54734335 -OEChem-05042409433D 45 47 0 0 0 0 0 0 0999 V2000 -3.5775 1.8490 0.9965 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0476 1.1266 -1.7365 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0433 -2.6044 1.1099 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0591 -2.4515 -1.0209 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5922 2.3838 1.8910 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2233 1.6309 1.4807 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6463 -1.0202 0.7339 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8976 -0.4555 -0.0939 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5120 2.8160 -0.4094 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0700 0.1710 0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1890 0.8790 -0.6941 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3702 0.6295 0.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8282 0.3487 -0.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4368 -0.8007 -0.3172 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3275 -0.1107 1.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6424 2.0684 -1.2845 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3889 -1.5555 0.5668 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8038 1.8119 -0.2289 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9410 2.5307 -1.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9207 -1.3397 -0.5219 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3011 -0.6400 -0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1731 0.3423 0.3318 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8074 -1.8296 -0.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9105 -1.3292 0.5779 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5515 0.1351 0.2773 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1857 -2.0370 -0.7154 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0578 -1.0545 -0.2463 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2134 -1.4946 0.3234 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2847 -1.5290 1.3351 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1354 0.5619 1.5622 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8381 -0.4027 2.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9982 2.6568 -1.9334 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8102 2.1874 -0.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2776 3.4531 -1.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5780 0.4263 0.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2043 -2.6394 -1.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2524 0.8870 0.6285 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2351 -2.1358 0.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8201 0.7019 -1.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5814 -2.9626 -1.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1310 -1.2154 -0.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2022 3.5712 -0.5021 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5846 3.0518 -0.7833 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5699 -2.4030 -0.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9424 -0.7336 0.5788 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 9 1 0 0 0 0 1 22 1 0 0 0 0 2 13 1 0 0 0 0 2 39 1 0 0 0 0 3 17 2 0 0 0 0 4 20 2 0 0 0 0 7 10 1 0 0 0 0 7 17 1 0 0 0 0 7 29 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 35 1 0 0 0 0 9 42 1 0 0 0 0 9 43 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 13 1 0 0 0 0 11 16 2 0 0 0 0 12 15 1 0 0 0 0 12 18 1 0 0 0 0 13 14 2 0 0 0 0 14 17 1 0 0 0 0 14 20 1 0 0 0 0 15 24 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 19 1 0 0 0 0 16 32 1 0 0 0 0 18 19 2 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 25 2 0 0 0 0 23 26 1 0 0 0 0 23 36 1 0 0 0 0 24 28 2 0 0 0 0 24 38 1 0 0 0 0 25 27 1 0 0 0 0 25 37 1 0 0 0 0 26 27 2 0 0 0 0 26 40 1 0 0 0 0 27 41 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 M END > 54734335 > 0.8 > 1 66 39 64 33 32 30 15 43 70 50 61 57 13 25 45 20 27 54 67 68 2 17 49 60 29 63 16 10 69 73 72 28 47 71 40 31 52 42 51 35 37 56 24 44 48 59 14 36 19 21 53 62 7 55 65 9 22 58 5 38 41 34 12 46 23 11 3 18 4 6 8 26 > 43 1 1.45 10 0.12 11 0.03 12 -0.14 13 0.05 14 0.03 15 0.28 16 -0.15 17 0.62 18 -0.15 19 -0.15 2 -0.53 20 0.62 21 0.12 22 -0.01 23 -0.15 24 -0.29 25 -0.15 26 -0.15 27 -0.15 28 -0.3 29 0.37 3 -0.57 32 0.15 33 0.15 34 0.15 35 0.37 36 0.15 37 0.15 38 0.15 39 0.45 4 -0.57 40 0.15 41 0.15 42 0.42 43 0.42 44 0.15 45 0.15 5 -0.65 6 -0.65 7 -0.55 8 -0.55 9 -0.98 > 6 > 12 1 2 donor 1 28 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 1 9 donor 6 10 11 12 16 18 19 rings 6 21 22 23 25 26 27 rings 6 7 10 11 13 14 17 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 36 > 03432DFF00000001 > 69.4168 > 60.942 > 10670039 82 18341346560061708036 12107183 9 17978227154172444827 12166972 35 18410009953330982416 12236239 1 18410008879409615319 12403260 363 18341895246476029669 12422481 6 18189329083343430108 12467345 10 18413106139145482042 12596602 18 18114179800015371347 12788726 201 18131078151805666177 13533116 47 18337950199161504392 13914758 101 17821999892551023373 14117953 113 18337387141839501029 14251764 18 18409164437963959906 14341114 328 18341621433742132505 14739800 52 17986105447502925376 14849402 71 18335987575328187092 15021287 119 18187364320563008732 15183329 4 18411145736247281918 15475509 8 18266755597540441598 1577012 14 18411140276600173397 17349148 13 17967814976736664413 17818456 19 18343021108044274934 19377110 9 18339372932969343627 20028762 73 18410289207968109662 20511986 3 18337378410107560517 20715895 44 17904478499158119861 20739085 24 17749394784434714012 21033648 29 15769785636725642473 21033650 10 17914646987958237252 21065198 48 18410295839086021124 21267235 1 18260266356357704838 21315764 268 18271516593745841864 23402539 116 18059851818227670583 23522609 53 18116177514328947284 23559900 14 17558842680268634719 23569917 315 18410857689428607871 23569943 247 17898278412981471826 335352 9 18259701229626082366 350125 39 18333446535078093172 3633792 109 18188194443632080983 392239 28 18131357444559585337 474 4 18186804724461866515 5104073 3 18335706095275002000 54446538 1 18411135840035970146 6299153 45 18339925909465683234 9849439 229 17270055904553475441 9965369 4 18411416198273834386 9981440 41 18342747304022340187 > 535.79 15.49 2.91 1.28 4.23 0.73 0.12 -2.08 2.75 -0.56 -0.06 -0.18 0.5 -2.9 > 1154.084 > 294.4 > 2 5 10 $$$$