66622457 -OEChem-05062404533D 47 49 0 0 0 0 0 0 0999 V2000 -7.2205 -1.3680 -1.0547 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.2542 0.8715 0.1665 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0760 -2.1168 0.6508 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7914 -0.0150 0.0958 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1568 0.1037 -0.1037 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1238 2.7005 -0.7788 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1747 -1.1671 -0.5254 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6958 -1.1495 -0.3334 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0705 -1.1172 0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0968 -0.2920 -1.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1052 -1.9908 0.6096 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1574 0.2065 0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4798 -0.2759 -0.9165 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2778 -1.9746 0.7895 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5126 -1.1006 0.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5337 0.4207 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0200 -0.7084 -0.4906 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6717 1.3446 0.7346 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0055 1.6910 -0.3314 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3968 -0.4855 -0.4728 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0484 1.5677 0.7523 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9110 0.6526 0.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4220 -0.5605 0.4392 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3657 1.9801 -0.2219 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7822 -0.2714 0.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2540 0.9988 0.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7101 2.0556 0.8195 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3895 -1.1856 -1.6018 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5844 -2.0931 -0.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1992 0.6745 0.5468 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3517 0.3616 -1.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7101 -2.6618 1.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0566 0.3795 -1.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7165 -2.6344 1.5336 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6645 -1.6058 -0.9876 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0100 2.0653 1.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5760 0.8817 -0.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3796 2.4715 1.2521 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1434 -1.5683 0.7089 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7473 2.9657 -0.4761 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4754 -1.0349 0.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3131 1.2237 0.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4951 3.6120 -1.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1367 2.5317 -0.8985 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4694 2.0441 1.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3415 2.9581 0.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8020 2.0692 0.7383 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 22 1 0 0 0 0 2 27 1 0 0 0 0 3 15 2 0 0 0 0 4 7 1 0 0 0 0 4 12 1 0 0 0 0 4 30 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 37 1 0 0 0 0 6 19 1 0 0 0 0 6 43 1 0 0 0 0 6 44 1 0 0 0 0 7 8 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 13 1 0 0 0 0 10 31 1 0 0 0 0 11 14 2 0 0 0 0 11 32 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 16 19 1 0 0 0 0 16 23 2 0 0 0 0 17 20 1 0 0 0 0 17 35 1 0 0 0 0 18 21 2 0 0 0 0 18 36 1 0 0 0 0 19 24 2 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 21 38 1 0 0 0 0 23 25 1 0 0 0 0 23 39 1 0 0 0 0 24 26 1 0 0 0 0 24 40 1 0 0 0 0 25 26 2 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 M END > 66622457 > 0.8 > 1 124 144 116 132 160 100 211 57 134 95 141 155 64 41 181 186 89 79 188 131 198 182 114 195 152 77 162 8 98 94 14 187 58 36 218 65 110 140 125 178 176 126 78 145 193 171 51 72 111 23 105 200 190 149 148 19 172 138 170 46 212 9 161 93 35 216 32 74 150 90 196 175 73 158 86 192 146 215 156 40 81 210 62 135 16 209 208 6 157 12 113 119 5 17 143 217 197 3 56 185 205 13 183 24 115 206 107 47 167 33 202 201 133 68 180 97 11 80 204 117 48 49 99 153 55 61 10 103 173 92 166 164 137 30 136 118 159 85 129 127 66 109 203 122 27 43 50 184 123 69 189 177 63 104 75 71 88 45 31 53 214 120 84 34 128 163 22 121 207 130 139 2 29 91 59 82 169 165 213 147 4 7 44 67 52 101 20 219 38 60 108 26 154 37 54 83 112 168 106 142 70 179 87 191 28 21 199 76 25 194 151 18 39 102 42 96 174 15 > 42 1 -0.19 10 -0.15 11 -0.15 12 0.1 13 -0.15 14 -0.15 15 0.54 16 0.12 17 -0.15 18 -0.15 19 0.1 2 -0.36 20 0.19 21 -0.15 22 0.08 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.28 3 -0.57 30 0.4 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.37 38 0.15 39 0.15 4 -0.87 40 0.15 41 0.15 42 0.15 43 0.4 44 0.4 5 -0.55 6 -0.9 7 0.51 8 -0.14 9 0.09 > 7 > 10 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 donor 1 6 cation 1 6 donor 6 12 17 18 20 21 22 rings 6 16 19 23 24 25 26 rings 6 8 9 10 11 13 14 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 03F893F900000001 > 110.2821 > 50.749 > 10 15 17676207969941899539 10411042 1 17903351504314523210 106641 1 18113622296439255243 10670039 82 15841559548089020987 10693767 8 11095891436695519036 11315181 36 18410853266671426775 11456790 92 18260542325982849792 11524674 6 14923946764726011105 11578821 258 18339079273467118393 11991303 11 15984813878558196909 12236239 1 18411697661062287327 12539765 74 18273503359696488046 12925494 130 18119248604755115464 13248334 5 18123754153734129742 13540713 5 16300660774391424406 14251764 18 18410008853523494158 14394314 77 18409169883941118221 14849402 71 18409449227859611109 15183329 4 16343708733472008266 15301273 46 15574706981111889154 15419008 145 18115858626002884104 15461852 350 17989204884755205255 15690457 1 7853572400761778960 15706992 2 18410586092743581352 1577012 14 18342171146885870511 15840311 113 18335707122141502676 16120349 18 18334572451500010717 16989713 51 16844715573961834103 1768 124 10881392132790976416 1818759 1 10665230328202020833 19301679 30 12685631314984567018 2026 5 8862673390525445505 20281389 69 18186799171475308836 20505436 4 18342733001544172943 20812841 46 18041277682759020258 21150785 3 16056881355695497854 21267235 1 10303809891606743567 21585482 111 18262236595375059325 21591340 7 18409165537153776109 21792961 116 15698006231887953902 22224240 67 17748825219757110778 22956985 138 12325890862994899336 23576562 1 15338251564035732289 24771293 8 18260548943567071197 249057 3 15338831001751086180 2838139 119 18130785693838411236 306946 40 17095512965329846029 3178227 256 16153712020375066670 33532 11 9367348128183411764 335352 9 18334859433853987566 3711267 37 17989497320314746265 397830 11 15864649391030410952 4073 2 18335143110994497435 4325135 7 18343301457370561721 4339292 15 14346085261449320857 5104073 3 17750227184004861554 54039377 194 9367344842754931241 5758199 1 18333732407663659771 5911458 16 18342461434608081921 5937810 71 16630536090259323753 59682541 35 17676493852135343865 9953998 17 17530970194260065163 > 521.69 28.8 2.24 0.91 11.35 0.53 0.05 17.48 -2.96 -1 -0.2 0.32 -0.04 -2.39 > 1130.119 > 285.6 > 2 5 10 $$$$