71195 -OEChem-05072414263D 46 48 0 1 0 0 0 0 0999 V2000 0.6093 2.2439 1.7291 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3246 -0.2486 -1.8775 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3165 -1.5819 -0.8883 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4365 -3.4821 0.5571 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2863 0.1379 -0.4925 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9975 -0.9331 0.3548 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1890 0.2040 -0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0475 1.4599 -0.3848 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4374 -1.1219 -0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6676 1.0973 0.8769 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1262 -2.2079 0.7206 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7230 2.4396 0.5682 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1078 -0.7024 -0.6681 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1613 1.6951 -1.2198 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0267 1.0916 1.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4789 3.6213 0.6525 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4569 -0.6989 -0.3115 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9042 2.8732 -1.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9174 0.2020 0.6382 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5600 3.8391 -0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0759 -4.5219 1.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4119 -3.8778 -0.8522 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6800 -1.5282 -0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4503 -1.8795 0.2625 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9795 -0.6638 1.4192 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0238 -0.2226 0.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5289 -1.3090 -1.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1177 -1.9116 1.7774 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1787 -2.2808 0.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7765 -1.4366 -1.3994 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4611 0.9709 -1.9737 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3811 -1.2172 -1.9354 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4070 1.7806 1.9859 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2356 4.3871 1.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7492 3.0327 -1.7962 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9489 0.2625 0.9672 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1351 4.7571 -0.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5231 -5.4648 1.2881 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1132 -4.7031 1.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0707 -4.2430 2.4248 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7317 -3.2598 -1.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4081 -3.8591 -1.3094 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0216 -4.8981 -0.9524 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7853 -1.7713 0.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1407 -0.5674 -0.7245 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2199 -2.2993 -1.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 12 1 0 0 0 0 2 5 1 0 0 0 0 2 32 1 0 0 0 0 3 17 1 0 0 0 0 3 23 1 0 0 0 0 4 11 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 10 2 0 0 0 0 7 13 1 0 0 0 0 8 12 1 0 0 0 0 8 14 2 0 0 0 0 9 11 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 15 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 16 2 0 0 0 0 13 17 2 0 0 0 0 13 30 1 0 0 0 0 14 18 1 0 0 0 0 14 31 1 0 0 0 0 15 19 2 0 0 0 0 15 33 1 0 0 0 0 16 20 1 0 0 0 0 16 34 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 M END > 71195 > 0.8 > 4 12 6 3 15 8 5 14 9 1 13 11 10 2 7 > 29 1 -0.2 10 0.1 11 0.27 12 0.1 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.08 18 -0.15 19 -0.15 2 -0.68 20 -0.15 21 0.27 22 0.27 23 0.28 3 -0.36 30 0.15 31 0.15 32 0.4 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.81 5 0.57 7 -0.14 8 -0.14 > 5.4 > 7 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 cation 6 1 5 7 8 10 12 rings 6 7 10 13 15 17 19 rings 6 8 12 14 16 18 20 rings > 23 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0001161B00000004 > 82.0669 > 35.549 > 107951 10 18124597474761318341 11578080 2 15982530210187303929 12293681 160 17555440735521303888 12293681 25 17978763999536368975 12549972 3 17987499469237404714 12553582 1 17906452482367831134 12643181 29 17977954484776483606 12788726 201 18336815416967466123 13140716 1 18265335182444964115 13681431 1 17610632190539899921 13690498 29 18269294464156958110 13941206 138 17834118545891611808 13955234 65 17112431454950952931 14251757 5 18409172095052235959 14955137 171 17329433255503968528 15163728 17 17031058295337776789 15420108 30 16467536059119960449 15422964 175 18123744519962826058 15927050 60 17908143179570532015 16945 1 18267861692446071624 19427546 20 18336560356482088452 200 152 15696569076049413884 20645476 183 18191585238006254420 20739085 24 17332510780044185128 21033648 29 18121207680814850440 22182313 1 17988917899641337176 2255824 54 17112981223411728823 22849339 104 18195828292285729854 23466295 7 18339375084315669290 23493267 7 18267580204858395552 23557571 272 18338502132196952400 23559900 14 18128807553025829120 24941158 1 16745403465386823787 2748010 2 18058996372274689920 3091708 16 9346925790909017275 3380486 145 17487879297953053376 3759504 43 18193559956599943804 4058900 60 17547303202587624040 4409770 3 18336831892514215431 44802255 64 17606967192057049318 59755656 520 18119811309283146572 7097593 13 17695636538358936043 7364860 26 17183910705740067379 81228 2 18334289894597885577 9709674 26 18200577147483467648 > 460.46 7.37 5.62 1.39 10.55 2.61 -0.07 5.35 0.69 -8.84 -1.18 -0.19 -0.08 2.38 > 971.035 > 261.2 > 2 5 10 $$$$