53300451 -OEChem-04242420083D 46 48 0 1 0 0 0 0 0999 V2000 -0.8110 0.8299 -0.5981 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9091 1.6839 -1.2949 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3182 2.5746 0.5986 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4695 0.7368 0.5805 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5550 -1.4675 -2.2237 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7223 -2.9237 2.8881 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8769 -2.1117 -0.4420 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4594 -2.6357 0.8925 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8066 -0.9189 -0.0655 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5247 -1.6891 -0.2050 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1759 -1.0410 1.4217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8115 -0.8879 -0.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4901 -2.3167 1.8534 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8792 -1.5744 -0.9037 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4260 -0.4945 -1.3528 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3802 -0.5434 1.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4871 1.3003 -0.1981 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6092 0.2430 -1.3154 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5634 0.1942 1.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1780 0.5873 -0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7841 1.8211 1.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4992 1.1461 -1.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4914 -2.0499 -3.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4414 1.3786 -0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0931 2.1876 1.3735 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8082 1.5126 -0.8334 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1053 2.0335 0.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5054 2.4249 0.7588 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5455 -2.3135 -1.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7404 -0.2391 2.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2460 -1.1144 1.6346 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0677 -3.4453 0.9667 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9916 -0.7556 -2.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9238 -0.8215 2.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0714 0.5402 -2.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9976 0.4608 2.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0087 1.9556 1.8115 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2884 0.7621 -2.1396 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4991 -3.1374 -3.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4931 -1.6386 -2.9791 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1697 -1.8088 -4.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3116 2.5950 2.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5870 1.3931 -1.5819 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7044 2.3097 1.8298 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2279 1.7944 0.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6799 3.4689 0.4803 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 17 1 0 0 0 0 2 24 1 0 0 0 0 3 24 1 0 0 0 0 4 24 1 0 0 0 0 5 14 1 0 0 0 0 5 23 1 0 0 0 0 6 13 2 0 0 0 0 7 14 2 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 15 18 1 0 0 0 0 15 33 1 0 0 0 0 16 19 2 0 0 0 0 16 34 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 20 2 0 0 0 0 18 35 1 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 21 37 1 0 0 0 0 22 26 2 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 25 27 2 0 0 0 0 25 42 1 0 0 0 0 26 27 1 0 0 0 0 26 43 1 0 0 0 0 27 28 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 M END > 53300451 > 0.8 > 1 13 11 5 14 16 10 15 12 9 7 8 6 3 4 2 > 37 1 -0.33 10 0.44 11 0.06 12 -0.14 13 0.57 14 0.66 15 -0.15 16 -0.15 17 0.1 18 -0.15 19 -0.15 2 -0.34 20 -0.14 21 -0.15 22 -0.15 23 0.28 24 1.16 25 -0.15 26 -0.15 27 -0.14 28 0.14 3 -0.34 32 0.37 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.34 42 0.15 43 0.15 5 -0.43 6 -0.57 7 -0.57 8 -0.73 9 0.29 > 6.8 > 6 1 6 acceptor 1 7 acceptor 1 8 donor 5 8 9 10 11 13 rings 6 12 15 16 18 19 20 rings 6 17 21 22 25 26 27 rings > 28 > 2 > 0 > 0 > 0 > 0 > 1 > 3 > 032D4CE300000001 > 78.071 > 30.447 > 10074138 170 17386859476527649347 10692045 39 18115579336926774034 11049842 53 17558245666840535247 11621639 254 16911420869554712444 11961588 58 18201714033815978469 12390115 104 18410302418685417392 12788726 201 18199450234043796279 12895836 83 17774999077292849205 12895837 130 18200875200902234740 13583140 156 14707195639427282188 14142880 1 18113898303469196823 14251764 38 18124875918077589472 14468879 13 18202290198983142086 14713325 29 18130507534850942079 14840074 17 18341895135324319029 15338160 23 17606139495818721680 17492 54 18200298945488029997 17980427 23 18261392308273576364 19319366 153 18263919956377122291 21033648 29 16951416408352698957 21401589 2 18333734632293046161 21756936 100 18334295396477164314 22149856 69 16955671497416030921 22224240 67 18114187411077591689 22620623 9 17202466948649529487 23558518 356 18048034357188586917 25147074 1 18268127825931417698 2838139 119 18201997694815465936 3472631 163 18343584036011761340 3729539 64 13614245836975122669 38570 142 18338527343718004030 4340502 62 17749963150536814313 46194498 28 15552725613221240385 469060 322 17312816109156724439 474 4 18334573499482521833 5104073 3 17531801502618895400 57527293 21 15069205449179170759 59755656 520 18113336401529967706 6523845 18 17241053094030482494 7288768 16 18186242826907457883 7808743 9 18272365360724061169 9981440 41 18338512045245579738 > 535.67 12.54 3.16 2.13 6.56 0.77 0.14 -14.62 0.52 -1.64 -0.64 -0.89 1.89 -1.51 > 1146.723 > 300.9 > 2 5 10 $$$$