107720 -OEChem-05122405413D 53 56 0 1 0 0 0 0 0999 V2000 6.9549 -3.3744 -1.7946 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.1477 1.0409 0.1935 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.7344 -0.1215 -0.7588 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.4304 1.1204 -1.9969 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7662 1.7352 1.6663 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0864 3.5202 -0.0453 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8097 2.4403 -1.6393 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4308 1.9477 0.9120 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1668 -1.1510 2.4086 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8537 -2.6659 1.0337 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6002 -0.7930 -1.0585 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3103 -0.0329 0.1236 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6490 0.9252 0.8474 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3585 -0.3756 0.8615 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3498 1.3485 0.4451 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7886 0.8125 0.6196 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5811 0.1375 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7811 -0.4431 -0.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4934 -0.8404 -0.5601 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3662 2.4783 -0.5503 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3716 2.0056 1.5172 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8649 -1.2195 -0.5795 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2253 -1.9959 -1.2674 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6272 -2.3880 -1.3118 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3178 -2.7732 -1.6514 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7586 0.9111 0.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1843 4.6684 -0.8939 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7141 -0.4825 0.3662 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7098 -1.5053 1.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1695 0.3975 -0.6156 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5650 -1.4666 0.8695 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4756 0.2937 -1.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8712 -1.5704 0.3913 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3265 -0.6903 -0.5903 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9181 -2.2192 2.9957 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4666 0.3259 -0.9062 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5594 1.4968 0.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0019 0.5692 1.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9381 2.1464 2.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2138 2.9357 0.9590 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8722 -0.9250 -0.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2140 -2.2936 -1.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1422 -3.6869 -2.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6854 4.4052 -1.8304 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1897 5.0802 -1.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7815 5.4238 -0.3763 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5265 1.1442 -1.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2554 -2.1506 1.6541 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8122 0.9736 -1.8716 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5317 -2.3348 0.7915 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2447 -2.9411 3.4671 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5400 -2.7049 2.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5700 -1.7930 3.7628 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 36 1 0 0 0 0 3 36 1 0 0 0 0 4 36 1 0 0 0 0 5 15 1 0 0 0 0 5 21 1 0 0 0 0 6 20 1 0 0 0 0 6 27 1 0 0 0 0 7 20 2 0 0 0 0 8 26 2 0 0 0 0 9 29 1 0 0 0 0 9 35 1 0 0 0 0 10 29 2 0 0 0 0 11 34 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 17 2 0 0 0 0 13 21 1 0 0 0 0 13 26 1 0 0 0 0 14 26 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 20 1 0 0 0 0 16 18 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 19 1 0 0 0 0 18 19 2 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 24 2 0 0 0 0 22 41 1 0 0 0 0 23 25 2 0 0 0 0 23 42 1 0 0 0 0 24 25 1 0 0 0 0 25 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 30 32 1 0 0 0 0 30 47 1 0 0 0 0 31 33 2 0 0 0 0 31 48 1 0 0 0 0 32 34 2 0 0 0 0 32 49 1 0 0 0 0 33 34 1 0 0 0 0 33 50 1 0 0 0 0 35 51 1 0 0 0 0 35 52 1 0 0 0 0 35 53 1 0 0 0 0 M END > 107720 > 1 > 1 7 31 46 20 43 27 36 29 16 25 35 6 23 39 17 10 44 22 26 30 47 13 28 21 41 24 14 11 37 18 15 19 45 8 3 9 32 42 48 40 34 33 38 5 4 2 12 > 43 1 -0.18 10 -0.57 11 -0.36 12 -0.51 13 -0.3 14 -0.24 15 0.4 16 0.14 17 0.3 18 -0.14 19 0.09 2 -0.34 20 0.66 21 0.58 22 -0.15 23 -0.15 24 0.18 25 -0.15 26 0.69 27 0.28 28 0.12 29 0.78 3 -0.34 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.08 35 0.28 36 1.3 4 -0.34 41 0.15 42 0.15 43 0.15 47 0.15 48 0.15 49 0.15 5 -0.56 50 0.15 6 -0.43 7 -0.57 8 -0.57 9 -0.43 > 9.8 > 10 1 10 acceptor 1 11 acceptor 1 12 acceptor 1 5 acceptor 1 7 acceptor 1 8 acceptor 5 15 16 17 18 19 rings 6 18 19 22 23 24 25 rings 6 28 30 31 32 33 34 rings 6 5 12 13 15 17 21 rings > 36 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 0001A4C800000001 > 135.8183 > 50.963 > 10554248 39 18341613745871855917 10675989 125 18187641431536734712 10693767 8 18059846264645617807 10835480 77 18337389460610234545 11135609 127 18270390732325055445 11135926 11 18124901172695955424 11720765 8 18272930523123814448 11828532 37 17749400307667781987 11966995 178 18040711447271687845 12107698 1 18342460292146339590 12166972 35 17917716773484695394 12202916 173 18341896243473704918 13533116 47 18059856181539864048 13540713 4 17897744269003640018 13540713 5 17844554174382065680 14068700 675 17988086561450065370 14931854 50 18189066313171495638 15082195 135 18339933692484708012 15119646 104 17632863005778221743 15183329 4 18272368647165073571 15320294 125 16343129234793364198 19304144 158 17973157623684610141 19315092 285 17060059182469052986 20505436 4 12468652646455345144 20715895 44 18260262001181498720 20775438 99 17985524870529038990 21033648 29 17313948657108620120 21344244 181 18412546518061519923 221357 26 18341611486344258109 22393880 68 18334286591995161355 23559900 14 18410017658691832170 23569914 152 17478311056211427231 24771750 20 17396710152058616509 25269216 80 16443647786581127579 27425 322 18042961158871684039 3004659 81 18413386523010510771 34797466 226 18261106422386440637 376196 1 17684368739282406888 4015057 19 18338535092187088018 4066623 53 17749108864531239188 4403749 210 17547571939514599048 44802255 64 17036167095719751828 46194498 28 18335417985064858204 463206 1 17917991719684082438 513532 50 18200014231699823002 57527295 17 18048325453150458202 59682541 52 18201719574149710503 59755656 215 18260265214181279563 6695519 79 17407136812081089656 9658208 31 17313671554445540955 > 664.88 18.83 3.89 1.94 33.06 2.68 -0.86 -5.24 12.75 -8.95 1.07 -0.17 -0.83 2.32 > 1450.264 > 364 > 2 5 10 $$$$