60603881 -OEChem-04232414293D 48 50 0 0 0 0 0 0 0999 V2000 -0.0593 -3.8043 -0.4919 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.7964 1.9920 0.5519 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1606 1.4848 1.9841 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5012 1.9973 -0.3957 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7722 -0.9596 0.4637 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6939 1.1290 0.0725 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0063 -1.2870 0.0923 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0244 -0.9443 1.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9833 -0.3831 -0.8723 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5551 0.4819 1.3762 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4994 1.0536 -0.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2506 -2.3217 0.3586 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8487 1.8510 -0.2252 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7832 -2.3357 0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9151 2.4832 -1.5926 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2807 -1.6614 -0.2866 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4404 -2.9855 -0.6378 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3643 -0.7217 -0.3112 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7447 -0.0649 0.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0371 -0.4641 -1.5057 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7980 0.8494 0.8349 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0902 0.4502 -1.5299 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4707 1.1070 -0.3595 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1520 0.8507 2.7899 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1356 2.2030 -1.6565 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7827 -1.5729 0.7482 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8550 -1.3473 2.2395 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0500 -0.3653 -1.4462 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7043 -0.9855 -1.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5137 0.4681 1.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8634 1.0930 1.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7418 1.7018 -0.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6887 1.4384 -1.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8272 -2.9161 -0.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3409 -2.8266 1.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8474 1.7150 -2.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1138 3.2177 -1.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8724 3.0008 -1.7083 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3315 -3.5056 -0.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2265 -0.2591 1.7959 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7522 -0.9623 -2.4297 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5658 0.6010 -2.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3380 1.4812 3.6637 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0879 0.7390 2.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7993 -0.1273 3.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9301 2.9402 -1.5008 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4447 2.6309 -2.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6172 1.2888 -2.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 17 1 0 0 0 0 2 13 2 0 0 0 0 3 21 1 0 0 0 0 3 24 1 0 0 0 0 4 23 1 0 0 0 0 4 25 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 7 14 2 0 0 0 0 7 16 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 39 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 40 1 0 0 0 0 20 22 2 0 0 0 0 20 41 1 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 M END > 60603881 > 1 > 7 55 54 59 36 35 41 34 76 47 72 68 71 38 67 63 49 26 65 56 19 12 9 74 57 53 22 62 77 46 69 42 43 16 78 66 60 32 28 50 40 21 58 29 45 79 27 13 70 51 20 52 3 33 44 25 17 24 6 48 75 39 64 5 61 14 8 31 15 18 4 2 37 73 1 11 30 10 23 > 29 1 -0.08 10 0.3 11 0.3 12 0.45 13 0.57 14 0.2 15 0.06 16 0.17 17 -0.11 18 0.05 19 -0.15 2 -0.57 20 -0.15 21 0.08 22 -0.15 23 0.08 24 0.28 25 0.28 3 -0.36 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 5 -0.81 6 -0.66 7 -0.57 8 0.27 9 0.27 > 7.2 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 acceptor 5 1 7 14 16 17 rings 6 18 19 20 21 22 23 rings 6 5 6 8 9 10 11 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 039CBDE900000007 > 74.837 > 40.602 > 10 15 17894357683212099481 10319926 262 17603588474329253203 10498660 4 18273497875049169611 105312 117 18341334499920011238 10928967 22 9295283958804086057 10981352 41 12107797319396744433 11112241 14 17774709965832975881 11552529 35 16518507056315698874 11720765 8 17344636924968671190 12107183 9 18188196612464055946 12363563 72 9007060170878842935 12403259 415 18338814363076072383 12422481 6 17894904096997716148 12596602 18 16950280753825963184 12633257 1 17022905653230524967 12717326 135 18129083676442082608 12769317 202 18201720630479712891 13103583 49 16370720439557400330 13540713 4 18190763972146924771 13583140 156 16371556132855968990 13726171 33 18189632703072052000 13878862 14 18119513363539359711 14294032 229 18269000945986564119 14341114 328 16371301016082958639 14347329 18 18339930415281976504 14848178 96 18343025466877112699 14904385 31 18261101946403355613 14932701 244 17414127408136700391 14950920 106 16370718253371638952 15238133 3 18337664317769985608 16120349 189 18333729130830064039 19053607 189 18264200327489968589 21033648 29 18341894138479631184 21223535 225 16916524561600541832 21302155 148 18113909285542284957 21304303 282 17486176158895520766 21585481 104 15338847439161134825 21968339 14 16559023888210996578 23559900 14 18044945575765726159 23569914 2 17342344683706698944 270888 7 18408889537801672365 2748736 6 18334850594147076445 2838139 119 17703789172233539409 312425 54 15285359509530869193 3246875 12 18408327692588672035 3459 39 18339633525324430832 3862424 121 13900751196011765157 44317340 157 17917714570076821511 508706 21 18127408075527109179 56633871 153 11819285459931653657 57724786 102 18187080650847447502 59682541 52 16200155348192586989 6327066 14 18407761447698749437 7808743 9 18264214784533581078 7918774 8 8286204984652707481 8863177 126 10375285848283446141 9849439 229 18409444804005892291 9981440 41 18410566314762828827 > 485.79 16.01 3.57 1.8 8.24 2.46 0.81 -18.7 0.26 1.18 -1.05 -2.33 -0.94 1.06 > 1011.752 > 280.3 > 2 5 10 $$$$