10831530 -OEChem-03282422033D 51 54 0 0 0 0 0 0 0999 V2000 -3.8318 -0.1838 -1.9804 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7354 -0.5242 -0.5017 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 -0.7196 -0.6555 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0046 0.2705 0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7069 -1.0413 0.6801 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0053 1.4184 0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5901 -0.8899 1.9158 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8874 1.5641 1.4085 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5871 0.2542 1.7585 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2235 0.1027 -0.9469 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7659 0.2884 -0.9038 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1098 1.4581 -1.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3918 -0.1787 -0.6944 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2698 1.1691 -0.9698 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1486 -2.0672 -0.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4786 -1.0767 -0.4567 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6883 2.7850 -1.3968 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1205 -2.9013 -0.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2343 -2.3781 -0.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4059 -0.6855 0.7356 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7577 -0.0404 0.6479 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8494 -0.7856 0.2166 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9068 1.2967 0.9988 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1062 -0.1861 0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1636 1.8963 0.9173 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2634 1.1550 0.4853 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3098 0.5227 1.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9700 -1.8293 0.8675 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3228 -1.3873 -0.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6452 1.2536 -0.7053 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4742 2.3602 -0.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9591 -0.7056 2.7942 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1290 -1.8258 2.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6347 2.3473 1.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2732 1.8880 2.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1571 0.3769 2.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3082 0.0039 0.9706 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0913 1.8670 -1.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1740 -2.4114 -0.4015 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4887 2.7111 -2.1403 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1016 3.2318 -0.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9307 3.4687 -1.7939 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2718 -3.9561 0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0355 -3.0907 -0.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5412 -1.7444 0.9912 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8287 -0.2238 1.5489 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7383 -1.8301 -0.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0565 1.8841 1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9625 -0.7631 -0.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2858 2.9406 1.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2419 1.6219 0.4215 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 16 1 0 0 0 0 2 20 1 0 0 0 0 3 11 1 0 0 0 0 3 13 1 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 27 1 0 0 0 0 5 7 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 6 8 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 9 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 38 1 0 0 0 0 15 18 2 0 0 0 0 15 39 1 0 0 0 0 16 19 2 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 19 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 47 1 0 0 0 0 23 25 2 0 0 0 0 23 48 1 0 0 0 0 24 26 2 0 0 0 0 24 49 1 0 0 0 0 25 26 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 M END > 10831530 > 0.8 > 1 189 105 212 143 174 69 83 224 64 119 86 116 205 140 190 209 158 208 144 108 196 168 29 198 93 172 99 227 94 195 150 146 90 201 142 186 154 152 145 182 39 26 217 67 194 122 37 160 222 17 215 129 191 123 61 203 151 164 159 211 229 156 210 213 125 45 185 134 95 121 60 131 137 40 141 73 10 170 197 147 202 71 72 49 149 171 79 204 28 167 135 110 161 136 165 207 169 126 153 107 228 9 117 36 216 175 139 181 82 75 14 218 34 188 148 109 220 113 223 100 138 32 63 176 111 81 54 187 133 127 56 104 219 59 66 103 179 102 225 118 22 20 8 206 192 114 88 128 6 44 92 193 53 101 130 76 47 200 180 132 124 41 177 184 70 33 74 199 7 226 221 46 68 162 112 77 62 214 12 31 89 96 91 58 4 183 13 48 52 16 166 35 27 19 106 25 15 55 157 3 80 38 178 115 23 24 85 43 173 57 42 78 84 98 2 97 30 18 155 50 65 5 11 87 163 51 120 21 > 30 1 -0.57 10 0.59 11 -0.24 12 -0.18 13 -0.2 14 -0.15 15 -0.18 16 0.12 17 0.18 18 -0.15 19 -0.15 2 -0.36 20 0.42 21 -0.14 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 0.33 38 0.15 39 0.15 4 0.06 43 0.15 44 0.15 47 0.15 48 0.15 49 0.15 50 0.15 51 0.15 > 6.2 > 7 1 1 acceptor 1 2 acceptor 1 3 cation 5 3 11 12 13 14 rings 6 21 22 23 24 25 26 rings 6 3 13 15 16 18 19 rings 6 4 5 6 7 8 9 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 00A546AA00000001 > 63.7844 > 35.622 > 10 15 18408608054498595857 10493431 412 18413389843268384351 106641 1 18334861649265724203 10670039 82 13542470830557906643 10675989 125 16382227658093362645 10693767 8 7925633258996574793 11456790 92 18272366443973257360 1200032 147 14044925654525353515 12035758 1 18114476625353066443 12390115 104 18270683052526439036 12403259 415 18336542699591868846 12670543 26 10735881659625908739 12977781 61 13408727292401204154 13140716 1 18262522631447847111 13540713 4 17972880250717496775 13583140 156 16660906833994082679 14020679 6 17895194471415742032 14251752 14 12751521760649098316 14341114 176 18408037421371109564 14849402 71 18200032983221517201 14856354 85 16916780833756430637 15052358 14 11095885960157996345 15183329 4 12823301178166090778 15840311 113 17987531312257182169 16110190 28 18261115226489044508 2026 5 12396297071692420177 20567600 247 12973890338009455049 21033648 29 18266717174452119232 21236236 1 18270391823304686822 21637258 2 14490473118700656427 21756936 100 17917989499227954359 22122407 14 16988289775750051826 22224240 67 18410576184718422115 22393880 68 10015291374910344601 23576562 1 12606816156330487233 2747138 104 18041007240872908336 2838139 119 15841834430259205785 392239 28 17967813864076339057 4058900 60 15195298511798628367 4093350 32 16917072123382499374 5104073 3 18043523920125736136 5385378 56 18271524205108365642 5718773 13 11098117973965249752 59682541 35 18336271223357286051 5969126 39 10665218268034340234 59755656 520 18202561782914147958 7226269 152 17704356571567552633 9689198 14 17847068791591362608 > 518.35 18.3 2.42 1.5 15.26 0.35 -0.13 -6.38 -11 -0.12 0.37 -2.19 -0.38 0.93 > 1126.886 > 282.3 > 2 5 10 $$$$