70349569 -OEChem-04242422303D 49 50 0 1 0 0 0 0 0999 V2000 -4.7613 -2.0624 1.1982 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.3673 1.3777 1.7332 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.9476 1.1810 0.4574 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9440 2.1220 -0.0469 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4766 -0.6871 0.2272 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3648 -0.6459 -0.6385 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7520 -1.9691 -0.2033 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8653 0.5432 -0.4562 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2469 -1.8789 0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3606 0.6393 -0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9705 -0.7851 -0.0762 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8621 -0.5543 -0.4064 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7561 0.5321 -0.0102 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2781 0.3953 -0.1699 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7406 -0.6225 -1.4877 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3595 -0.4011 0.8877 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0286 1.7043 -0.4543 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1164 -0.5379 -1.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7354 -0.3165 1.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6139 -0.3849 0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5203 1.5137 -0.6832 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0848 -0.2912 0.2461 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6145 1.1283 0.1969 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3089 -0.5830 1.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1961 -0.7623 -1.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9238 -2.1554 -1.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1316 -2.8447 0.3333 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2948 1.4869 -0.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0426 0.4894 -1.5385 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0716 -1.8505 1.1302 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2368 -2.7917 -0.3224 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0435 1.4991 -0.7551 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1930 0.8433 0.8591 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1362 -1.2437 -1.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3888 1.2359 -0.7638 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7343 -0.0566 0.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4766 -0.2856 -1.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3690 -0.7409 -2.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6940 -0.3448 1.7445 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8929 2.4028 0.3787 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5964 2.1816 -1.3419 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7903 -0.5900 -2.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1103 -0.1948 2.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7030 0.8561 -1.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0007 2.4763 -0.8842 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9964 1.0716 0.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6175 -0.8805 -0.5099 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3366 -0.7165 1.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2900 2.0997 0.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 13 1 0 0 0 0 3 23 1 0 0 0 0 3 49 1 0 0 0 0 4 23 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 24 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 14 17 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 18 1 0 0 0 0 15 38 1 0 0 0 0 16 19 2 0 0 0 0 16 39 1 0 0 0 0 17 21 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 20 2 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 19 43 1 0 0 0 0 20 22 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 23 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 M END > 70349569 > 0.8 > 1 74 100 34 209 122 14 161 52 22 157 168 19 167 211 94 78 95 186 51 148 69 39 195 165 40 63 90 190 156 133 54 170 75 117 144 55 134 18 218 98 198 215 96 120 216 150 141 110 146 107 178 65 70 37 158 86 30 160 93 177 121 68 118 135 64 145 132 97 105 26 207 128 61 125 41 114 204 109 46 169 108 7 73 123 38 138 57 87 151 140 80 130 175 79 101 182 139 143 202 35 185 103 206 33 92 2 42 82 116 192 187 223 9 72 104 173 15 111 127 147 137 136 191 29 129 184 53 67 172 142 149 48 217 219 112 99 159 21 199 174 81 56 77 71 13 126 83 220 214 31 180 16 59 153 193 10 84 102 166 222 88 131 60 183 24 6 113 119 58 188 196 201 28 36 171 155 62 106 85 176 43 66 213 212 221 12 152 179 203 17 205 200 163 49 20 189 194 89 45 154 224 50 115 11 164 32 4 210 208 47 44 8 91 76 5 124 162 23 27 3 197 181 25 > 20 1 -0.23 11 0.23 12 -0.14 13 0.23 15 -0.15 16 -0.15 18 -0.15 19 -0.15 2 -0.23 20 -0.14 22 0.2 23 0.66 3 -0.65 38 0.15 39 0.15 4 -0.57 42 0.15 43 0.15 49 0.5 6 0.14 > 8.2 > 8 1 1 hydrophobe 1 2 hydrophobe 1 21 hydrophobe 1 3 acceptor 1 4 acceptor 3 3 4 23 anion 6 12 15 16 18 19 20 rings 6 5 6 7 8 9 10 rings > 23 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 0431730100000001 > 50.2049 > 40.654 > 10 15 18186240619858613985 10299344 5 11097859574887223964 106641 1 18186806907064856539 10693767 8 13182479728887828140 10835480 77 18342740714813844919 11315181 36 18202566185935640577 12166972 35 11239995667982819978 12236239 1 17748827436397968118 125118 31 18261114079970595396 12596602 18 18259987101884121258 12616971 3 16226056616606933767 12838862 33 18187070738511431917 13668630 136 8502386537828415392 13673619 4 11314309446811309071 14251757 52 18408881837025797168 14251764 18 17530967990841641039 14729087 3 18334856100416053301 15048467 5 18341894108620516778 15183329 4 14836410224527932250 15461852 350 18059571425862377927 17093844 174 18113337527222466211 17980427 23 18335700606692004462 18335252 114 17418095434586347256 2026 5 9222691989921753744 20281389 69 18260546688830656933 20554085 129 18129928018776267026 21033648 29 18269540771228831128 21130935 74 17967532393901667482 21150785 3 14620793807961301696 21315763 178 17603581937051314387 21521239 73 12895080617701505420 21792961 116 17275116011898872230 221357 26 16487253244499852272 22224240 67 18113335297986986675 23081809 10 15195297386464851318 23559900 14 17775279508260022475 23576562 1 16557612218308003472 26918003 58 15213023751745617455 300161 21 18259985959718283883 33532 11 8790886280700589005 34797466 226 10303802190820292914 4073 2 18261115187750508346 4340502 62 16153427233799327146 465052 167 12468631738844620298 504579 68 14979955878528954941 5104073 3 15502951851255180080 59755656 215 10519991465160295660 6328613 192 18341053003363124904 636775 72 18410291402670238501 636775 8 12247671712804904413 7495541 125 12540698145902680310 > 473.48 21.69 1.93 1.2 1.11 0.17 -0.19 -13.51 -0.24 -1.66 -0.27 -0.36 -0.01 1.15 > 936.643 > 286.3 > 2 5 10 $$$$