50746445 -OEChem-03192404323D 54 57 0 1 0 0 0 0 0999 V2000 0.9258 -0.2318 -1.9181 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2614 -0.1117 -2.6247 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9600 -4.4941 0.6151 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0709 1.7084 -0.9473 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2010 1.4807 0.8900 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4498 0.5971 -0.3953 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0885 -2.1538 0.3653 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0276 1.8294 -1.8991 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2596 2.7124 0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9469 0.6306 -1.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3361 2.5785 0.9253 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0322 0.5507 0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5085 1.8781 -3.3277 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9702 0.6438 -1.7017 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9422 -0.6177 0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5815 3.8316 0.1513 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5594 3.5607 1.9008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4561 -1.9134 0.2054 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3501 4.8031 1.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7215 4.6687 2.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3114 -0.4013 -0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3399 -0.3501 0.1645 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3393 -2.9928 0.2252 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1947 -1.4807 -0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7088 -2.7764 0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7200 -0.2441 1.5024 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8368 -1.3897 -0.6215 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4448 -3.3826 0.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5971 -1.1778 2.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7139 -2.3233 -0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0940 -2.2174 1.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0483 -3.2149 0.6837 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6456 2.7144 -1.7694 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0934 0.9326 -3.6872 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2620 2.6492 -3.4379 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3258 2.1299 -4.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4377 4.0194 -0.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3924 3.4624 2.5933 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0077 5.6644 1.2024 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1321 1.3187 0.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9037 5.4224 2.7615 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7050 0.6022 -0.2644 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0474 -4.0248 0.3544 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2608 -1.3124 -0.2251 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4856 -1.3365 0.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3978 -3.6160 0.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3392 0.5608 2.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5864 -1.5411 -1.6618 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8926 -1.0957 3.0963 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1003 -3.1344 -0.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7763 -2.9449 1.6983 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4886 -4.1307 1.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2809 -2.3890 1.3606 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4674 -3.0206 -0.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 14 2 0 0 0 0 3 28 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 2 0 0 0 0 6 14 1 0 0 0 0 6 22 1 0 0 0 0 6 40 1 0 0 0 0 7 18 1 0 0 0 0 7 28 1 0 0 0 0 7 45 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 33 1 0 0 0 0 9 11 1 0 0 0 0 9 16 2 0 0 0 0 10 12 1 0 0 0 0 11 17 2 0 0 0 0 12 15 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 15 18 1 0 0 0 0 15 21 2 0 0 0 0 16 19 1 0 0 0 0 16 37 1 0 0 0 0 17 20 1 0 0 0 0 17 38 1 0 0 0 0 18 23 2 0 0 0 0 19 20 2 0 0 0 0 19 39 1 0 0 0 0 20 41 1 0 0 0 0 21 24 1 0 0 0 0 21 42 1 0 0 0 0 22 26 2 0 0 0 0 22 27 1 0 0 0 0 23 25 1 0 0 0 0 23 43 1 0 0 0 0 24 25 2 0 0 0 0 24 44 1 0 0 0 0 25 46 1 0 0 0 0 26 29 1 0 0 0 0 26 47 1 0 0 0 0 27 30 2 0 0 0 0 27 48 1 0 0 0 0 28 32 1 0 0 0 0 29 31 2 0 0 0 0 29 49 1 0 0 0 0 30 31 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 32 52 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 M END > 50746445 > 1 > 1 30 46 40 23 39 14 44 42 15 34 45 26 32 38 43 36 9 11 47 20 18 31 25 12 3 24 13 29 16 7 17 27 41 33 6 22 21 8 4 19 28 10 48 5 37 2 35 > 46 1 -0.57 10 0.63 11 0.18 12 0.36 14 0.57 15 0.09 16 -0.15 17 -0.15 18 0.12 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.12 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.57 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 0.06 37 0.15 38 0.15 39 0.15 4 -0.48 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 45 0.37 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.63 50 0.15 51 0.15 6 -0.55 7 -0.55 8 0.36 9 0.12 > 7 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 donor 1 7 donor 6 15 18 21 23 24 25 rings 6 22 26 27 29 30 31 rings 6 4 5 9 10 11 12 rings 6 9 11 16 17 19 20 rings > 32 > 0 > 1 > 0 > 0 > 0 > 1 > 10 > 0306544D00000001 > 116.6058 > 50.777 > 10675989 125 16316651629392913556 10794284 68 17772504285594860472 12156800 1 16394432262910100543 12633257 1 17906439275385574897 12786520 15 17983333406774474595 12788726 201 18269009617561847646 13103583 49 18130241375647890003 13135754 10 17838639767759053758 13402501 40 18186803573685684891 13533116 47 18195532721695832139 13583140 156 18271240651314580445 150020 26 17825975850797938907 15324884 4 17825079723093474837 19315092 285 17986677185080324763 20775530 9 18187367606033830795 21133410 38 17406841052181282243 21756936 100 16330758994621740249 23559900 14 18041558157008240573 3737641 26 18410862053267016630 392239 28 18339919325660477354 463206 1 18335993033804313915 469060 322 15868897680679600899 484985 159 17903357004969234130 50150288 127 17340687401332638648 5309563 4 18412542102665782267 550186 83 16539411838813473929 57527358 35 14689748756812659640 581034 39 16893718821992698724 86090 222 17895758542409089835 > 621.01 8.33 6.4 2.16 3.34 4.02 1.43 -9.93 -2.45 -2.63 -3.61 1.54 1.86 1.44 > 1360.149 > 331.9 > 2 5 10 $$$$