46951524 -OEChem-04232406563D 48 51 0 0 0 0 0 0 0999 V2000 -3.3591 0.6446 2.3032 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6106 -2.5431 0.3579 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3186 0.8029 0.1411 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2624 -0.2890 -0.1500 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3540 2.0758 0.3049 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5287 -1.6892 -1.4750 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0829 -0.1920 -0.1868 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7724 0.9870 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0466 -0.4105 -0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5238 -0.1689 0.0816 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7411 -1.4483 -0.4505 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2152 1.0884 -0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2506 0.4520 -0.9341 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9087 0.8664 0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9940 2.1000 0.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1667 -0.5759 1.2506 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3629 -3.5460 -0.1859 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6203 0.6662 -0.7809 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9626 0.9104 1.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8586 1.3642 -1.2352 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8284 -2.6483 1.5681 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5842 0.8964 -2.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9197 -2.9951 -1.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5366 -0.3617 1.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2633 0.2593 0.3882 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3533 1.0083 1.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2494 1.4620 -1.2775 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9969 1.2840 -0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8316 -0.8462 -1.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7284 -1.1629 0.6729 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8004 1.6736 0.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4328 3.0791 0.4234 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6147 -1.0589 2.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4365 -4.5292 0.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2018 1.1488 -1.5619 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2914 1.5053 -2.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1137 -3.5578 2.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0301 -1.7799 2.2002 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2283 -2.6974 1.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1212 0.0501 -2.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8300 1.6625 -1.9917 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3034 1.3374 -2.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5822 -3.4722 -2.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0373 -0.6779 2.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3298 0.4262 0.5078 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9351 0.8695 1.9996 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7505 1.6764 -2.2169 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0798 1.3600 -0.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 11 1 0 0 0 0 2 17 1 0 0 0 0 2 21 1 0 0 0 0 3 9 1 0 0 0 0 3 14 1 0 0 0 0 3 31 1 0 0 0 0 4 7 2 0 0 0 0 4 14 1 0 0 0 0 5 14 2 0 0 0 0 5 15 1 0 0 0 0 6 11 2 0 0 0 0 6 23 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 15 2 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 13 1 0 0 0 0 10 16 2 0 0 0 0 12 19 1 0 0 0 0 12 20 2 0 0 0 0 13 18 2 0 0 0 0 13 22 1 0 0 0 0 15 32 1 0 0 0 0 16 24 1 0 0 0 0 16 33 1 0 0 0 0 17 23 2 0 0 0 0 17 34 1 0 0 0 0 18 25 1 0 0 0 0 18 35 1 0 0 0 0 19 26 2 0 0 0 0 20 27 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 25 2 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 26 28 1 0 0 0 0 26 46 1 0 0 0 0 27 28 2 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 M END > 46951524 > 0.8 > 1 184 197 169 153 103 150 47 173 183 206 167 147 202 78 168 86 162 129 124 56 24 196 133 54 200 59 105 114 175 216 201 92 42 156 17 208 212 97 132 215 101 51 199 116 171 64 187 210 195 213 144 100 166 104 106 190 155 122 177 179 145 198 35 84 205 87 112 209 37 29 67 214 75 74 49 157 165 126 164 180 123 108 191 130 7 98 163 154 94 186 172 118 55 152 44 143 11 125 158 204 14 159 211 192 22 140 8 81 57 34 19 139 148 46 13 136 91 62 137 45 189 20 161 181 85 77 170 115 151 178 32 58 39 113 160 134 194 80 38 121 12 111 79 185 43 65 76 25 31 36 142 99 9 135 69 119 90 72 88 66 174 82 107 89 28 176 83 15 149 53 128 203 41 71 61 70 188 146 182 18 110 27 102 50 141 95 48 60 193 16 131 63 40 127 207 30 52 138 109 26 120 10 96 73 117 33 93 21 3 23 2 68 6 5 4 > 38 1 -0.19 10 -0.14 11 0.13 13 -0.14 14 0.72 15 0.16 16 -0.15 17 -0.3 18 -0.15 19 0.19 2 0.05 20 -0.15 21 0.26 22 0.14 23 0.08 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.87 31 0.4 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.62 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.62 6 -0.57 7 0.36 9 0.51 > 5 > 8 1 3 donor 1 4 acceptor 3 2 6 11 cation 4 3 4 5 14 cation 5 2 6 11 17 23 rings 6 10 13 16 18 24 25 rings 6 12 19 20 26 27 28 rings 6 4 5 7 8 14 15 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 02CC6C6400000001 > 81.0337 > 40.597 > 10050765 1 18125154081138291881 10906281 52 18130520659912087844 1100329 8 18411980295131554801 11007060 377 18341324574456305521 11135926 11 17168133552102199234 11315181 36 17704069625219185864 11405975 8 18271242824251371784 11578080 2 16484989514026940315 12035758 1 18271545151447090403 12236239 1 17894911824219076172 12597179 24 18130792230578455798 12616971 3 17676488367704687004 12788726 201 18340204077534094472 13140716 1 18270961365932349296 13533116 47 17774161172402881334 13726171 33 17981637015067605524 13911987 19 18337659820781257045 13947920 75 18130777958570526347 14674994 50 15625081213359085663 14790565 3 18196658397673882393 14866123 147 18338233877441354451 15021287 119 17385443228115301885 15131766 46 16228045710877949068 15361156 5 17846495980762762260 1577012 14 18187082893585013708 15849732 13 17748828496948740789 19319366 153 18113893815218057330 20511986 3 18114449133488846508 21236236 1 18341047514157400679 21424621 283 17559689347387791369 23198884 109 17060058116393347552 23559900 14 18130215060484098328 23569914 2 15794790871666760437 23569943 247 17057823805813859694 23576562 1 18188489194031152125 25269216 80 18117865371983181262 283562 15 18128818534767296393 3178227 256 18336277773478142713 3383291 50 17917990624736525615 3759504 43 17967537869863039139 4015057 19 17274527827963262784 4073 2 16917343758383016796 497634 4 15285362816428631909 5080951 261 17986360413629391494 5104073 3 18271239547418061744 559249 180 18409443700278464078 59755656 520 18343863303986594157 6669772 16 18270402681309123983 7226269 152 18343580724533849769 > 544.05 16.47 2.82 1.56 23.95 3.08 0.01 -5.6 -0.38 -4.2 0.33 0.01 0.1 -1.35 > 1201.789 > 293.9 > 2 5 10 $$$$