44143832 -OEChem-04242423393D 45 48 0 0 0 0 0 0 0999 V2000 8.2241 1.3880 1.6470 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9819 1.3033 0.4414 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.1779 -2.0522 1.4161 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.8907 -1.2393 2.4806 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.1835 -2.3070 0.6157 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0946 2.4999 -0.3693 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6072 1.3495 1.8411 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3506 0.5747 0.2520 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7974 -2.5522 -1.3932 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1643 1.0981 -2.0736 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7476 0.0748 -0.0261 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8099 0.2790 -0.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5369 0.5118 0.3724 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1805 -0.9403 -0.9053 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6860 -0.7265 -0.2411 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5664 -1.4630 -0.8736 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4894 0.7354 -0.4016 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4836 -0.0430 -1.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1886 -1.7143 -1.5274 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1345 -1.2675 -1.5845 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6204 1.1733 0.9579 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8605 0.4209 -1.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9634 -1.3072 -0.2611 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1263 0.5250 -0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8817 0.5855 0.9305 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0535 -0.6545 0.3214 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2086 -0.1272 0.4755 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6361 1.7034 -0.6636 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2790 -0.7367 1.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9936 1.6872 -0.4417 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3623 -1.3861 1.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0826 2.6073 -0.7981 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2195 1.6923 0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4221 -2.6759 -1.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8841 -1.8864 -2.0714 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4800 2.1417 1.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1374 -2.2741 -0.7272 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0313 -1.1286 0.2907 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0962 2.4845 -1.1795 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2128 -1.7851 0.8074 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8710 -0.5451 2.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2647 -0.4288 1.3811 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8252 2.1007 -1.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5838 2.9769 0.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7044 3.4707 -1.3543 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 6 2 0 0 0 0 2 7 2 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 31 1 0 0 0 0 4 31 1 0 0 0 0 5 31 1 0 0 0 0 8 27 1 0 0 0 0 8 30 1 0 0 0 0 9 16 2 0 0 0 0 10 22 2 0 0 0 0 11 22 1 0 0 0 0 11 24 1 0 0 0 0 11 29 1 0 0 0 0 12 14 2 0 0 0 0 12 17 1 0 0 0 0 13 15 2 0 0 0 0 13 21 1 0 0 0 0 14 16 1 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 23 1 0 0 0 0 17 18 2 0 0 0 0 17 33 1 0 0 0 0 18 20 1 0 0 0 0 18 22 1 0 0 0 0 19 20 2 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 21 25 2 0 0 0 0 21 36 1 0 0 0 0 23 26 2 0 0 0 0 23 37 1 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 25 26 1 0 0 0 0 26 38 1 0 0 0 0 27 31 1 0 0 0 0 28 30 2 0 0 0 0 28 39 1 0 0 0 0 29 40 1 0 0 0 0 29 41 1 0 0 0 0 29 42 1 0 0 0 0 30 32 1 0 0 0 0 32 43 1 0 0 0 0 32 44 1 0 0 0 0 32 45 1 0 0 0 0 M END > 44143832 > 0.8 > 12 36 29 38 41 30 6 25 13 2 21 37 33 31 42 8 35 20 1 40 28 34 27 23 32 17 9 44 10 26 39 19 22 14 24 43 18 16 3 11 15 5 4 7 > 39 1 -0.18 10 -0.57 11 -0.42 12 -0.01 13 -0.01 14 0.09 15 0.09 16 0.4 17 -0.15 18 0.09 19 -0.15 2 1.32 20 -0.15 21 -0.15 22 0.54 23 -0.15 24 0.06 25 0.18 26 -0.15 27 -0.04 28 -0.15 29 0.3 3 -0.34 30 -0.04 31 1.2 32 0.18 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.34 5 -0.34 6 -0.65 7 -0.65 8 -0.28 9 -0.57 > 4 > 9 1 10 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 5 8 24 27 28 30 rings 6 12 14 17 18 19 20 rings 6 13 15 21 23 25 26 rings 6 2 12 13 14 15 16 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 02A194D80000000C > 79.8698 > 45.718 > 10 15 18413103974856309570 10299344 5 16370725915893942704 10319926 262 18186523215468367289 10411042 1 17411907172792586854 10835480 77 18342737373888815085 10906281 52 16630248104064393900 11045977 3 18410016511708801815 11135926 11 13262390055465012648 11545043 162 18261117370183984617 12236239 1 16558745702725482404 12838862 33 17631712925733179624 13690498 29 9078820871856949721 13782708 43 18040154007107510722 14068700 675 16298386880990999708 14849402 71 17346031298748667488 15142383 8 18410849937554885548 15348495 7 18334860545406576113 15475509 35 17532643543858301378 1577012 14 15051738572757665578 17093844 174 18187644696323464729 17913733 40 17989494030063588271 20028762 73 13912599438791223960 21033648 29 18341320150249489961 21130935 74 18335983082359820770 21267235 1 12107788467658739180 21623969 137 18344149189657587822 21756936 100 15554171454090307471 21792934 111 18058154052553175264 21792938 703 14274315772705071048 22122407 14 17489874800358069289 23522609 53 16226917452612145629 23559900 14 18335704910433993421 23569943 247 16341469990396554974 2838139 119 15339120168882277971 312425 54 17821727200143921867 3178227 256 18202285831660583736 335352 9 17918270936335495126 3383291 50 17458918140651452259 394071 54 17561084705258648996 397830 11 18411140268078914382 4073 2 18334298656257212459 4340502 62 18041275487978250426 4403749 210 18342451573780025335 5080951 261 17822839962410899127 5104073 3 18270408165575522723 5364581 5 18262521510841775621 6009941 240 18334294236936565489 9953998 17 18114178623247306781 > 608.12 21.56 2.33 1.63 0.29 0.13 0.41 -6.06 8.1 0.47 -0.22 1.43 0.35 4.07 > 1332.649 > 334.7 > 2 5 10 $$$$