4797684 -OEChem-04192403503D 46 48 0 0 0 0 0 0 0999 V2000 -3.6328 -1.4998 1.5731 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1261 1.1713 2.1731 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5663 3.0070 0.1328 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8367 -3.2176 0.9162 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3581 -2.6937 -1.2853 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1997 -1.1874 -0.5556 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7674 -2.4446 -1.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9798 -0.9980 -0.7589 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9270 -3.2777 -0.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9543 -0.5791 0.5677 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5032 -3.0630 -0.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9135 -2.4359 -0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1999 -0.0834 -1.7841 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1511 0.7679 0.8722 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3723 1.6891 -0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3967 1.2635 -1.4798 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0936 -0.6032 0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6400 0.7137 -0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5916 -2.7820 1.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5665 1.2969 -1.2737 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2408 1.4041 1.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0941 2.5707 -1.4861 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7684 2.6778 0.8314 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6950 3.2610 -0.4336 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3653 1.1595 2.8792 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7858 3.8830 -0.9712 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2918 -2.7223 -2.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1495 -3.0876 -0.2849 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0005 -3.0953 -1.8225 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1568 -4.3409 -0.6008 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9913 -2.5730 -2.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7866 -1.2918 1.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2189 -0.4044 -2.8222 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5623 1.9218 -2.3256 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5295 -3.6950 1.6866 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1055 0.7775 -2.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3066 1.0202 2.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0373 3.0249 -2.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2310 3.2189 1.6518 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1045 4.2533 -0.5985 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1829 1.5143 3.8972 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7680 0.1430 2.9295 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0884 1.8272 2.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9146 3.9234 -1.6338 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7071 3.6325 -1.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9206 4.8897 -0.5618 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 19 1 0 0 0 0 2 14 1 0 0 0 0 2 25 1 0 0 0 0 3 15 1 0 0 0 0 3 26 1 0 0 0 0 4 11 2 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 31 1 0 0 0 0 6 12 1 0 0 0 0 6 17 2 0 0 0 0 7 8 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 10 2 0 0 0 0 8 13 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 14 1 0 0 0 0 10 32 1 0 0 0 0 12 19 2 0 0 0 0 13 16 2 0 0 0 0 13 33 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 34 1 0 0 0 0 17 18 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 35 1 0 0 0 0 20 22 1 0 0 0 0 20 36 1 0 0 0 0 21 23 2 0 0 0 0 21 37 1 0 0 0 0 22 24 2 0 0 0 0 22 38 1 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 M END > 4797684 > 1 > 90 104 122 48 239 223 69 179 52 8 4 29 161 153 184 97 230 141 207 166 11 195 22 158 107 152 124 117 241 137 73 66 229 86 35 206 238 188 96 205 150 187 59 215 42 171 54 95 16 123 3 193 212 24 204 224 2 170 46 159 178 23 208 136 114 118 180 200 138 134 183 113 155 197 77 214 131 105 37 240 146 132 98 222 30 154 202 101 216 199 60 65 21 1 220 225 94 164 169 44 226 121 92 127 145 63 20 41 19 234 186 17 109 89 110 55 28 82 147 25 83 162 57 93 27 227 160 140 26 157 168 84 6 129 106 76 128 62 172 75 130 194 209 78 135 51 142 68 50 192 149 39 5 139 151 181 71 58 119 99 80 211 49 102 177 87 56 14 61 32 165 15 72 64 163 74 175 31 237 91 148 196 40 103 218 174 126 182 176 116 185 133 81 108 210 203 144 79 100 43 34 38 45 18 235 120 228 70 198 143 236 10 36 201 189 13 156 231 190 111 232 53 191 167 67 173 112 85 233 12 33 219 217 115 7 88 47 213 221 125 9 > 36 1 -0.08 10 -0.15 11 0.57 12 0.05 13 -0.15 14 0.08 15 0.08 16 -0.15 17 0.33 18 0.05 19 -0.11 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.28 26 0.28 3 -0.36 31 0.37 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 5 -0.73 6 -0.57 7 0.44 8 -0.14 9 0.24 > 8 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 5 1 6 12 17 19 rings 6 18 20 21 22 23 24 rings 6 8 10 13 14 15 16 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 004934F40000005A > 77.9207 > 40.602 > 10439779 11 17980189786612313370 10670039 82 17980490271583657572 10764073 3 11165166339029876463 10842077 115 18341035389596742281 10928967 22 9006771042439462629 11059048 146 18269856275200402581 11595378 159 17897440829236960618 12100795 323 18335701663027449717 12633257 1 17313375695480871831 12769317 202 17976824181920799231 12788726 201 17977093892517758351 12925494 130 17760931741287640209 12978246 48 18337951319552175249 13965767 371 17894625937936244422 14251764 38 18410008849270919767 14347329 18 18336839666489385100 14468879 13 18334864922120669515 14674994 50 13390246537926250492 14848178 96 18339925900970577077 14918310 93 13892548958793748151 14950920 106 15936411113477505185 150020 26 16664289851074182779 151778 21 18337400335472527605 15274700 34 17676769873163342077 15322535 138 18267861864197394548 15961568 22 16686529067347689136 16992727 255 18117868593450681676 17093844 170 18339358535848927468 1768 85 18266476317102238417 17868525 174 18118688703849023378 17921350 177 18042109990953602060 17974551 9 15361594031930109964 20567600 299 17622153573455276413 21049683 118 17096653094157118697 21315764 21 18270125586844841291 21458453 9 17972915586072889369 21475661 188 18337392630301257047 21860390 5 17840870664057152351 21864079 5 18337956812926025710 22956985 138 8492049079427748455 23559900 14 18341055094969499812 3187 122 17969514886517822651 325973 47 18265903449457849093 3298306 158 18337105641087750077 4371632 12 17845633924970398521 469060 322 17546460332261963810 508706 21 18340206396404775751 5252454 2 17915477179403764466 54672768 99 18411703153771246108 550186 83 17459191781264682308 6475588 51 17039518457873340444 7808743 9 17908713078759380462 > 511.35 11.28 5.25 1.95 3.71 0.02 0.98 -10.92 1.54 0.79 -0.93 -1.79 -0.53 1.72 > 1083.94 > 288.4 > 2 5 10 $$$$