54690421 -OEChem-04162413133D 50 52 0 0 0 0 0 0 0999 V2000 -1.1497 -2.5325 -0.0432 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5606 1.6955 -1.4428 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0285 0.4847 -2.1839 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0729 0.0734 -0.7661 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5261 0.1028 0.0861 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4920 0.9533 -0.9233 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2202 0.9494 -0.9988 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7707 1.5102 0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9744 2.4192 0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3020 -1.2512 -0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2053 -2.0969 -0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7907 0.5586 -1.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5500 2.9511 1.3707 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3677 -0.3626 -0.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1604 -1.6098 -0.3148 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6008 -1.7310 -0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4341 -3.4019 0.4242 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7267 3.8822 1.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8098 -3.0265 0.4459 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7346 0.1256 -1.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7263 -3.8625 0.6719 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8820 0.4979 0.1939 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5006 0.3978 1.4296 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8311 0.7904 1.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7938 -0.1071 2.6414 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4928 1.2643 0.3977 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7851 1.3256 -0.7919 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9823 0.4166 -1.5791 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9122 1.7871 -1.6362 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9824 2.0838 0.8119 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0562 0.7175 1.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7505 1.8625 -0.4809 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6748 3.2587 -0.5807 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7744 3.4919 1.9256 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8766 2.1154 2.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4905 -1.1341 -0.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6225 -4.1028 0.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1233 4.2500 2.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4247 4.7472 0.5269 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5340 3.3638 0.5989 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8194 -3.3807 0.6324 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8836 -4.8735 1.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0895 -0.2261 0.9429 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9849 -2.9078 0.8381 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3660 0.7340 2.4691 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4489 -1.1353 2.4886 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9411 0.5343 2.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4517 -0.1170 3.5176 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5298 1.5760 0.4484 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2555 1.6878 -1.7001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 44 1 0 0 0 0 2 12 2 0 0 0 0 3 20 2 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 5 20 1 0 0 0 0 5 22 1 0 0 0 0 5 43 1 0 0 0 0 6 22 1 0 0 0 0 6 27 2 0 0 0 0 7 8 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 13 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 16 2 0 0 0 0 11 15 1 0 0 0 0 11 17 2 0 0 0 0 12 14 1 0 0 0 0 13 18 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 15 2 0 0 0 0 14 20 1 0 0 0 0 16 19 1 0 0 0 0 16 36 1 0 0 0 0 17 21 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 21 2 0 0 0 0 19 41 1 0 0 0 0 21 42 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 2 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 27 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 M END > 54690421 > 0.8 > 2 77 31 30 58 90 66 36 50 49 28 29 52 47 83 20 53 79 65 78 7 73 76 92 70 59 35 94 88 13 25 82 57 27 64 17 69 51 41 40 54 68 24 42 14 89 61 87 74 26 39 91 6 80 55 19 37 33 11 56 86 44 63 75 10 48 71 60 8 12 85 84 38 93 9 15 72 45 18 3 4 21 67 16 22 34 32 46 23 1 81 5 62 43 > 32 1 -0.53 10 0.12 11 0.03 12 0.62 14 0.03 15 0.05 16 -0.15 17 -0.15 19 -0.15 2 -0.57 20 0.62 21 -0.15 22 0.43 23 -0.14 24 -0.15 25 0.14 26 -0.15 27 0.16 3 -0.57 36 0.15 37 0.15 4 -0.48 41 0.15 42 0.15 43 0.37 44 0.45 45 0.15 49 0.15 5 -0.55 50 0.15 6 -0.62 7 0.3 > 7 > 9 1 1 donor 1 18 hydrophobe 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 acceptor 6 10 11 16 17 19 21 rings 6 4 10 11 12 14 15 rings 6 6 22 23 24 26 27 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 11 > 0342827500000002 > 77.247 > 45.7 > 10006869 2 18130223744570678585 10319926 262 16660916690960006632 10493431 412 18337670940066236724 11045977 3 17749964236989973275 11059845 2 13264330620715654079 11112241 14 18409168831288457305 11578080 2 18342740766464749098 12236239 1 17845365562539417599 12390115 104 18196658617143982188 12422481 6 17822569503787451248 12596602 18 18060425724732171963 13402501 40 17459764614138467651 13533116 47 18263370200710679995 13540713 4 17823684266332763468 13540713 5 18200008747100809062 13631057 29 18056470897614415463 13955234 65 18336263427754630386 14415360 78 17979895413902527972 14565420 104 18411419544385778168 14739800 52 17917423233401590520 14790565 3 17609524939280980044 14849402 71 18411141308267959128 15420108 30 18339632469148221286 15475509 35 16588579782809895162 15475509 84 18053105012505068776 15927050 60 18339921632116547998 17913733 40 18408885157030008272 19438510 23 17703511112062018216 1979834 28 18113907065096998732 21033648 29 17676485009029997973 21130935 74 18262810575716288467 22122407 14 18127986217502732121 22182313 1 17677319516147154574 23559900 14 17241622627947131599 23845131 108 18336263547887237650 244849 19 17460576057407689431 249999 5 18408884010695759410 283562 15 17834663169457607686 2838139 119 16845024501868515560 3178227 256 18334290934750052914 3411729 13 18411698794648375024 3421961 26 18115312150573033438 38570 142 18131081467214846532 5104073 3 18334860523963603091 5385378 56 18409444791864749976 563151 74 18410860966556037865 58807428 26 18261384607586825410 6679774 75 17603589664831746770 9896288 288 17829325036932234722 > 523.1 14.74 4.23 1.62 8.38 1.64 0.4 -15.95 6.16 -10.32 1.59 1.54 -0.62 1.23 > 1118.562 > 287.5 > 2 5 10 $$$$