70629468 -OEChem-05122401493D 43 44 0 1 0 0 0 0 0999 V2000 -4.5373 0.4528 0.2815 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3622 -1.3175 -1.1437 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 2.9999 -0.7803 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1887 2.3278 1.3601 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5893 0.4812 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5077 -0.7455 0.3120 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1776 -0.1407 0.1679 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7683 -1.9406 -0.3292 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2946 -1.5396 -0.4461 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0013 0.6407 -0.4012 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7957 1.6804 0.9175 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7983 0.9833 -1.4727 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7013 -1.0099 1.8168 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8877 -0.5969 -0.2783 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3341 -0.0699 -0.2059 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0345 2.0501 0.1779 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3284 0.0320 -1.1788 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5603 -0.8228 0.9463 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5490 -0.6191 -0.9997 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7807 -1.4738 1.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7752 -1.3720 0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0433 -0.2576 1.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1387 -2.1845 -1.3317 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8727 -2.8555 0.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3363 -2.2702 0.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0006 -1.5458 -1.5024 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8599 0.7308 -1.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8540 1.9229 1.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3503 2.6020 0.5363 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3919 1.4943 1.9184 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8099 1.3795 -1.6144 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6526 0.1868 -2.2096 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1233 1.8002 -1.7369 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1722 -0.1688 2.3363 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3523 -1.8787 1.9762 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7537 -1.2215 2.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4371 0.5682 -0.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1661 0.6172 -2.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8320 -0.9074 1.7449 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8861 3.9054 -0.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3236 -0.5390 -1.7568 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9602 -2.0544 2.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7261 -1.8775 0.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 37 1 0 0 0 0 2 14 2 0 0 0 0 3 16 1 0 0 0 0 3 40 1 0 0 0 0 4 16 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 8 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 22 1 0 0 0 0 8 9 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 17 19 1 0 0 0 0 17 38 1 0 0 0 0 18 20 2 0 0 0 0 18 39 1 0 0 0 0 19 21 2 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 M END > 70629468 > 0.8 > 1 9 17 16 8 12 18 11 15 10 2 14 4 13 3 7 6 5 > 21 1 -0.65 10 0.2 14 0.66 15 -0.14 16 0.66 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 3 -0.65 37 0.5 38 0.15 39 0.15 4 -0.57 40 0.5 41 0.15 42 0.15 43 0.15 6 0.06 > 5 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 1 2 14 anion 3 3 4 16 anion 3 5 11 12 hydrophobe 5 5 6 7 8 9 rings 6 15 17 18 19 20 21 rings > 21 > 0 > 3 > 0 > 0 > 0 > 1 > 1 > 0435B85C00000001 > 77.2546 > 45.787 > 10062212 137 18343862234497883735 10366900 7 17967530190287726539 104564 63 18267590104515354536 11578080 2 18041819763261265332 11680986 33 18266739279957123760 12011746 2 18410575050609451847 12236239 1 18114466678382959734 12553582 1 18409737269978149250 12633257 1 18272664453941385283 12707595 3 18410858784791668474 12714826 92 18187646869001741268 12788726 201 17970061154353822064 12892183 10 15267065813656145262 13140716 1 18270403935375932659 14289901 80 15195278738043789014 15099037 51 18410572868955937047 15375462 189 18261401044104868594 15848700 24 18272367572932639326 16752209 62 18337384950709658715 16945 1 18271540757358027095 17349148 13 17846500374218634319 17804303 29 18412546517791571927 1813 80 18201728336146829628 18186145 218 18335411418196524997 18222031 100 18130786763422249374 192875 21 17846498162378736681 19862831 5 17821447958692850418 200 152 18409448081081815343 204376 136 10015860981414299636 20645477 70 18339079414097356062 20871999 31 18040432153283743300 21029758 27 18334585632812690228 21033648 29 15913036556821707570 21250096 35 18407757023898485690 21267235 1 18335994081892079378 21296965 67 18410853244373605388 22182313 1 18190436389915323076 2255824 54 18264209291133233324 22646028 28 18335139752767200538 2334 1 17836929267016486887 23366157 5 18118399777130128948 23402539 116 18200868491830476391 23419403 2 15401247008347658814 23557571 272 18272092635318198190 23559900 14 18261949764515165857 2748010 2 18337375128283203956 312423 11 18198635517396473923 3286 77 18272082846718459125 335352 9 18412826863640251077 3411729 13 18057876043251777608 34934 24 18340487893462679116 465052 167 18336838584100169091 4921388 177 15140974988208053571 5104073 3 18272091647159287683 559249 180 17824533076888812026 7364860 26 18057041522220551152 74978 22 18339081626095391831 81228 2 18126015866737444264 9709674 26 18121214544040038563 > 408.69 8.33 2.28 1.32 2.4 1.38 0.17 -4.09 -0.72 0.16 0.19 -0.12 0.01 -0.39 > 868.149 > 229.2 > 2 5 10 $$$$