22195998 -OEChem-04242421103D 55 57 0 0 0 0 0 0 0999 V2000 -2.7196 -1.0558 0.7757 S 0 0 0 0 0 0 0 0 0 0 0 0 6.4008 -0.1118 -1.5841 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2680 -0.4234 1.7855 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7043 3.0912 -0.8191 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1240 -3.5694 0.2835 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7740 2.6719 -1.7114 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1930 -2.5846 0.2071 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7351 0.5747 0.6836 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0264 1.0855 1.5555 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4222 1.2188 0.5583 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6659 -0.4072 0.4647 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4581 1.3760 1.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3027 0.2847 0.3565 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0951 2.0682 1.7725 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0339 -0.0873 0.7905 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7271 1.7463 1.4502 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3565 -0.8523 -0.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3631 0.6986 1.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6140 -2.1607 -0.6855 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5985 0.5455 0.2186 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8434 -2.2592 -2.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6788 0.9619 -0.4928 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7023 -0.9861 -2.5798 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6570 -0.0691 -0.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2630 -1.2205 0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9493 0.0798 -1.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7933 2.2821 -1.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9515 -2.4649 0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7520 4.4178 -1.3563 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7495 -4.8507 0.4168 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6392 -1.1468 1.2768 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8119 -0.9556 -0.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2281 2.1484 1.9979 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4829 0.7516 2.7856 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5626 -0.5067 0.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2853 0.9163 -0.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9108 2.6160 2.7046 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1206 2.8063 0.9593 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8243 0.6603 0.9349 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0676 -0.7653 1.6534 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7115 2.4509 0.6093 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5047 2.3047 2.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3599 2.1775 0.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6383 -2.9578 0.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0814 -3.1470 -2.6465 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7800 -0.5591 -3.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6102 0.7636 -0.7662 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7909 0.4730 -2.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4837 -0.8634 -1.4419 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8252 4.9285 -1.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8246 4.3804 -2.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5966 4.9670 -0.9300 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3492 -4.8832 1.3312 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3686 -5.0603 -0.4602 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9638 -5.6077 0.4831 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 25 1 0 0 0 0 2 17 1 0 0 0 0 2 23 1 0 0 0 0 3 18 2 0 0 0 0 4 27 1 0 0 0 0 4 29 1 0 0 0 0 5 28 1 0 0 0 0 5 30 1 0 0 0 0 6 27 2 0 0 0 0 7 28 2 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 15 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 16 1 0 0 0 0 10 18 1 0 0 0 0 10 20 1 0 0 0 0 10 43 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 18 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 19 2 0 0 0 0 19 21 1 0 0 0 0 19 44 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 21 45 1 0 0 0 0 22 24 1 0 0 0 0 22 27 1 0 0 0 0 23 46 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 28 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 M END > 22195998 > 1 > 1 174 82 207 24 19 196 218 183 264 267 132 261 172 111 255 156 88 33 217 107 237 37 136 254 131 144 70 186 243 162 234 143 89 94 251 233 80 173 149 214 178 90 72 102 98 212 147 256 42 103 244 247 177 87 229 206 210 47 230 135 50 71 203 164 73 124 122 239 106 48 52 127 209 158 199 130 227 185 228 133 85 268 238 195 64 83 194 180 31 120 56 246 40 148 263 3 99 171 182 213 22 231 215 259 170 175 104 116 192 235 169 260 208 187 240 68 119 77 219 160 91 153 34 75 241 242 189 202 32 201 63 266 236 54 110 109 151 232 142 28 138 67 25 78 84 161 118 123 125 258 248 100 39 53 197 257 126 216 69 181 44 5 150 93 226 188 113 30 6 86 262 159 92 112 76 117 184 134 51 252 115 35 146 204 74 253 58 221 17 193 81 265 66 97 45 79 190 155 250 108 59 57 26 205 8 249 220 10 191 176 60 225 46 179 154 245 152 55 18 114 200 16 141 21 211 62 167 222 105 168 38 61 36 29 145 166 129 198 23 15 139 121 128 13 137 4 95 223 12 49 101 140 163 224 2 20 157 165 9 11 7 96 43 65 41 27 14 > 34 1 -0.08 10 -0.49 11 0.27 12 0.27 13 0.27 14 0.27 15 0.45 16 0.33 17 -0.04 18 0.57 19 -0.15 2 -0.28 20 0.1 21 -0.15 22 -0.09 23 -0.01 24 -0.18 25 -0.05 26 0.18 27 0.81 28 0.81 29 0.28 3 -0.57 30 0.28 4 -0.43 43 0.37 44 0.15 45 0.15 46 0.15 5 -0.43 6 -0.57 7 -0.57 8 -0.81 9 -0.81 > 11.2 > 10 1 10 donor 1 2 acceptor 1 3 acceptor 1 6 acceptor 1 7 acceptor 1 8 cation 1 9 cation 5 1 20 22 24 25 rings 5 2 17 19 21 23 rings 6 8 9 11 12 13 14 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 0152AF1E00000001 > 69.9128 > 50.749 > 10319688 67 10807939271561033517 10883706 89 9294468048931732284 11056379 131 18334005099875173377 11315621 246 18333726918790154253 117089 54 17976828914949314811 11796584 16 18339070511299928386 12342043 65 18201718513071301393 13383668 40 18059584516943691159 13690498 29 18335425672718479903 13782708 43 18201437012488485670 14444916 359 18411707548235245459 14556957 393 15864337052202473263 15064981 194 18187931634467778861 15183329 4 17095527258479527966 15230672 131 18264485074957179627 15530120 55 17896060835519246966 15950262 2 13047034206929369487 21033650 10 18041565741124426528 21599406 157 18337401465665878182 21682296 61 17846781823214394847 22061861 79 18060414712283381968 22122407 14 13840537411355094101 22393880 68 18410003317516521178 2303208 19 18272652355144801146 23081809 10 17022617555588291448 23559900 14 18341039804833451625 24771750 20 17686888425001434925 249057 25 16588292866278561288 25122255 55 18201444700717471794 255183 451 17975412727187605711 2748736 6 12396300409055581158 2838139 119 15719392807322400716 312425 54 11887958727156505932 3610482 184 17458632155309758904 3663271 9 12319445577197948374 4258327 124 14562535085215726139 44880168 125 17916862543039225511 44880568 143 18408324359430871516 46194498 28 18340199800000037160 58902169 19 17168427074087375166 6608658 132 17313941892461854876 > 571.08 20.29 4.49 1.98 23.91 1.7 0.52 13.92 10.12 -8.59 0.91 2.8 -0.68 5.88 > 1196.066 > 325.6 > 2 5 10 $$$$