50915159 -OEChem-05152403463D 50 53 0 1 0 0 0 0 0999 V2000 -2.2250 -2.8310 -1.5986 Br 0 0 0 0 0 0 0 0 0 0 0 0 -6.1827 -1.4819 -0.5614 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.8023 -2.1450 0.0224 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8266 -0.4831 -1.5530 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0373 -1.1419 0.5618 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1629 1.7409 0.5663 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.6592 2.8300 0.1611 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0836 4.0486 -0.9672 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6330 4.7886 0.1077 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9227 -2.7887 -1.3918 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5868 0.6633 -1.3619 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3754 0.9561 1.6894 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4957 1.5026 0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5465 0.1272 1.2398 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0565 0.2362 0.3368 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3745 0.0004 -0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2530 2.5335 -0.3852 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1317 1.0313 -0.6113 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9227 -1.3305 0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3890 -0.8053 0.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7908 0.2908 1.8487 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5710 2.2978 -0.7764 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4760 -1.5738 -0.2025 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8779 -0.4775 1.4317 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4888 2.8782 -0.9178 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7806 4.0412 0.7718 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7203 -1.4099 0.4061 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8027 -2.2832 -0.8789 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5694 -1.6568 1.3251 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3297 -3.5621 -0.6989 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0963 -2.9359 1.5052 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4881 0.8280 -1.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9766 -3.8884 0.4931 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3528 0.3171 2.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6961 1.6556 2.4744 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4977 -0.5969 0.7505 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8465 3.5310 -0.5245 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4302 -0.9394 -0.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9288 1.0116 2.6501 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1473 3.1128 -1.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8357 -0.3436 1.9256 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6168 2.0606 -1.6127 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2426 4.3176 1.6673 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3013 -2.0453 -1.8141 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6714 -0.9261 2.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2364 -4.3039 -1.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5999 -3.1901 2.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3870 -4.8841 0.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9299 -2.7033 -1.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4056 -3.1778 -2.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 2 0 0 0 0 2 10 1 0 0 0 0 3 27 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 25 2 0 0 0 0 9 26 2 0 0 0 0 10 49 1 0 0 0 0 10 50 1 0 0 0 0 11 32 3 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 20 2 0 0 0 0 14 21 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 22 2 0 0 0 0 17 37 1 0 0 0 0 18 22 1 0 0 0 0 18 32 1 0 0 0 0 19 28 2 0 0 0 0 19 29 1 0 0 0 0 20 23 1 0 0 0 0 20 38 1 0 0 0 0 21 24 2 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 27 2 0 0 0 0 24 27 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 28 30 1 0 0 0 0 28 44 1 0 0 0 0 29 31 2 0 0 0 0 29 45 1 0 0 0 0 30 33 2 0 0 0 0 30 46 1 0 0 0 0 31 33 1 0 0 0 0 31 47 1 0 0 0 0 33 48 1 0 0 0 0 M END > 50915159 > 1 > 2 40 178 134 126 206 75 135 53 200 204 201 110 142 41 161 141 167 210 72 207 164 95 172 129 174 30 122 107 156 186 147 94 86 169 79 34 15 139 81 191 1 131 96 124 101 117 187 33 114 199 138 155 150 49 127 102 99 173 190 195 181 88 100 109 28 112 151 185 211 48 146 113 121 87 58 168 45 203 132 197 43 184 144 152 205 26 149 8 93 145 67 73 208 84 85 123 6 165 23 104 128 177 179 57 25 37 51 196 108 202 216 148 166 13 80 162 111 160 36 22 3 153 35 31 176 83 183 92 29 55 170 214 189 143 50 188 77 46 7 59 140 158 154 171 98 194 89 64 215 105 21 115 97 136 180 5 54 130 119 62 120 4 103 157 213 78 193 52 12 11 159 106 39 68 182 71 14 70 61 175 212 69 63 56 24 125 9 47 91 10 198 90 16 42 137 38 82 60 65 116 192 27 18 20 32 163 76 66 209 44 133 19 17 74 118 > 46 1 -0.11 10 -0.98 11 -0.56 12 0.51 13 0.1 14 -0.14 15 -0.15 17 -0.15 18 0.07 2 1.62 20 -0.15 21 -0.15 22 -0.15 23 0.11 24 -0.15 25 0.04 26 0.04 27 0.08 28 -0.15 29 -0.15 3 -0.27 30 -0.15 31 -0.15 32 0.48 33 -0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.42 5 -0.65 50 0.42 6 -0.63 7 0.46 8 -0.34 9 -0.34 > 7 > 11 1 1 hydrophobe 1 10 donor 1 11 acceptor 1 4 acceptor 1 5 acceptor 3 7 8 25 cation 3 7 9 26 cation 5 7 8 9 25 26 rings 6 13 15 16 17 18 22 rings 6 14 20 21 23 24 27 rings 6 19 28 29 30 31 33 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0308E75700000002 > 94.3481 > 58.34 > 10622 236 18264199228072981410 11578080 2 18131058346984536688 12107698 1 18262801753168082098 12422481 6 17979947941589110681 12788726 201 18335138687362045392 13004483 165 18413103970202652657 13560911 43 18261109669218523818 13631057 29 18340778091724222268 13692114 37 17981598274399499905 13911987 19 17536901101514249868 14347332 77 18336829688810825472 15183329 4 18341613746219898239 15276724 80 18334861602085017405 16628084 112 18336829693581091963 17134984 74 18267582596765386635 17492 89 18337956671656380386 17909252 39 18410007767066054304 21033648 29 12397148193035430100 21458453 9 12103558749426792199 21478907 32 18409730629895386713 21703447 108 18410001140268873568 22223350 30 18199178486957157872 23536364 44 18115854227697293101 23559900 14 17912926372962743337 23622692 118 18335981965999866506 24771750 20 17320996655987841765 3004659 81 18201724006334667139 340366 18 17827932724076968844 44062 13 18046351833941217954 463206 1 18193561292551050418 70251023 43 18407759226799750354 7164475 11 18336267856034542048 > 641.42 15.21 5.55 1.53 7.91 3.33 -0.18 -14.68 3.39 -0.77 0.9 0.4 -0.4 -2.45 > 1373.464 > 362.5 > 2 5 10 $$$$