70679879 -OEChem-03282415333D 51 54 0 1 0 0 0 0 0999 V2000 -4.9485 -1.0535 1.1019 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4605 -0.4691 1.0249 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5199 0.4829 0.2196 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2218 -0.1025 -0.2976 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0564 0.5720 -0.0808 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5101 -0.5072 -1.0722 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0287 -0.1531 -1.4756 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2237 0.6298 1.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9872 1.9732 -0.7871 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8357 0.3741 -0.2857 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2186 0.1309 1.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6297 -1.9820 -0.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1150 2.7779 -0.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2066 1.7424 -0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0332 -2.4597 -0.2867 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2586 -0.5584 0.7531 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6427 -1.2415 -2.3286 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5520 -1.8624 1.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1060 0.8757 0.3147 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5386 0.4124 0.3174 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6375 1.0210 -0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8318 0.2741 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6002 -0.8769 0.6864 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1108 -0.4399 -1.9921 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1030 0.6953 -2.1734 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1963 1.6598 1.6043 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7022 0.0639 2.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0314 2.4899 -0.6716 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1855 1.8756 -1.8627 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8637 1.4633 -0.4255 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8024 0.6190 1.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2563 -0.9367 1.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2945 -2.6266 -1.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9633 -2.2041 0.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4111 3.6362 -0.7765 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8271 3.1451 0.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7459 1.6227 -1.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9300 1.9826 0.7314 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7130 -2.2608 -1.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9934 -3.5499 -0.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9126 -2.1204 -1.7344 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0187 -1.5603 -3.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5573 -0.8594 -2.7959 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2948 -2.5494 1.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7745 -1.7502 1.7612 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2877 -0.9956 0.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8264 1.0949 1.3516 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0567 1.8220 -0.2395 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5923 1.9570 -0.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8110 0.5660 -0.3905 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3220 -1.6226 0.9886 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 23 1 0 0 0 0 2 16 2 0 0 0 0 3 5 1 0 0 0 0 3 14 1 0 0 0 0 3 16 1 0 0 0 0 4 10 1 0 0 0 0 4 19 1 0 0 0 0 4 46 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 6 24 1 0 0 0 0 7 10 1 0 0 0 0 7 17 1 0 0 0 0 7 25 1 0 0 0 0 8 11 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 13 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 15 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 14 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 18 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 17 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 22 23 2 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 M END > 70679879 > 0.8 > 2 30 16 26 8 15 22 27 11 7 29 10 28 17 14 25 5 20 31 1 12 13 21 18 6 24 9 19 23 3 4 > 18 1 -0.08 10 0.27 14 0.3 16 0.57 18 0.06 19 0.45 2 -0.57 20 -0.14 21 -0.15 22 -0.15 23 -0.11 3 -0.66 4 -0.9 46 0.36 49 0.15 5 0.3 50 0.15 51 0.15 > 5 > 7 1 2 acceptor 1 4 cation 1 4 donor 5 1 20 21 22 23 rings 5 3 5 9 13 14 rings 6 5 6 7 8 10 11 rings 7 3 5 6 12 15 16 18 rings > 23 > 4 > 0 > 0 > 0 > 0 > 1 > 2 > 04367D4700000002 > 67.3533 > 35.585 > 11045977 3 18186524323438067683 11595378 159 15697727995564335755 11646440 116 15554450729906703819 11724838 91 18130498704165812863 11796584 16 18186802461689744579 12107183 9 17834961867458261065 12236239 1 17988916786732766702 12592029 89 18342462542935971232 12633257 1 18040986363321712882 12730499 353 18337681922007533793 13533116 47 18259985955212144955 13583140 156 18266467675295229457 14341114 176 18334861619143066953 14863182 85 16988566758170033942 14955137 171 18272370850414692082 15475509 35 16661187184491391088 15788980 27 17386011672096518985 15849732 13 18344145891465465972 16945 1 18190436365089141078 17844677 252 18333736789073685489 17980427 23 17345165970550477456 1813 80 16081089277271012479 18785283 64 18260267499225109708 19377110 9 17774734095327951411 19784866 9 18273494580803790194 20157964 124 18411419505994556453 20645477 70 18408606941701262811 21267235 1 18340489963726703226 21859007 373 17459175301981239029 22149856 69 16988299629339237027 23557571 272 16008740278360401191 23558518 356 17197955776757393325 23559900 14 18334861606310763307 23622692 88 18343861108905047190 239999 70 18341901757530685350 25147074 1 17988348373328036719 3009799 131 11674885489664409334 314173 85 15068336830872321221 3286 77 17894911780857764742 3472631 163 16056584513309854904 4073 2 17749678484246506707 42630746 31 18342740706403420846 4340502 62 18411138047575632099 465052 167 18408323259591591722 7495541 125 18186242826770183889 8272917 22 18411140238282921790 8509985 295 17847057779057728121 8988823 20 18259983764678700811 960060 61 11169916104210982483 9999458 23 18410577318610731636 > 461.35 13.93 2.2 1.38 23.47 0.13 0.47 -0.07 -4.18 -3 0.24 -0.18 -0.47 -0.01 > 959.333 > 262.5 > 2 5 10 $$$$