172 171 20 98 105 148 39 56 106 195 137 180 143 67 99 168 121 144 > 34 1 -0.11 12 -0.15 13 0.23 14 0.57 15 0.06 16 0.06 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.42 22 0.09 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.11 3 -0.57 30 0.37 37 0.27 4 -0.73 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.03 6 -0.57 7 0.48 9 0.01 > 8 > 10 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 3 5 6 9 cation 3 8 10 11 hydrophobe 5 5 6 9 12 13 rings 6 12 13 17 18 19 20 rings 6 22 23 24 25 26 27 rings > 27 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 0399CAF000000001 > 49.6342 > 50.853 > 11370993 70 17040044574338600108 12035758 1 18044102255074764873 12422481 6 18411979135679769760 12553582 1 18408326570773720844 13122387 1 18338507629770707598 13140716 1 18267590284814031099 133893 2 18118400876562128951 13941206 138 16743958733310440564 13965767 371 18199748033937569218 14114207 22 13735468441225009898 14117953 113 18338794490557403556 14142880 1 18130211710246044271 14251740 79 17041219389433428716 14725015 67 16964633448192593385 14840074 17 18408324414964194104 14955137 171 18197244535849286035 15840311 113 17126776324087812401 16120349 306 17905890636368945080 19930381 70 16826414923670348788 20905425 154 17622451957618232166 21304303 282 16303411481811301924 21796203 349 18116743814108809944 3187 122 17898017823881282165 392239 28 18269255968449207216 469060 322 18336527387680530658 5282940 2 17902511824478149460 7064713 232 18130784590263717400 9981440 41 17184996520448345306 > 534.91 7.65 5.32 1.94 1.36 2.01 0.12 -1.12 6.2 0.93 -2.55 -0.61 0.03 -1.38 > 1126.446 > 307.4 > 2 5 10 $$$$