69720055 -OEChem-04252402263D 36 38 0 0 0 0 0 0 0999 V2000 -1.1710 1.7030 -0.7253 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7974 -2.8365 -1.1572 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5087 -0.5222 0.3814 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.7785 -0.0049 0.2581 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2484 -1.8151 0.9793 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5481 0.2456 -0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7927 1.2470 -0.3443 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9691 -0.6187 0.6724 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5664 -2.9668 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9951 1.9356 -0.5569 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8258 -0.0523 -0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1709 0.0646 0.4623 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1824 1.3211 -0.1427 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8697 0.8511 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3094 0.5379 0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7630 -0.6965 -0.4388 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2186 1.4758 0.5152 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1258 -0.9931 -0.4146 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5814 1.1794 0.5394 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0350 -0.0552 0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8485 -1.9129 1.8925 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2135 -1.8945 1.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9943 -1.5920 1.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6226 -2.9821 -0.2493 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3185 -3.9220 0.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0125 2.9137 -1.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0891 -1.1040 -0.1246 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1073 -0.3894 0.7758 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1290 1.8334 -0.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6401 1.9120 0.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0219 -3.5923 -1.7263 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0926 -1.4478 -0.8455 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8835 2.4426 0.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4800 -1.9524 -0.7806 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2895 1.9095 0.9202 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0962 -0.2856 0.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 9 1 0 0 0 0 2 31 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 11 1 0 0 0 0 7 10 2 0 0 0 0 8 12 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 13 1 0 0 0 0 10 26 1 0 0 0 0 11 14 2 3 0 0 0 11 27 1 0 0 0 0 12 13 2 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 15 1 0 0 0 0 14 30 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 32 1 0 0 0 0 17 19 2 0 0 0 0 17 33 1 0 0 0 0 18 20 2 0 0 0 0 18 34 1 0 0 0 0 19 20 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 M CHG 1 3 1 M END > 69720055 > 0.6 > 1 11 8 10 6 5 2 3 9 7 4 > 32 1 -0.08 10 -0.15 11 -0.11 12 -0.15 13 -0.15 14 -0.18 15 0.03 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.68 20 -0.15 23 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.18 30 0.15 31 0.4 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 0.33 5 0.51 6 0.33 7 0.04 8 -0.15 9 0.28 > 4 > 5 1 2 acceptor 1 2 donor 5 1 3 4 6 7 rings 6 15 16 17 18 19 20 rings 6 4 7 8 10 12 13 rings > 20 > 0 > 0 > 0 > 1 > 0 > 1 > 1 > 0427D7F700000001 > 53.8198 > 25.442 > 10 15 18335132142560165984 10366900 7 16630531739288354714 10411042 1 17831303066592754963 11315181 36 17203611514858565648 11405975 8 18410288155864055176 11524674 6 17917990573054324390 11578080 2 17415268705300546888 12236239 1 16588026805506673076 12969540 114 18263062380320336125 13402501 40 18412263917734032780 13533116 47 17489591109088328654 13544592 145 18341059523455438886 14341114 176 18411141346843868208 14617045 38 18336836320915862430 15042514 8 18189905395230558603 15099037 51 18409731754970777964 15375358 24 18272936016323234030 17844677 252 18409454678320867760 17980427 23 13623815965177459519 1813 80 16443067192785210684 19141452 34 18410856602869199878 19489759 90 17749108881220217497 200 152 17346596352708490344 20645477 56 18409727387131683552 20645477 70 17775291517663912806 21033648 29 18341597209821083096 21065198 57 18411136978703697328 21236236 1 18271241724845388343 21267235 1 18113346327431256977 21279426 13 18194120720441242340 2215653 11 18272374135911654190 22224240 67 18411425003906130049 23402539 116 18412821395888556733 23558518 356 17681555062913602512 23559900 14 18342174488549716520 300161 21 18201714081403497152 3004659 81 18114466648650608482 3298306 158 18340207375863242670 34934 24 18334572451985424298 3545911 37 18412827997638444728 4015057 19 18058154188906140360 4073 2 18041846229255197538 4214541 1 18409167727360509912 474229 33 18409730660392375503 5104073 3 18188772738654104360 532947 4 18197785396818130958 5364581 5 18051398871887381744 5385378 56 18192156997316999107 542803 24 15626224619742737368 559249 180 18333726897510626490 5924683 9 18200026399057426334 59755656 215 18335423404780621022 6138700 20 18193279589967849710 69090 78 18411699898043649795 9709674 26 18341898498082732094 > 404.59 13.32 2.39 0.85 11.54 1.63 0.03 -3.96 -1.18 -1.6 0.39 -0.09 0.15 1 > 865.173 > 225.1 > 2 5 10 $$$$