61042913 -OEChem-04202401553D 40 41 0 1 0 0 0 0 0999 V2000 4.8088 -0.2123 1.2404 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2602 -0.6024 -1.8470 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9791 0.4849 -0.6758 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9167 -1.4394 0.2175 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2993 0.7293 -0.1105 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2975 -0.3003 -0.6708 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7010 2.1690 -0.4313 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3452 -0.6628 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6929 -0.1556 -0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0150 -0.8775 -0.6746 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9250 0.0285 -0.6957 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2779 -1.7737 -0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2195 -0.6308 0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8579 0.0885 0.3669 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1293 -0.0629 1.5238 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8498 -0.5016 1.3493 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4640 0.3019 -0.8962 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7248 0.5603 1.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3388 1.3637 -0.6666 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9692 1.4929 0.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2610 0.6522 0.9846 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3477 -0.2169 -1.7646 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9829 -1.3259 -0.4486 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3868 1.3030 -0.5301 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9641 2.8813 -0.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6630 2.4246 0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7880 2.3300 -1.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9018 -1.5923 -0.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2313 -0.4927 1.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1276 0.1098 -1.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5679 -2.6471 0.4592 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3165 -2.0786 -1.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6222 -1.6284 1.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9273 0.2253 0.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3876 -0.0858 2.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6662 -1.2207 2.1432 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9825 0.2124 -1.8661 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2153 0.6612 2.5427 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5296 2.0896 -1.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6504 2.3198 0.7497 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 15 1 0 0 0 0 2 10 2 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 24 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 4 33 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 21 1 0 0 0 0 6 9 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 25 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 11 2 0 0 0 0 11 14 1 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 15 2 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 16 18 1 0 0 0 0 16 36 1 0 0 0 0 17 19 2 0 0 0 0 17 37 1 0 0 0 0 18 20 2 0 0 0 0 18 38 1 0 0 0 0 19 20 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 M END > 61042913 > 1 > 1 168 231 118 134 65 66 159 93 99 128 5 218 189 12 104 160 81 208 2 194 95 154 57 45 172 144 130 234 24 87 163 61 138 161 85 59 165 182 88 62 36 173 26 9 110 213 7 111 206 181 236 121 11 63 227 4 216 64 114 107 217 112 101 8 211 25 146 188 220 230 54 29 204 235 42 72 152 203 124 14 150 223 147 79 169 77 184 113 115 18 39 166 47 76 229 155 106 148 157 92 32 149 145 180 48 178 214 19 98 51 140 84 212 141 68 78 71 151 139 55 70 105 27 207 33 193 60 35 137 41 174 226 199 67 44 191 233 200 40 186 23 221 126 185 175 143 89 86 135 225 73 6 195 209 75 219 102 201 20 34 215 192 74 46 190 108 131 43 183 3 30 31 22 50 10 156 91 132 136 94 142 38 56 228 83 158 164 232 116 167 198 21 162 80 37 170 58 13 117 133 202 224 125 52 109 119 127 97 49 82 15 153 179 53 120 187 103 69 210 196 16 100 17 129 197 28 90 177 122 123 171 222 96 176 205 > 29 1 -0.28 10 0.57 11 -0.15 12 0.44 13 -0.14 14 -0.15 15 -0.01 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 24 0.36 3 -0.9 30 0.15 33 0.37 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.73 40 0.15 5 0.27 6 0.18 8 0.33 9 -0.04 > 8 > 7 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 1 4 donor 5 1 9 11 14 15 rings 6 13 16 17 18 19 20 rings > 20 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 03A370E100000001 > 24.3866 > 35.521 > 10066227 112 18343020029981727000 10087517 78 16486980557432586897 10299344 5 16660366978533485778 11089746 13 16272206397106290538 11315181 36 16805606988864397959 11405975 8 18261956370106256458 117890 112 16845573123699662882 12616971 3 18187650244729965605 13288520 33 11314311655289226879 13533116 47 16916793921007409446 13668630 136 12468363457527726577 14123256 10 10015863176147882073 1420 363 11458425730208754974 14251718 22 10953455228544333794 14251758 9 18413668023947078640 14251764 18 18260551155754854863 14251764 30 15285359530704654461 14350574 20 13334736838651987638 14528608 73 10663820789076742010 15142383 8 17967808323885233172 15183329 4 18333166172049291724 15348495 7 18114466772212695256 15352257 5 14706926228971787984 15461852 350 16773793744452501725 15716309 27 14634873045917772819 16079462 125 17489863834841825298 17093844 174 18409724088675739787 17780758 139 16370729227862172025 19489759 90 17346599685961730203 20281389 69 18335985350001942645 21054139 6 9655574106520837936 21150785 3 15554439704640979263 21315763 191 16370448860158965602 21521721 280 16588311622674769752 21623969 137 16153708700370791202 220451 1 17531247279590554610 22950370 63 15864073182291167270 2303208 19 13767921317308650074 23035841 295 13406794423788699001 23081809 10 18113617936688896774 23198884 109 16200149872815906269 23402539 116 15626224610967861673 23522609 53 17387155167999389300 2767999 5 17275105024444023505 2838139 119 17632857521273991457 3009799 131 16773796982926187177 328310 630 15339124584261912059 33382 64 16009021762280403008 351380 3 13045945724439018809 4325135 7 10879993562131002033 445580 167 7997675516238863130 5104073 3 18263083386641318944 5207 217 10592040263199555548 5283173 99 14620798180301326035 5385378 56 18270409269825677347 7062679 117 9799692606169018165 7226269 152 18343585131407523113 > 389.89 19.41 1.49 1.33 9.47 0.35 0.22 3.66 6.34 -1.41 -0.14 -0.4 -0.03 -0.31 > 806.921 > 223.7 > 2 5 10 $$$$