54690422 -OEChem-03282407313D 51 53 0 0 0 0 0 0 0999 V2000 -1.6996 -2.5299 0.2461 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4172 1.2738 -1.7061 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3251 0.3029 -2.2120 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9720 0.5222 2.5896 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7634 -0.4280 -0.8887 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7576 0.2480 0.1024 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6614 1.2044 -0.9358 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6701 0.9411 -0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9915 0.2722 -1.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9436 1.6953 -0.4677 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5650 2.4034 0.7389 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8614 -1.7056 -0.2566 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6868 -2.3823 0.1071 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5347 0.1736 -1.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8257 3.1984 0.3927 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7089 -0.5680 -0.7671 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6248 -1.7693 -0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1070 -2.3041 0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7864 -3.6414 0.7307 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4067 3.9612 1.5731 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1879 -3.5519 0.6302 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0273 -4.2210 0.9900 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0221 0.0448 -1.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0528 0.8116 0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6176 0.9279 1.4656 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8890 1.4828 1.5601 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8962 1.7391 -0.8045 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5474 1.8988 0.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9137 0.2161 0.7128 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9632 1.6467 0.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6651 -0.4129 -1.7895 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7497 1.0477 -1.9992 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6684 0.9934 -0.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7070 2.4338 -1.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8242 3.0842 1.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8086 1.6626 1.5105 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5881 2.5156 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5961 3.9125 -0.4073 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0501 -1.8386 -0.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0911 -4.2154 1.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6837 4.6836 1.9650 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6815 3.2770 2.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3045 4.5079 1.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1578 -3.9995 0.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0844 -5.1946 1.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5376 -2.8196 1.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3399 -0.0244 0.9902 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3776 1.5971 2.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3665 2.0475 -1.7324 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5388 2.3342 0.4577 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5399 0.6921 3.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 46 1 0 0 0 0 2 14 2 0 0 0 0 3 23 2 0 0 0 0 4 25 1 0 0 0 0 4 51 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 6 47 1 0 0 0 0 7 24 1 0 0 0 0 7 27 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 15 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 18 2 0 0 0 0 13 17 1 0 0 0 0 13 19 2 0 0 0 0 14 16 1 0 0 0 0 15 20 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 17 2 0 0 0 0 16 23 1 0 0 0 0 18 21 1 0 0 0 0 18 39 1 0 0 0 0 19 22 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 22 2 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 28 2 0 0 0 0 26 48 1 0 0 0 0 27 28 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 M END > 54690422 > 1 > 2 46 35 42 52 31 58 83 60 85 64 25 82 7 54 53 24 57 63 77 67 79 65 47 39 23 78 41 51 59 19 30 71 37 87 74 32 34 70 68 76 86 38 13 16 80 72 20 56 69 36 73 9 55 21 44 43 66 11 18 6 61 33 81 75 22 40 14 84 45 15 27 26 8 12 49 10 28 3 50 62 48 17 29 1 4 5 > 33 1 -0.53 12 0.12 13 0.03 14 0.62 16 0.03 17 0.05 18 -0.15 19 -0.15 2 -0.57 21 -0.15 22 -0.15 23 0.62 24 0.43 25 0.08 26 -0.15 27 0.16 28 -0.15 3 -0.57 39 0.15 4 -0.53 40 0.15 44 0.15 45 0.15 46 0.45 47 0.37 48 0.15 49 0.15 5 -0.48 50 0.15 51 0.45 6 -0.55 7 -0.62 9 0.3 > 8 > 11 1 1 donor 1 2 acceptor 1 20 hydrophobe 1 3 acceptor 1 4 donor 1 6 donor 1 7 acceptor 4 8 10 11 15 hydrophobe 6 12 13 18 19 21 22 rings 6 5 12 13 14 16 17 rings 6 7 24 25 26 27 28 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 22 > 0342827600000002 > 75.5678 > 55.854 > 10006869 2 18127971914760729261 11059845 2 12830584283148849079 11112241 14 18407763629705809009 11135609 127 18194392296267941589 11135609 201 18270399524154174778 11578080 2 18413111683774578058 12236239 1 17915450598473486503 12390115 104 18267029530206050422 12422481 6 17676206888053304462 12596602 18 18202571653244255395 12988421 55 18263346131935863300 13402501 40 17097792162207447699 13533116 47 18117286856882986459 13540713 4 17533205371785450365 13540713 5 18270097089832687222 13955234 65 18190180087931805834 14415360 78 18122605400353479308 14565420 104 18410013238912028296 14739800 52 18130501959529600816 14790565 3 17536346908323334172 15320294 125 13767921343215968513 15475509 35 16154551948453789946 15475509 84 17906737994592882937 15684973 49 18051983816299156662 17913733 40 18334577931967976956 19438510 23 17988364866450813432 1979834 28 17968106295467318084 21033648 29 18335426833013881724 22122407 14 18126016957870426881 22182313 1 17459180785815822935 23559900 14 16951988145592975423 23845131 108 18334297595189859354 24180151 40 17973699644774354962 249999 5 18335139739935124114 283562 15 18049151473740038390 2838139 119 17203058434460935560 3178227 256 18187927219536206234 3411729 13 18410573964056474822 3421961 26 17897172312277127047 38570 142 18201168701960927764 5104073 3 18260550030210127883 5385378 56 18335419050464199148 563151 74 18408610244847696073 6679774 75 17385452038180266626 9896288 288 17900260008049656762 > 537.81 16.07 4.97 1.63 0.43 3.14 -0.21 -25.47 -6.66 9.68 -2.5 -1.21 -0.66 0.81 > 1146.86 > 295.7 > 2 5 10 $$$$