49791323 -OEChem-05072414583D 37 39 0 1 0 0 0 0 0999 V2000 -5.8308 0.3258 2.0605 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.4751 -3.8040 -0.4933 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6859 2.2955 -1.7008 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5415 -2.4161 -0.1308 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4514 0.7220 -0.7462 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5313 2.4311 0.2761 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9238 1.1237 -1.3295 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6930 1.4531 -0.5873 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4032 1.2686 0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8552 0.1463 -0.6069 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7487 0.7588 0.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7733 2.3216 0.6881 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7524 -1.2234 -0.8501 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8069 0.6253 0.2935 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9976 -0.5986 -0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8010 1.6238 0.4701 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2987 -1.0913 0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6556 -0.2654 0.9507 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6011 -2.1141 -0.1926 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1021 1.1309 0.5687 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5527 -1.6350 0.7077 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3510 -0.2266 0.3664 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8952 -2.8522 -0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6517 0.6656 -2.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5658 -0.0716 -1.3633 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1831 3.0096 1.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0089 -1.5957 -1.5511 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8853 1.6913 0.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1932 -1.2954 -0.2574 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6347 2.6868 0.6265 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1003 2.8632 -2.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9213 1.8052 0.8016 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2149 -2.3296 1.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3848 -0.5418 0.4578 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9043 -3.9310 -0.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2809 -2.6999 0.9998 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5337 -2.3907 -0.7749 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 3 7 1 0 0 0 0 3 31 1 0 0 0 0 4 17 1 0 0 0 0 4 23 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 25 1 0 0 0 0 6 8 2 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 24 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 26 1 0 0 0 0 13 19 1 0 0 0 0 13 27 1 0 0 0 0 14 18 2 0 0 0 0 14 28 1 0 0 0 0 15 17 1 0 0 0 0 15 29 1 0 0 0 0 16 20 2 0 0 0 0 16 30 1 0 0 0 0 17 22 2 0 0 0 0 18 21 1 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 M END > 49791323 > 0.6 > 1 230 99 105 197 109 123 62 233 63 223 221 184 68 132 193 181 2 66 102 113 185 220 143 52 87 128 218 159 173 242 203 78 97 177 158 208 163 190 170 154 83 58 200 178 101 183 210 94 216 198 129 29 65 217 241 179 56 224 64 108 215 39 74 107 186 165 196 122 199 237 212 69 42 251 155 126 207 30 172 166 104 211 236 47 234 136 195 85 71 38 141 59 229 91 17 188 238 243 54 227 222 84 50 134 18 76 61 40 231 180 98 79 164 110 26 189 34 90 9 60 194 191 20 206 226 92 240 28 137 201 100 225 118 140 162 157 120 244 245 25 209 121 82 45 228 219 70 49 250 93 160 168 175 46 214 135 235 182 21 55 89 187 204 171 149 232 202 33 114 205 127 57 51 153 176 13 88 35 12 248 16 41 19 192 148 81 146 144 111 53 10 6 11 130 116 22 15 169 249 133 95 125 72 213 142 44 23 239 31 174 246 86 75 80 24 43 151 5 247 36 48 152 117 37 67 27 131 8 139 150 32 156 145 77 119 3 14 161 112 96 7 124 167 147 106 4 115 138 73 103 > 33 1 -0.18 10 -0.14 11 0.05 12 0.08 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.08 18 0.18 19 0.18 2 -0.18 20 -0.15 21 -0.15 22 -0.15 23 0.28 25 0.27 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.68 30 0.15 31 0.4 32 0.15 33 0.15 34 0.15 4 -0.36 5 0.03 6 -0.57 7 0.6 8 0.01 9 -0.2 > 4 > 8 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 donor 3 5 6 8 cation 5 5 6 8 9 12 rings 6 10 13 14 18 19 21 rings 6 11 15 16 17 20 22 rings > 23 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 02F7C15B00000001 > 57.3227 > 40.596 > 108634 29 18041281075609565754 10928967 22 18259979379369983762 11036077 4 18202568389116986147 11089746 13 10159706776673517608 11370993 144 18272934925185308441 11552529 35 17701249463519168239 11796584 16 18116698635405312192 12107183 9 18343033177060931737 12596602 18 17203050806419280122 12633257 1 18200886153337214969 12670546 177 12757151290058451577 12760667 363 18270956847631645335 12892183 10 17771062988937530345 13103583 49 18059305339362936129 13402501 40 18408887334420607034 13544653 18 18410006658837657444 13551218 46 18410577297056935811 13690498 29 18041283154140991756 13941219 33 18411985741339522481 14251764 30 17458920317983053795 14341114 176 18413110533192379228 14420673 8 18339651044470332851 14480069 147 17096649786141374666 14739800 52 10663816322305506190 14765038 42 18341907323760191898 14790565 3 17619349144854141960 14950920 106 17632297916704240803 15209289 33 18261674886877221571 15352361 1 18338230582525750271 15475509 84 17703800175829729816 15537594 2 18336557091605582950 16110190 28 18342179981058624302 16126227 98 17405418292925471944 16994733 274 14331984089084073272 17780758 139 18131350817066000521 1813 80 17676490578995971549 19141452 34 18411420644134522527 193927 3 17676493855950457733 20281475 54 18265332983337481525 21403212 168 18271251509249913113 221490 88 18411412883323843020 22393880 68 17823689781640073586 22950370 63 18411703218180009120 23379529 103 18341333289092901910 23559900 14 18267007394092682928 2838139 119 9583529710785204042 3117164 225 18201445787402259265 312425 54 18130788975008718754 316301 35 18336819806930321714 341906 21 12031781487687891752 3472631 163 8285110936925497707 3633792 109 18341885274495307367 3737641 26 18335139769604380090 5104073 3 18130785702370070850 54583773 228 18335146376757154542 56633871 153 18411426137451084811 5924683 9 17987796462105398839 6703917 75 17188694684896815680 8863177 126 18411981343641645038 9709674 26 18260828224348210458 9981440 41 15984281651360294011 > 455.37 14.25 3.42 1.21 7.08 2.64 -0.09 8.04 -4.98 0.17 0.49 -1.87 -0.45 0.16 > 974.044 > 255.1 > 2 5 10 $$$$