69962178 -OEChem-04242408113D 38 41 0 1 0 0 0 0 0999 V2000 -3.0140 -0.6333 -1.0048 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6818 2.0725 1.3263 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9665 1.5304 -0.0635 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1876 -3.1401 -0.5043 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7821 0.0157 -0.2540 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9954 -1.2929 0.0581 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3222 2.1629 -0.5182 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7458 1.9415 -0.3349 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8398 -1.5023 0.2643 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9021 0.7348 0.9264 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2306 0.4191 -0.4051 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3600 0.4410 0.6313 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2682 -0.7614 -0.2993 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2641 -2.0902 0.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3073 0.8372 -0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3179 -1.2532 -0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3991 0.0066 -0.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6552 0.6048 -0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8556 -0.1478 0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5907 2.6274 -0.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1691 0.2663 0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1233 -1.9591 0.4127 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9712 -0.8796 0.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5317 0.0679 1.7144 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2238 1.2754 -1.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9481 0.2640 1.5368 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0577 -0.7621 -1.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3985 -2.1781 1.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1813 -2.2130 1.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2229 2.2325 2.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8814 1.2712 -0.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9761 -2.1058 0.0651 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1894 -3.9760 -0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7009 3.6948 -0.6703 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0168 -2.0881 0.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5224 1.2798 -0.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3181 -3.0080 0.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0492 -0.9152 0.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 2 10 1 0 0 0 0 2 30 1 0 0 0 0 3 12 1 0 0 0 0 3 31 1 0 0 0 0 4 14 1 0 0 0 0 4 33 1 0 0 0 0 5 11 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 16 2 0 0 0 0 6 17 1 0 0 0 0 7 15 2 0 0 0 0 7 20 1 0 0 0 0 8 18 1 0 0 0 0 8 20 2 0 0 0 0 9 19 1 0 0 0 0 9 22 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 13 1 0 0 0 0 12 26 1 0 0 0 0 13 14 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 17 1 0 0 0 0 16 32 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 21 2 0 0 0 0 20 34 1 0 0 0 0 21 23 1 0 0 0 0 21 36 1 0 0 0 0 22 23 2 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 M END > 69962178 > 0.8 > 1 13 18 21 20 5 14 19 8 17 2 4 15 16 10 6 7 9 11 12 3 > 32 1 -0.56 10 0.28 11 0.54 12 0.28 13 0.28 14 0.28 15 0.11 16 0.04 17 0.23 18 0.36 19 -0.2 2 -0.68 20 0.47 21 -0.15 22 -0.3 23 -0.15 3 -0.68 30 0.4 31 0.4 32 0.15 33 0.4 34 0.15 35 0.27 36 0.15 37 0.15 38 0.15 4 -0.68 5 0.05 6 -0.57 7 -0.57 8 -0.62 9 0.03 > 4 > 16 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 9 cation 1 9 donor 3 5 6 16 cation 3 5 7 15 cation 3 7 8 20 cation 5 1 10 11 12 13 rings 5 5 6 15 16 17 rings 5 9 19 21 22 23 rings 6 7 8 15 17 18 20 rings > 23 > 4 > 0 > 0 > 0 > 0 > 1 > 5 > 042B89C200000001 > 48.1587 > 81.818 > 10062212 137 18272368698235117815 11405975 8 18411985780036588577 12107183 9 17621323437907848906 12236239 1 18272650138488184057 12403259 226 18336540620501325205 12422481 6 17560513977014532006 12507557 5 18410575080679627417 12596602 18 18059855086766322330 12892183 10 18060131055537008320 12916754 54 18262516009019694317 13009979 54 18343032094033106896 13140716 1 18337111271615288698 13167823 11 18410291445023292815 13583140 156 15338823253783091334 13675066 3 17847061082014107734 13740256 8 18334576858563808582 13862211 1 18334289847601269162 14341114 176 18412269419275740323 15196674 1 18409449223479760660 15209289 33 18333453144521084683 15442244 35 18410576222971895708 15788980 27 18040437680795746789 17349148 13 18342461469030870250 17492 89 18264771154476246643 17844677 252 18340493347406467648 17857418 61 18408882962090905246 17862501 102 18413389838762160600 1813 80 17968389935597916196 18222031 100 18334847325523340048 19141452 34 18411700958905716911 200 152 18342734135504170221 20028762 73 18200029676128633599 21267235 1 18409737274004052094 21709351 56 18334288786427531069 221490 88 18117001180874619355 22393880 68 17822555201536130839 22950370 63 18408042888521469062 23402539 116 18412821374076019046 23522609 53 18120123640270860276 23559900 14 18338226163442070849 23598288 3 17988076824527136343 23622692 118 18269829973453418575 3286 77 18336547225981288765 335352 9 18408885105775276693 350125 39 18338801216613163135 3633792 109 18197211439860081229 4214541 1 18410573985510212271 4340502 62 14764344933824311980 465052 167 18411141342406417886 5104073 3 18271812371063303761 559249 180 18410289190924766903 633830 44 16950284035370945869 67856867 119 18341331209764247544 7970288 3 18262511490941829322 9709674 26 18116155660991584131 9981440 41 17402042795884376232 > 424.95 12.38 2.59 0.82 4.55 0.15 -0.09 5.41 -1.5 -1.02 0.13 -0.5 -0.12 -1.08 > 941.515 > 225.4 > 2 5 10 $$$$