67972139 -OEChem-03292405023D 46 48 0 1 0 0 0 0 0999 V2000 -5.3201 2.5147 -0.6833 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6839 -1.8833 -0.4558 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7102 0.1043 0.1956 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2524 -0.7601 1.0190 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7749 -1.0354 0.2743 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0621 -0.3334 -0.0766 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7508 0.5547 -1.1350 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8652 -0.3523 1.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2327 0.1668 -1.2619 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5040 1.4956 0.5786 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9307 0.1450 0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7195 -0.0469 0.2571 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5284 1.6071 1.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6728 0.6684 1.6059 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6119 -0.7301 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0772 0.4588 -2.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1085 -0.7328 0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4964 0.5850 -0.1738 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0659 -1.7468 0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8416 0.8889 -0.3835 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4111 -1.4429 -0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7989 -0.1252 -0.3507 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0300 -1.3616 -0.4611 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7245 1.6080 -0.8309 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8588 0.6192 1.7392 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4005 -1.0554 1.9347 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7481 0.8751 -1.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3205 -0.8220 -1.7318 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4387 1.9889 0.8576 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1041 2.0209 -0.2972 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9665 -0.1881 -0.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9752 1.1547 0.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8557 0.6607 -0.5706 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1889 2.6453 1.8351 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0501 1.3700 2.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6145 -0.0783 2.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5916 1.2322 1.8013 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2651 -1.7033 0.6303 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0690 -0.5733 -2.8735 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6060 1.0742 -3.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0419 0.8114 -2.4662 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5396 -1.9894 0.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7859 1.4046 -0.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7777 -2.7782 0.2884 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1565 -2.2324 -0.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8507 0.0967 -0.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 15 2 0 0 0 0 3 6 1 0 0 0 0 3 10 1 0 0 0 0 3 15 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 4 38 1 0 0 0 0 5 12 1 0 0 0 0 5 17 1 0 0 0 0 5 42 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 23 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 13 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 43 1 0 0 0 0 19 21 2 0 0 0 0 19 44 1 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 M END > 67972139 > 0.8 > 1 124 177 139 148 167 13 93 99 126 129 77 52 101 87 94 92 194 30 39 214 66 222 21 147 70 174 53 106 213 49 146 128 192 169 121 64 180 28 96 172 132 176 117 138 178 224 149 142 186 127 95 217 38 40 27 143 116 98 119 48 153 37 158 83 72 114 208 44 144 24 161 179 160 225 35 33 133 207 211 156 60 145 80 201 183 185 118 202 79 47 136 131 51 206 215 191 16 157 108 2 26 135 34 89 112 97 187 68 59 181 11 150 189 85 25 195 165 190 212 120 90 36 170 19 75 45 175 54 65 199 123 163 154 134 219 196 46 6 113 200 111 220 122 168 226 197 209 188 205 3 14 223 20 152 73 31 9 5 227 107 171 103 15 67 23 63 109 7 141 173 12 71 218 166 76 82 140 198 159 43 110 74 100 84 22 91 41 155 81 56 164 204 184 17 102 203 182 55 10 8 193 58 32 57 130 162 151 4 18 61 78 216 88 50 115 221 125 86 29 105 69 137 210 42 104 62 > 23 1 -0.18 10 0.3 11 0.27 12 0.43 15 0.57 17 0.1 18 -0.15 19 -0.15 2 -0.57 20 0.18 21 -0.15 22 -0.15 3 -0.66 38 0.36 4 -0.9 42 0.4 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.87 6 0.3 8 0.27 > 5.2 > 8 1 2 acceptor 1 4 cation 1 4 donor 1 5 cation 1 5 donor 6 17 18 19 20 21 22 rings 6 3 10 12 13 14 15 rings 6 4 6 7 8 9 11 rings > 22 > 0 > 3 > 0 > 0 > 0 > 1 > 4 > 040D2C2B00000001 > 53.3553 > 40.596 > 10595046 47 17895196644389754591 11089746 13 15430032188429391663 11646440 116 17417819477798496251 11796584 16 18334577958033732314 12107183 9 17246373505688935801 12166972 35 18408046217179340812 12236239 1 18187363229810003746 12403259 415 18272081730085108017 12516196 113 16415479363190357971 13167372 99 17676767582880156340 13533116 47 17676480619657707298 13544653 18 15769782350843214897 13685833 64 16343706556097727375 13782708 43 18058168513492607775 13862211 1 17989204858616174782 14251752 14 18334856082682159584 14386348 63 17561086912085803734 14787075 74 12247677175591276454 14840074 17 15554447409622988876 14848160 23 17489588961071677358 15183329 4 18040435481751483444 15788980 27 18113338617479644467 1601671 61 18411698759798130117 17844677 252 18410857706892365249 1813 80 15482408515772337033 18222031 100 17346601885095599840 19141452 34 15913044356471540079 19489759 90 18410573989879123635 200 152 16056883515789572473 20645477 70 17275102872902875849 21033648 29 16056587725708314643 21033650 10 18118710749815433508 21279426 13 18199470973976138063 21503847 285 16008746922347832076 21709351 56 18271515477417757149 22079108 93 12463278195064465734 221357 26 18131066052840913297 22224240 67 15267051563561234058 22393880 68 18202274827869981487 23198884 109 17748828527335082913 23402539 116 17967529064958412909 23536379 177 17894346670430331122 23559900 14 17917424367061622193 23569914 152 15833686800074451661 23569943 247 15503758721065169392 2838139 119 17095530607910941540 3004659 81 18261673684576951146 3009799 131 17775000176345716480 314173 85 17132122346140040817 34797466 226 18130516321894762413 4072396 5 18271796887822551010 474 4 16009038335857708181 5104073 3 15141533583534602168 5283173 99 18130505232342471553 542803 24 17676487250596568683 59755656 215 18202007586542029990 59755656 520 15719396131463648857 633830 44 16443065006340940377 7495541 125 18262237827982167281 7808743 9 18042117662393304285 8272917 22 17458625575931688066 > 433.81 14.63 1.74 1.48 2.77 0.39 0.28 0.35 3.3 2.63 0 -1.86 0.5 0.03 > 899.317 > 246.8 > 2 5 10 $$$$