54717301 -OEChem-04232402353D 38 40 0 1 0 0 0 0 0999 V2000 -2.7239 -1.9604 -1.1089 S 0 0 1 0 0 0 0 0 0 0 0 0 0.9200 -0.8770 1.5147 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4380 2.9671 -1.3074 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5553 2.5846 0.8974 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1256 -2.4702 0.2971 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8753 -2.8569 -1.4641 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2008 1.5428 -1.0161 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2317 0.5274 -0.0278 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0578 -3.4300 0.0888 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9855 -0.4088 0.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7612 0.3915 -0.4471 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0651 1.0958 0.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5887 -0.0167 0.6695 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9046 1.9506 -0.7942 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5749 -1.5552 0.9527 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3294 1.4977 0.3767 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0899 0.0652 -0.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6438 0.5736 0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9024 -1.8854 0.6656 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6588 -1.0761 -0.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4409 -0.4795 -0.3772 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2345 1.7055 0.6328 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8290 -0.4008 -0.2637 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6226 1.7842 0.7463 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4199 0.7311 0.2981 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7863 2.1062 -1.6262 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0161 -2.2115 1.6155 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6867 0.6918 -1.3946 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8478 -0.3115 -0.4541 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3447 -2.7763 1.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6900 -1.3346 -0.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6957 2.5643 1.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4802 -1.2017 -0.6017 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0842 2.6649 1.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5006 0.7928 0.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0189 -0.5419 1.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3897 -4.2072 0.6578 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3033 -2.9880 0.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 2 0 0 0 0 1 21 1 0 0 0 0 2 13 1 0 0 0 0 2 36 1 0 0 0 0 3 14 2 0 0 0 0 4 16 2 0 0 0 0 5 9 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 7 26 1 0 0 0 0 8 16 1 0 0 0 0 8 18 1 0 0 0 0 8 29 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 15 2 0 0 0 0 11 17 2 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 15 19 1 0 0 0 0 15 27 1 0 0 0 0 17 20 1 0 0 0 0 17 28 1 0 0 0 0 18 21 1 0 0 0 0 18 22 2 0 0 0 0 19 20 2 0 0 0 0 19 30 1 0 0 0 0 20 31 1 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 22 32 1 0 0 0 0 23 25 1 0 0 0 0 23 33 1 0 0 0 0 24 25 2 0 0 0 0 24 34 1 0 0 0 0 25 35 1 0 0 0 0 M END > 54717301 > 0.8 > 1 31 5 46 44 19 6 2 39 36 51 10 22 52 14 13 26 15 16 28 43 49 42 27 8 7 37 25 35 33 12 30 18 45 50 23 47 11 48 20 17 4 34 32 24 40 9 38 3 41 21 29 > 38 1 0.49 10 0.03 11 0.12 12 0.03 13 0.05 14 0.62 15 -0.15 16 0.62 17 -0.15 18 0.12 19 -0.15 2 -0.53 20 -0.15 21 0.06 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.37 27 0.15 28 0.15 29 0.37 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.45 37 0.36 38 0.36 4 -0.57 5 0.05 6 -0.5 7 -0.55 8 -0.55 9 -0.82 > 5 > 8 1 2 donor 1 3 acceptor 1 4 acceptor 1 7 donor 1 8 donor 6 10 11 15 17 19 20 rings 6 18 21 22 23 24 25 rings 6 7 10 11 12 13 14 rings > 25 > 0 > 1 > 0 > 0 > 0 > 1 > 36 > 0342EB7500000001 > 73.5641 > 40.624 > 10616163 171 18342460382451877271 10622 236 18269537490027603431 11578080 2 17773309239600573104 11796584 16 18060423499680747494 12236239 1 18410016498497176960 12553582 1 18187914054569497634 12633257 1 18410856546939608495 12788726 201 18200325333287120512 13167823 11 18409731767850567477 13726171 33 17556609812623674369 14866123 147 18342739650564801991 15250474 111 18340198682707062718 15537594 2 18260549983265959714 17093844 170 18200601285241895662 17349148 13 18131352998978270229 17859628 97 18409448051439271515 1813 80 18115316566099867196 19141452 34 18341613676782970836 200 152 18334580101058713800 20511986 3 18337098012782623264 20600515 1 17632301150868005265 20612939 158 18040160625388441412 20775438 99 16546607369518794327 21033648 29 16009021804718502989 21267235 1 18336555936153677497 21634736 98 18263361554725189798 21781055 127 17344939359285533353 221357 26 17821725009805988157 23402539 116 18410853218593076704 23559900 14 18059846298688565984 3004659 81 18408604747326265910 338550 245 18410579448360810718 351380 3 18335138652975796642 3680242 22 18265057942116544994 46194498 28 16588312712847293108 463206 1 18260552242560883274 469060 322 14057566863921002971 5104073 3 17988647453871409977 5385378 56 17842007581398978153 559249 180 18339360764931464937 7226269 152 17489028158950389121 9981440 41 17398673888072809248 > 474.05 12.03 3.16 1.11 2.05 1.16 0.09 2.67 0.38 -1.52 0.55 0.14 0.06 -2.3 > 1022.659 > 260.9 > 2 5 10 $$$$