46943477 -OEChem-05052411453D 33 35 0 1 0 0 0 0 0999 V2000 6.5075 2.0639 0.2190 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.6709 -0.6016 1.9365 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9596 -2.7714 0.0325 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7574 -0.6324 0.3043 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3827 -0.6300 -1.6014 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5846 -1.4332 0.4324 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4307 -0.9017 -0.3162 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8330 -0.5479 0.3795 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6177 -0.1587 -0.6458 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9767 0.2327 -0.3621 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8916 -0.1664 -1.8134 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9551 0.5384 1.2461 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8474 -0.8266 -0.5366 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6807 -0.3865 0.6708 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5869 1.2316 -1.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0916 1.3456 1.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9838 -0.0192 -0.5859 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1060 1.0668 0.2808 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9946 -0.0067 0.9449 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9008 1.6111 -0.8473 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6048 0.9922 0.1859 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3206 -1.5330 1.4941 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9524 -0.7532 1.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2134 0.1330 -2.8009 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1707 0.7661 1.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7716 -1.6577 -1.2322 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2374 -1.1751 1.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0585 1.7339 -1.9276 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1788 -3.3379 0.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1729 2.1889 1.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7649 -0.2462 -1.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3757 2.3896 -1.4372 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6276 1.2878 0.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 3 6 1 0 0 0 0 3 29 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 23 1 0 0 0 0 5 7 2 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 22 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 24 1 0 0 0 0 12 16 1 0 0 0 0 12 25 1 0 0 0 0 13 17 2 0 0 0 0 13 26 1 0 0 0 0 14 19 1 0 0 0 0 14 27 1 0 0 0 0 15 20 2 0 0 0 0 15 28 1 0 0 0 0 16 18 2 0 0 0 0 16 30 1 0 0 0 0 17 18 1 0 0 0 0 17 31 1 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 M END > 46943477 > 0.6 > 1 87 77 40 82 33 14 44 30 58 28 5 88 59 61 18 84 81 15 43 6 86 71 60 8 13 57 47 65 62 72 83 85 35 16 56 80 68 2 41 31 25 45 4 53 20 55 69 38 70 52 78 79 19 74 7 54 51 17 29 75 24 34 73 23 11 66 46 32 10 76 63 3 64 36 26 37 12 22 50 49 48 27 42 21 67 39 9 > 32 1 -0.18 10 0.05 11 0.08 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.18 19 0.19 2 -0.19 20 -0.15 21 -0.15 23 0.27 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.4 3 -0.68 30 0.15 31 0.15 32 0.15 33 0.15 4 0.03 5 -0.57 6 0.6 7 0.01 8 -0.14 9 -0.2 > 3 > 7 1 3 acceptor 1 3 donor 1 4 donor 3 4 5 7 cation 5 4 5 7 9 11 rings 6 10 14 15 19 20 21 rings 6 8 12 13 16 17 18 rings > 21 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 02CC4CF500000001 > 43.0566 > 35.522 > 10 15 18113617923793484152 10319926 262 17096631120582101408 10447042 23 11818995188639815400 10613725 11 14692576515597225204 106641 1 17168147892143210832 10670039 82 15482677849171531169 11045977 3 18333452036577511507 11796584 16 9151172043440400061 12507560 40 18261393291694297391 12596602 18 17167859768515324312 12633257 1 16370723755662555756 12670543 26 13758363266907218596 12730499 353 18410863148742601146 12892183 10 18041561339135998751 13544653 18 12468633906864361262 13583140 156 18411695474796975751 13631057 29 18057310898617755079 13675066 3 18114465557306759855 13885169 86 18267022950317140240 13955234 65 18337388215492069506 1420 369 12685088146859415064 14251751 18 9006763302860779673 14251752 14 13901917691236636896 14341114 176 18408046190749952505 14528608 73 17846205661994208397 14840074 17 17632578245373510977 14848160 23 8718827587287812964 14848178 5 11314026859459069960 14863182 85 14634870791381956578 15052358 14 11815905543517156089 15081414 286 18272654554321778064 15183329 4 15769779048171905256 15575132 122 17489310746329163881 15788980 27 8718822089855975921 15880784 105 16660639618340696688 17349148 13 12613038244960039188 17844677 252 18199190598769284053 17857418 61 14418136231645429105 17870717 6 12175622897563779213 18222031 100 11169908356475226154 18785283 64 17750525154991574900 19377110 9 15285358418724889132 19784866 170 18259981552606831365 19784866 240 8718549449563708972 200 152 11746935378098225311 20369508 70 11239992344083924878 20567600 247 10881692329440537273 20621476 91 16226042336025030749 21033648 29 18339348696036823473 21315764 119 13182755735437480553 21637258 2 11819265685717268076 22061861 79 9439399129694278481 22079108 93 18409448115367739746 22224240 67 18040714804933981987 22393880 68 11815607563192234221 23402539 116 10881397621832858167 23402655 69 17489583507043349660 23559900 14 17605559838316295383 25122255 55 8862663546702774944 2838139 119 17704066300767059304 3004659 81 12895356599430796588 3009799 131 13039189217439654578 312425 54 16588298341649700913 32948 21 13398629441829761859 339767 52 14996284755825053937 44062 13 11671767300147020221 4990 188 11815889055237777639 5104073 3 17895756175860360793 542803 24 17346597456968421675 543368 44 17203319052917928385 59682541 35 18115031921627209225 59682541 52 16988577788448117836 6442390 28 18186522111730915978 7808743 9 18263357157132586684 8988823 20 13190347889308008862 90127 26 18268995293613689877 960060 61 13830131715541953940 > 410.93 15.18 1.77 1.39 0.4 0.2 -0.03 -8.67 3.27 -1.73 0.02 1.08 0 1.21 > 893.57 > 226.3 > 2 5 10 $$$$