16195481 -OEChem-04242403093D 48 50 0 0 0 0 0 0 0999 V2000 -4.8720 -1.5238 -0.9969 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0926 3.8566 -1.7545 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5005 -3.0142 1.4561 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8233 -3.3612 -0.0233 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1386 -1.1940 -2.3900 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2009 -2.7729 -0.6651 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4083 2.0369 1.0998 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8553 1.3259 -1.0518 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1563 2.7835 -0.2280 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3361 -1.4383 -0.1202 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7864 3.0234 1.4785 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3916 3.1988 0.8798 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1013 0.4093 0.3176 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5583 1.8846 0.8578 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5573 1.7943 0.3842 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2679 0.2252 -0.4229 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5075 -0.6862 0.9502 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4555 0.6157 1.4059 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3571 2.1283 -0.2483 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8496 -1.0380 -0.5402 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9777 -0.2065 -0.2805 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0879 -1.9525 0.8349 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2554 -2.1284 0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1697 -0.4365 0.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0714 1.0759 -0.8211 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3099 2.5914 -0.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5264 -3.7420 0.7114 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0157 -3.4555 -0.8002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3526 3.9559 1.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7132 2.8637 2.5626 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0886 4.0697 1.3404 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4857 3.4032 -0.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0809 1.3637 1.7827 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5978 -0.5860 1.5331 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8451 0.4237 2.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4358 3.1234 -0.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7564 -1.1091 -1.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7051 1.1883 -1.5907 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0888 -1.4252 1.2761 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6992 1.2792 -1.6841 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5278 -2.1828 0.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1709 -1.1049 -0.6175 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3186 -3.0960 0.4519 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1605 -4.5621 1.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9697 -4.1635 -0.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3283 -4.5049 -0.7837 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8362 -3.1945 -1.8487 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8324 -2.8742 -0.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 10 1 0 0 0 0 1 21 1 0 0 0 0 2 26 2 0 0 0 0 3 22 1 0 0 0 0 3 27 1 0 0 0 0 4 23 1 0 0 0 0 4 28 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 7 33 1 0 0 0 0 8 16 1 0 0 0 0 8 26 1 0 0 0 0 8 38 1 0 0 0 0 9 15 2 0 0 0 0 9 26 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 11 12 1 0 0 0 0 11 14 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 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 2 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 16 20 2 0 0 0 0 17 22 1 0 0 0 0 17 34 1 0 0 0 0 18 24 1 0 0 0 0 18 35 1 0 0 0 0 19 25 2 0 0 0 0 19 36 1 0 0 0 0 20 23 1 0 0 0 0 20 37 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 23 2 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 M END > 16195481 > 0.8 > 36 49 63 31 61 44 21 65 12 13 40 14 27 19 53 29 32 41 6 64 50 22 37 23 43 33 56 4 59 26 51 58 52 42 34 30 20 45 48 11 28 24 54 7 16 25 10 1 60 46 15 57 3 47 66 39 62 17 55 8 18 35 9 38 2 5 > 38 1 1.45 10 -0.98 11 0.14 12 0.37 13 0.09 14 -0.14 15 0.41 16 0.12 17 -0.15 18 -0.15 19 -0.15 2 -0.38 20 -0.15 21 -0.01 22 0.08 23 0.08 24 -0.15 25 -0.15 26 0.65 27 0.28 28 0.28 3 -0.36 33 0.4 34 0.15 35 0.15 36 0.15 37 0.15 38 0.37 39 0.15 4 -0.36 40 0.15 41 0.42 42 0.42 5 -0.65 6 -0.65 7 -0.82 8 -0.55 9 -0.66 > 7 > 12 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 3 7 9 15 cation 6 13 16 17 20 22 23 rings 6 14 18 19 21 24 25 rings 6 8 9 13 15 16 26 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 00F71F9900000024 > 78.3913 > 60.945 > 10622 236 18269265781774452607 10928967 22 17916865850042061999 10940486 97 17979086985520201340 11069576 57 18411976987948227852 11315621 136 18409731746707969062 11387372 6 11734632788209664492 11607047 403 18128234849159461738 12553582 1 17756436963052616984 12788726 201 17917721163052250321 13009979 54 17987521416098196216 13726171 33 17488204705897813633 13911987 19 17901687164703632100 14117953 113 17984702208703903077 14415361 349 17696470681031737342 14931854 50 18339082695652791621 15537594 2 18200883997316568277 17138139 8 17984696981063922613 17909252 39 18273214231071763666 19319366 153 18267017452410017222 20775438 99 17624661916330739359 20775530 9 18339349774247369563 21054139 6 18340773736453369540 21634736 98 18264497191423320984 22393880 68 18338514136271556093 235170 7 17531514478027246189 23559900 14 18339910520708748353 238 59 18261671588068044827 238918 7 16329615506717299377 24771293 8 18339645530744577178 312425 83 18040704849659213445 4017518 198 16832346801617966037 4280585 95 18118961383043279218 44062 13 18268423547773299477 4409770 3 17542805543432566120 46194498 28 18040428923727027141 463206 1 18340770330126896993 4756261 7 18048558717451347946 7471813 234 18340482271034061842 86090 222 17621870316362615299 > 540.52 11.74 5.49 1.51 9.49 0.6 -0.32 5.48 -6.19 -5.63 -0.23 0.75 -0.37 -2.86 > 1135.3 > 308.5 > 2 5 10 $$$$