31899713 -OEChem-05032419503D 53 54 0 1 0 0 0 0 0999 V2000 1.4084 -1.4429 -0.2203 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.3310 -1.9567 0.9974 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3054 -2.0695 0.5799 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0666 2.7829 -0.1547 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2414 -1.2048 0.1835 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0228 3.3012 0.9424 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0745 -2.7073 -1.1125 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8633 -0.6613 -0.3861 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7099 0.1324 0.1595 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1389 -1.2920 0.3192 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6480 0.0707 -0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8785 -1.7173 -0.4493 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5352 1.1217 -0.1641 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3120 0.6283 -0.9296 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2291 -2.3538 0.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5885 -0.9502 0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7027 0.0931 0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6496 1.0907 0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9719 0.5874 -0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9853 -0.7756 -0.2366 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3023 2.4720 0.3562 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1920 1.4330 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0969 -1.6482 -0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3917 4.1295 0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4269 -1.9962 0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7629 4.2624 -0.6206 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5531 -1.3295 0.8108 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8802 -1.1718 1.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4784 0.4240 0.4421 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0342 -0.0274 -1.2027 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4913 -2.6562 -0.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1047 -1.8921 -1.5084 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9009 2.0550 -0.6061 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2561 1.3388 0.8743 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5674 0.4617 -1.9835 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5284 1.3835 -0.9204 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8690 -3.3213 0.5672 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5641 -2.4710 -0.8338 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0903 1.0663 0.2658 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0110 -2.6463 0.9102 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6257 1.4402 1.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9497 1.0820 -0.7106 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9863 2.4671 -0.2936 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4430 4.3731 1.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3096 4.8099 -0.4883 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2427 -2.9963 0.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6904 -2.0778 -1.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7454 3.9414 -1.6671 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4849 3.6261 -0.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1149 5.2966 -0.5716 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7326 -0.3200 0.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2935 -1.2244 1.8694 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4771 -1.9085 0.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 20 1 0 0 0 0 2 15 1 0 0 0 0 2 40 1 0 0 0 0 3 16 2 0 0 0 0 4 21 1 0 0 0 0 4 24 1 0 0 0 0 5 23 1 0 0 0 0 5 25 1 0 0 0 0 6 21 2 0 0 0 0 7 23 2 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 8 16 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 9 39 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 28 1 0 0 0 0 11 13 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 14 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 23 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 24 26 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 27 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 M END > 31899713 > 1 > 1 25 23 11 19 16 20 26 6 30 9 28 21 7 17 29 22 12 5 8 4 14 13 10 3 18 2 24 15 27 > 24 1 -0.08 12 0.3 14 0.3 15 0.28 16 0.69 17 0.1 18 -0.09 19 -0.18 2 -0.68 20 -0.05 21 0.81 22 0.18 23 0.81 24 0.28 25 0.28 3 -0.57 39 0.37 4 -0.43 40 0.4 5 -0.43 6 -0.57 7 -0.57 8 -0.66 9 -0.49 > 11.2 > 8 1 2 acceptor 1 2 donor 1 3 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 5 1 17 18 19 20 rings 6 8 10 11 12 13 14 rings > 27 > 1 > 0 > 0 > 0 > 0 > 1 > 14 > 01E6C04100000001 > 56.5378 > 40.598 > 10411042 1 18410293613986623304 10688039 33 18334013895293293749 11578080 2 13913765002615374668 11646440 116 18413673504473288810 12107183 9 18271538498848723809 12166972 35 17894916243102036484 12516196 113 18413388726898848506 12645989 146 18339642351804672711 12788726 201 18263921034603687754 13673619 4 18186805790162551263 13685833 64 18410013238875566034 138480 1 14952090521597320101 14341114 176 18339929307254072015 14790565 3 16901026687815598744 14866123 147 18052823542382208537 15081414 286 18338514252320803221 15196674 1 18410573994079073917 15927050 60 17695623340620319604 16087824 20 18122624956099265413 17844677 252 18341620334636439827 21049683 271 18337399347936180164 21236236 1 18197212551734416684 21267235 1 18411705374512275494 21478907 32 18339361859900342016 221357 26 18408602587105571575 23559900 14 18340480192000677001 3004659 81 18186801375110308998 335352 9 18411133598627693781 3421961 26 18341893042957333760 350125 39 18341047437776391088 5104073 3 18342174466615632865 8863177 126 18116160037706197067 9709674 26 18192712469701209339 > 514.32 16.11 4.39 0.81 0.01 5.54 0.02 -16 -2.4 0.76 0.04 0.01 -0.08 1.3 > 1043.405 > 300.1 > 2 5 10 $$$$