41464369 -OEChem-05072413103D 54 56 0 0 0 0 0 0 0999 V2000 2.0126 -2.2024 -2.0604 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.2058 0.4099 0.7397 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.9319 -0.8964 1.9223 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.2486 1.1574 2.5433 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3837 2.0005 -1.6712 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3683 0.2443 1.6387 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3408 3.9028 -1.0432 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3453 -1.6322 2.5079 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3872 0.5223 3.2117 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7927 1.2507 1.0135 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8561 -3.0765 0.0728 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3236 -3.1043 0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9834 -1.8210 0.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0261 -2.8458 -0.4757 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4942 1.2309 0.4253 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6733 1.6064 -0.9061 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2885 -2.2214 -2.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1505 -2.7234 -0.8139 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8643 0.8061 0.6245 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5896 0.8308 1.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9481 1.5816 -1.4723 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0433 1.1813 -0.7071 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1261 -1.0970 1.7329 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6254 1.0694 2.5419 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6106 -1.8212 -3.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5393 -2.8272 -0.5817 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1333 0.9077 2.3176 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3352 3.3189 -2.2125 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0359 0.3780 1.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9795 -1.9343 -2.7889 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4400 -2.4305 -1.5743 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7482 3.8556 -2.3354 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6781 4.3791 -1.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0147 -3.6047 -0.5038 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1657 -3.8010 1.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9346 -2.0671 1.2043 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1983 -1.1449 -0.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5248 0.5262 2.2255 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1020 1.8615 -2.5109 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0270 1.1656 -1.1679 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5432 1.5514 0.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8863 0.8188 3.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9058 2.1124 2.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2583 -1.4310 -3.9941 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9101 -3.2108 0.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1414 3.2841 -3.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2446 3.9790 -1.5545 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6925 -1.6278 -3.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5083 -2.5086 -1.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7310 4.8592 -2.7743 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3416 3.1902 -2.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0807 4.3970 -0.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7067 5.3952 -1.5059 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2971 3.7125 -1.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 17 1 0 0 0 0 2 29 1 0 0 0 0 3 29 1 0 0 0 0 4 29 1 0 0 0 0 5 16 1 0 0 0 0 5 28 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 23 2 0 0 0 0 9 27 2 0 0 0 0 10 15 1 0 0 0 0 10 27 1 0 0 0 0 10 41 1 0 0 0 0 11 14 2 0 0 0 0 11 18 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 23 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 25 2 0 0 0 0 18 26 2 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 19 29 1 0 0 0 0 20 38 1 0 0 0 0 21 22 2 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 24 27 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 30 1 0 0 0 0 25 44 1 0 0 0 0 26 31 1 0 0 0 0 26 45 1 0 0 0 0 28 32 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 30 31 2 0 0 0 0 30 48 1 0 0 0 0 31 49 1 0 0 0 0 32 50 1 0 0 0 0 32 51 1 0 0 0 0 33 52 1 0 0 0 0 33 53 1 0 0 0 0 33 54 1 0 0 0 0 M END > 41464369 > 1.2 > 1 17 69 65 16 102 34 116 36 91 42 28 84 103 32 94 113 78 58 52 128 15 97 121 2 68 5 38 80 4 75 51 126 47 99 104 46 90 35 20 18 79 109 96 26 111 105 85 125 89 37 88 73 27 41 100 93 23 63 24 76 40 49 122 120 50 19 39 115 107 123 117 82 77 74 33 92 95 21 6 124 30 44 53 118 31 101 64 112 106 98 61 29 86 72 62 67 10 81 60 7 55 25 71 110 12 108 87 114 59 66 119 43 11 48 13 56 127 45 83 22 3 70 57 54 14 9 8 > 41 1 -0.08 10 -0.55 11 -0.57 12 0.18 13 0.06 14 0.2 15 0.12 16 0.08 17 0.04 18 0.23 19 -0.14 2 -0.34 20 -0.15 21 -0.15 22 -0.15 23 0.66 24 0.34 25 -0.15 26 -0.15 27 0.57 28 0.28 29 1.16 3 -0.34 30 -0.15 31 -0.15 32 0.28 33 0.28 38 0.15 39 0.15 4 -0.34 40 0.15 41 0.37 44 0.15 45 0.15 48 0.15 49 0.15 5 -0.36 6 -0.43 7 -0.56 8 -0.57 9 -0.57 > 13 > 9 1 10 donor 1 11 acceptor 1 5 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 5 1 11 14 17 18 rings 6 15 16 19 20 21 22 rings 6 17 18 25 26 30 31 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 0278B23100000001 > 73.1872 > 45.75 > 10032420 55 17314540121560624772 12035759 4 17540233768228261876 12156800 1 16234535144295281250 12422481 6 18059572542681124771 12633257 1 17844228658446769434 12788726 201 17196560526830228177 13642711 20 17024563751051141992 15274700 242 17466230051737172356 15324884 4 18120629380442052336 20600515 1 17905360375522208035 35225 105 17557957783803266549 469060 322 18192120777330933679 > 621.84 6.56 5.34 3.5 2.87 2.54 -0.44 0.25 -4.07 -4.58 4.67 -0.02 0.95 -2.17 > 1311.502 > 353.6 > 2 5 10 $$$$