68744478 -OEChem-04252410193D 61 65 0 1 0 0 0 0 0999 V2000 6.9773 1.2178 -0.0998 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7668 -1.0585 -0.0523 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6595 -3.0953 -0.8941 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3658 -0.1687 0.5074 N 0 0 3 0 0 0 0 0 0 0 0 0 -6.5458 0.3611 0.9796 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6524 2.6590 -0.6749 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7555 0.9865 -0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0562 1.7133 -1.7274 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4156 3.0828 0.3437 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6887 0.5282 -1.1144 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1608 1.8987 0.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8749 2.0427 0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0847 2.0372 -0.9197 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7322 -0.4293 0.3683 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5151 -1.0656 1.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2865 1.4136 -0.2573 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6271 0.6305 0.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1929 -1.7573 0.3958 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4263 0.0262 -0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2719 2.2660 0.2194 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9657 0.3233 0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5538 -2.0410 0.2586 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5878 -0.4636 0.5161 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4166 -0.9765 0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4464 -0.8637 -0.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3724 1.6937 0.8247 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7263 -1.8419 0.6548 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6106 -2.2375 -0.4369 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1154 0.3353 -0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7522 -2.7268 0.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8955 -4.4899 -0.7024 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9798 3.5725 -1.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4703 1.5752 -0.7039 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6541 2.2851 -2.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8171 1.3467 -2.4229 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0315 3.6912 1.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1457 3.7285 -0.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1637 -0.0491 -1.9182 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0370 -0.1498 -0.6533 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4687 1.3729 1.6226 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9639 2.2776 1.6029 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1309 2.6443 0.8944 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6486 1.0441 0.3964 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8882 1.5230 -1.8660 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3192 3.0701 -1.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3668 -2.0119 0.7529 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9672 -1.2758 2.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5147 -0.6703 1.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3272 1.6720 0.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5128 -2.5966 0.5107 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1958 3.3440 0.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9131 -3.0637 0.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5468 -0.5209 -1.0912 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1745 2.3101 1.2172 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6119 -2.2494 1.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8149 0.5947 0.6271 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6140 0.4882 -1.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9511 -3.7818 0.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0386 -5.0239 -1.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7838 -4.8260 -1.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9398 -4.7476 0.3613 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 29 1 0 0 0 0 2 24 1 0 0 0 0 2 29 1 0 0 0 0 3 28 1 0 0 0 0 3 31 1 0 0 0 0 4 7 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 23 2 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 32 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 33 1 0 0 0 0 8 10 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 11 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 13 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 16 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 17 49 1 0 0 0 0 18 22 2 0 0 0 0 18 50 1 0 0 0 0 19 23 1 0 0 0 0 19 25 1 0 0 0 0 20 26 2 0 0 0 0 20 51 1 0 0 0 0 21 24 2 0 0 0 0 22 24 1 0 0 0 0 22 52 1 0 0 0 0 23 27 1 0 0 0 0 25 28 2 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 27 30 2 0 0 0 0 27 55 1 0 0 0 0 28 30 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 M END > 68744478 > 1 > 1 26 138 58 105 116 126 89 198 54 197 176 20 60 217 193 62 34 142 87 16 209 175 148 185 128 203 35 188 23 134 18 98 222 92 191 123 163 231 13 213 215 40 83 82 170 9 124 84 144 75 183 137 177 76 19 27 130 65 156 196 99 204 50 223 125 189 100 166 216 161 162 108 90 46 122 119 4 112 207 150 127 233 52 41 95 220 101 71 173 22 121 74 179 56 10 44 8 114 172 151 165 235 66 152 199 200 192 94 11 38 219 109 225 208 45 182 91 210 131 194 167 104 106 61 69 227 164 168 190 78 88 139 186 37 57 221 48 171 79 49 51 29 33 143 158 147 30 212 70 63 21 55 81 201 93 15 181 195 157 115 224 230 32 14 145 85 169 218 226 133 3 178 72 229 107 232 110 187 7 47 25 228 28 120 68 59 80 39 6 149 77 42 184 234 86 205 206 155 24 113 146 236 2 129 160 73 103 140 180 5 136 36 211 154 132 214 111 102 67 135 97 64 12 174 117 43 17 118 141 202 31 96 53 159 153 > 32 1 -0.36 13 0.14 14 0.1 15 0.37 16 -0.14 17 -0.15 18 -0.15 2 -0.36 20 -0.15 21 0.08 22 -0.15 23 0.31 24 0.08 25 -0.15 26 0.16 27 -0.15 28 0.08 29 0.56 3 -0.36 30 -0.15 31 0.28 4 -0.84 49 0.15 5 -0.62 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 58 0.15 7 0.37 > 7.8 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 acceptor 5 1 2 21 24 29 rings 6 14 17 18 21 22 24 rings 6 19 23 25 27 28 30 rings 6 5 16 19 20 23 26 rings 6 6 7 8 9 10 11 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0418F51E00000001 > 110.3197 > 50.936 > 10290309 65 18265327301180378855 10391435 84 18262226811233109344 10462674 296 17911788390839046518 10838868 160 18125431167682274056 10939801 23 18409731798553629134 11135609 149 14636251726710553906 11135926 11 18187918443931557134 11456790 92 17916883400074674769 11524674 6 17489864930095546055 117089 54 17826806021122428043 11756154 67 18336264665195893351 11828042 200 17325503588768095414 12104220 1 17917998239254378328 12107183 9 18411989048944862673 13690498 29 18040147401374164741 13751561 76 17560531599296626038 13914758 101 9727633904346506860 14279260 333 17894627028985279042 14394314 77 18335705996976628585 14420673 8 18410014317270553339 14856354 85 18202285796826559341 15183329 4 18408597063493247114 15274700 242 17822837702804570530 15276724 80 18188485779262781110 15297060 5 18059579036612998603 15320294 125 18260830388959480791 15352257 5 18411980248134301528 15361156 5 18041003972265931597 15439362 3 17399510127533987229 15537594 2 17967529039294085035 15728490 51 18408041823649278148 16110190 28 18410857668084243535 17492 89 18049160274744693107 17780758 139 18343585123303118841 18335252 98 18408606942634939304 18608769 82 18411694405761777208 19315958 150 18200319793142973877 208703 8 18190176974613383115 21795232 338 18059569252519001734 229767 44 18412546522493325535 23516275 137 18120675533965729731 23559900 14 18339632421455428697 2838139 119 9583512114193604593 335352 9 18409725150334801189 397830 11 18058719338510305232 4017518 198 18201997699685512079 4073 2 18187650236662718834 4258327 124 16661231229744722204 4325135 7 18334014965562875220 4573279 73 18189621729709744612 5372103 7 12678359093755381355 552612 73 18200020880725986832 6371009 1 9871746901387713482 6371380 46 18200585900938397969 999808 66 18113629984425375889 > 610.4 20.59 3.93 1.03 24.83 2.57 0.12 4.64 -3.11 -5.2 0.68 -0.51 -0.14 -0.74 > 1334.649 > 329.8 > 2 5 10 $$$$