68770814 -OEChem-05112409163D 48 51 0 0 0 0 0 0 0999 V2000 -7.3717 -1.7018 0.2470 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.6538 -1.7764 -0.9094 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8262 -0.6905 -0.8606 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8990 -2.5874 -0.1920 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5755 0.1119 0.0895 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5281 -0.1054 -0.3155 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4224 2.6258 -1.2976 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8933 2.0792 -0.9152 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7438 0.1496 2.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8877 0.7493 0.6265 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2770 0.1003 2.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9644 0.0515 -0.3734 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4157 -0.5727 1.3752 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4954 -0.3517 -0.7984 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5383 -1.3032 -0.4642 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1097 0.9631 -1.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1828 0.3865 -0.6888 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7745 1.3566 -1.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1971 -0.9375 -0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5060 0.8173 -0.6506 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7718 0.0474 0.3173 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8922 2.9181 -1.2269 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9380 -3.4971 -1.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8285 -0.8065 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9493 1.0563 1.2639 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0629 -0.6514 0.6321 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1837 1.2114 1.8946 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2406 0.3576 1.5788 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1570 -0.8666 2.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3233 0.7350 2.7457 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9281 0.6645 0.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6491 1.8199 0.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9139 1.1207 2.6224 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1833 -0.4419 3.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0476 0.5564 -1.3429 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2908 -0.9870 -0.5171 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6856 -1.6344 1.2977 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3759 -0.5242 1.7177 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8644 1.6993 -1.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5307 -1.6977 -0.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4341 -0.9936 -0.8008 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1694 3.9422 -1.4454 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2475 -4.4758 -0.9136 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6634 -3.1650 -2.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9463 -3.5935 -1.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1382 1.7254 1.5384 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3211 1.9948 2.6342 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1965 0.4902 2.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 24 1 0 0 0 0 3 5 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 4 23 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 6 41 1 0 0 0 0 7 18 1 0 0 0 0 7 22 2 0 0 0 0 8 20 2 0 0 0 0 8 22 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 19 1 0 0 0 0 16 18 2 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 19 40 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 26 1 0 0 0 0 25 27 2 0 0 0 0 25 46 1 0 0 0 0 26 28 2 0 0 0 0 27 28 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 M END > 68770814 > 0.8 > 1 73 65 116 52 87 61 112 55 113 76 115 107 114 20 6 68 62 67 128 63 59 54 57 126 51 124 42 109 99 118 127 10 86 4 72 41 97 23 29 108 56 19 130 43 125 11 85 89 79 122 48 131 22 70 3 102 24 46 100 13 123 28 95 120 103 58 104 129 119 44 18 5 12 78 98 15 38 49 88 17 96 80 16 121 40 50 53 25 9 84 30 47 21 64 45 81 90 71 7 26 27 117 14 91 111 2 106 66 35 39 92 105 101 33 82 77 34 60 69 8 32 74 94 110 36 31 93 75 37 83 132 > 31 1 -0.18 12 0.27 13 0.27 14 0.08 15 0.08 16 -0.15 18 0.31 19 -0.15 2 -0.19 20 0.41 21 0.1 22 0.47 23 0.28 24 0.19 25 -0.15 26 0.18 27 -0.15 28 -0.15 3 0.02 39 0.15 4 -0.36 40 0.15 41 0.4 42 0.15 46 0.15 47 0.15 48 0.15 5 -0.64 6 -0.6 7 -0.62 8 -0.62 > 6.2 > 8 1 4 acceptor 1 6 donor 3 6 8 20 cation 3 7 8 22 cation 6 14 15 16 17 18 19 rings 6 21 24 25 26 27 28 rings 6 5 9 10 11 12 13 rings 6 7 8 17 18 20 22 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 04195BFE00000001 > 91.8639 > 40.769 > 10165383 225 18202283624522107922 106641 1 18336543910941646016 10693767 8 11025784427814635464 10906281 52 18116176469976011142 11070050 100 17916852557287586170 11115154 58 13551181170147025279 11445158 3 17822289141223147700 11479125 193 15624510592615614554 11578080 2 18056192471431599137 11796584 16 15140962867826304833 11991303 11 13470395686914939565 12107183 9 17693679021630773187 12553582 1 18261967271070883711 12596602 18 17417819404973897635 12633257 1 18113908190468048675 12760667 363 17458061556325584121 12892183 10 17916873409073700013 13140716 1 18263650743405155014 13533116 47 16732704956911475536 13540713 4 18048594820450292324 13862211 1 18040716982656149247 14251751 18 15357989979022366921 1454969 45 18335426798258290412 14849402 71 18128539447592091776 14863182 85 18336561434086928550 15052358 14 9727631730871261936 15183329 4 11674871195401214705 15188451 53 16732974311358452504 15927050 60 17689445205758017020 17492 89 17751350678339991882 1813 80 17604449417840340029 18335252 114 14117799098716777624 19377110 9 18334576819624071658 19784866 240 14996286885844047592 1979834 28 18340497685323748454 20028762 73 18411986896491300055 2026 5 15068335714086022737 20511986 3 18201435827736732419 20642791 268 18201169771292161997 21521239 73 11891341979520765000 21756936 100 16199851943481835322 22079108 93 17703785934002245146 22182313 1 18191867812420337836 22224240 67 18343300387966019986 22956985 138 17826505562490644778 23559900 14 13984665897393340511 23569914 2 15980558601255667024 2838139 119 14405182841787265953 392239 28 18411693292674255040 397830 11 16343422916061756943 4340502 62 17847064380501927638 439807 62 15936988443518990947 465052 167 17676210178087846066 469060 322 18339654343100363744 474113 269 17241026748115423035 5104073 3 18193553368388903424 5758199 1 18202004347893588402 59682541 35 18336826489624725208 9689198 14 16271929341772377056 > 539.16 18.23 2.53 1.78 3.29 0.73 0.93 3.2 11.98 0.62 -1.48 -1.33 -0.48 -0.07 > 1162.525 > 298.2 > 2 5 10 $$$$