403815 -OEChem-10051903033D 47 49 0 0 0 0 0 0 0999 V2000 0.9303 0.4845 -0.5142 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3419 -1.7669 -0.1925 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0836 2.8422 -1.4001 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0787 -2.9722 0.2686 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5767 2.0202 0.6231 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2007 -0.1572 0.0331 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2201 0.5258 -0.7934 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1879 -0.6911 -0.3383 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4389 0.4561 -0.5945 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5810 -0.6620 -0.4363 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7115 0.5726 -0.9018 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4718 1.6756 -1.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0806 1.6422 -0.9518 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5950 -0.6782 -0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4855 -1.9286 0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9870 -1.8456 0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0643 -0.5382 -0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3800 0.9470 0.3964 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2461 0.2167 1.1247 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6414 0.6868 0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8838 -1.6302 -0.4009 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0291 0.8190 0.2864 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2716 -1.4981 -0.3537 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8442 -0.2735 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6662 -1.1526 0.6604 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8777 0.6533 2.4161 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8278 2.2525 2.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0319 1.2779 -1.6787 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0615 -0.3854 -1.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4995 2.5388 -1.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5079 -2.7497 0.4015 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1264 1.9366 0.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0234 1.5489 0.4807 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4772 -2.5945 -0.6943 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7867 -2.5202 0.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8953 -2.3558 -0.5914 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9970 2.8624 -1.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6546 -1.2786 -0.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0311 -1.9176 1.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7004 -1.3527 0.9649 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5223 1.6424 2.7233 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9661 0.7064 2.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6345 -0.0526 3.2167 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5996 -1.0132 -0.1997 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5310 1.5121 2.4018 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8932 2.2236 2.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2710 3.2465 2.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 14 1 0 0 0 0 2 10 1 0 0 0 0 2 35 1 0 0 0 0 3 12 1 0 0 0 0 3 37 1 0 0 0 0 4 15 2 0 0 0 0 5 22 1 0 0 0 0 5 27 1 0 0 0 0 6 24 1 0 0 0 0 6 44 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 9 13 1 0 0 0 0 11 18 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 13 2 0 0 0 0 13 30 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 16 31 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 19 2 0 0 0 0 18 32 1 0 0 0 0 19 25 1 0 0 0 0 19 26 1 0 0 0 0 20 22 1 0 0 0 0 20 33 1 0 0 0 0 21 23 2 0 0 0 0 21 34 1 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 23 36 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 M END > 403815 > 0.8 > 8 32 15 33 17 21 29 3 30 9 7 27 23 4 26 14 28 25 22 1 24 10 18 12 5 31 2 13 19 20 11 16 6 > 36 1 -0.16 10 0.08 11 0.28 12 0.08 13 -0.15 14 0.05 15 0.47 16 -0.14 17 0.03 18 -0.29 19 -0.28 2 -0.53 20 -0.15 21 -0.15 22 0.08 23 -0.15 24 0.08 25 0.14 26 0.14 27 0.28 3 -0.53 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.45 36 0.15 37 0.45 4 -0.57 44 0.45 5 -0.36 6 -0.53 7 -0.14 8 0.09 9 0.08 > 4 > 10 1 1 acceptor 1 2 donor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 donor 3 19 25 26 hydrophobe 6 1 8 9 14 15 16 rings 6 17 20 21 22 23 24 rings 6 7 8 9 10 12 13 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 69 > 0006296700000008 > 89.1492 > 50.775 > 10 15 18040715891671516384 10319926 262 18263342799468289090 10411042 1 17829892384099262123 11456790 92 18201717328409245514 11578080 2 17487321880128454362 11595378 159 17241589677211120852 11646440 116 18409732854762526296 12035758 1 18186812400254175169 12236239 1 14404896986217901366 12390115 104 18268435628888802541 12403259 415 18410284783919283676 12596602 18 18131639972024628219 12670543 26 10159701278998905515 12730499 353 18411138005317029510 12916748 109 18260269616416925374 12925494 130 18121209892575288997 13140716 1 18189907581400047373 13383665 225 18044951305747205508 13533116 47 18200876184845059398 13540713 4 17899981526458786215 13668630 136 14490192687580360098 14341114 176 18411138026327603476 14849402 71 18059296586346928401 14856354 85 16630519661993325453 15183329 4 11599726134621996063 16760501 71 18338800129670497872 18608769 82 18334017215513880058 21033648 29 18335686218362229524 21130935 74 18342179960085396147 21236236 1 18340484560526463527 21267235 1 18260274014495111086 21521721 280 18343865523783319771 21637258 2 14779550127791192827 22122407 14 16988570151025308544 22224240 67 18410577284599185171 23081809 10 16917057863299519365 23559900 14 18411695496609370502 23576562 1 12534758532813350801 23845131 108 17472139471296088597 2747138 104 18113912558760778625 3009799 131 10879989138515198987 3383291 50 17676775352940303499 350125 39 18335424564485185485 3545911 37 18410290299026193092 4073 2 18260829350089052338 4093350 32 16988849389052206820 5104073 3 18116427042483900121 59682541 35 18114187474758127321 > 520.43 18.23 2.43 1.32 1.83 0 -0.6 -4.48 -8.49 0.85 -0.06 -1.58 -0.86 1.86 > 1134.368 > 283.3 > 2 5 10 $$$$