53299661 -OEChem-05211305533D 43 46 0 1 0 0 0 0 0999 V2000 -1.6585 -1.2339 0.7022 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8440 1.0400 0.3709 N 0 0 1 0 0 0 0 0 0 0 0 0 -3.5740 2.1627 0.1111 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7767 1.3277 -0.0408 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5455 2.8322 -0.0713 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7534 3.2475 -0.0878 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6008 -1.4427 0.4943 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9396 -0.1426 -0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4321 -0.2567 0.1905 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6065 -1.4997 -0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1155 -1.3480 -0.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5570 1.4684 0.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4325 0.7411 0.1994 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7781 -2.6868 -0.7436 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8320 0.5830 -0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7406 -0.8809 0.2658 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2614 0.3758 -0.2421 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1701 -1.0694 0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1719 1.1584 -0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9931 -1.6677 0.2759 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5647 -0.7203 0.4868 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5843 0.9526 -0.4932 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4068 -1.8543 0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6769 0.1688 -0.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5868 -1.2552 -0.1914 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1559 0.4942 -0.8883 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4123 0.3295 0.8519 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4531 -0.8115 1.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0704 -0.7682 -0.7122 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4114 -2.1660 0.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1660 -1.9696 -1.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5644 -0.9061 0.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3172 -0.6655 -1.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4923 2.3080 0.5102 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6217 -3.3850 0.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8563 -2.5552 -0.8782 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3746 -3.1390 -1.6553 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2255 2.2232 -0.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9118 -2.7302 0.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6753 2.0139 -0.7005 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3633 -2.9195 0.2512 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6616 0.5846 -0.6503 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5091 -1.8261 -0.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 2 12 1 0 0 0 0 3 6 1 0 0 0 0 3 34 1 0 0 0 0 4 13 1 0 0 0 0 4 15 2 0 0 0 0 5 6 2 0 0 0 0 5 12 1 0 0 0 0 7 16 2 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 14 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 13 2 0 0 0 0 13 21 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 17 22 1 0 0 0 0 18 20 2 0 0 0 0 18 23 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 22 24 2 0 0 0 0 22 40 1 0 0 0 0 23 25 2 0 0 0 0 23 41 1 0 0 0 0 24 25 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 M END > 53299661 > 0.8 > 1 2 5 4 3 > 26 1 -0.57 12 0.27 13 0.19 15 0.44 16 0.44 19 -0.14 2 -0.49 20 -0.14 21 0.77 22 -0.15 23 -0.15 24 -0.15 25 -0.15 3 -0.29 34 0.37 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.17 6 -0.06 7 -0.66 9 0.37 > 4.4 > 9 1 1 acceptor 1 14 hydrophobe 1 4 acceptor 1 7 acceptor 1 7 donor 5 2 3 5 6 12 rings 6 15 16 17 18 19 20 rings 6 17 18 22 23 24 25 rings 6 4 7 13 15 16 21 rings > 25 > 0 > 0 > 1 > 0 > 0 > 1 > 6 > 032D49CD00000001 > 118.6307 > 45.791 > 10299344 5 18272374191925992395 10411042 1 18411980304428208497 10595046 47 18408605829784631504 11089746 13 12396302581728712663 11524674 6 15985103029142586215 11963148 33 18342730832427764551 12107183 9 17469600707715713272 12166972 35 17894350007799483101 12236239 1 18413673495619109344 12403260 363 18335425647096642060 12592606 108 18270958068822064935 13631057 29 18412543198019281169 13668630 136 17632867408283250262 13673619 4 17847058909172087067 13862211 1 18411420631044028771 14347332 77 18410570652457361015 14767858 380 18333732455008345127 14931854 50 18040985264258782743 15131766 46 15504648458654712958 15196674 1 18335987454941820248 16087824 20 18338234848937490853 17492 89 18268147543926079950 18681886 176 18411133641587773184 19427546 20 18335419011957829925 200 152 18201438052165704024 20028762 73 18342457040820069623 21130935 74 18198901410723030122 21236236 1 18410859819868360913 21267235 1 18411705391359601403 21315763 28 18409729531053574266 221357 26 18412262848255469152 22224240 67 10159707898060499383 23402539 116 18409729525872513796 23522609 53 18125755406693549337 23559900 14 18409725196551111513 23569943 247 17623302572504553526 283562 15 18336265648573923777 3004659 81 18113893897059350827 335352 9 18333456452811830790 34797466 226 17418097646378141852 350125 39 18410577262296329432 3633792 109 16370990867915175243 4214541 1 18336268929866056168 4325135 7 18411138043285770807 465052 167 18130227155169668815 484989 97 17824550901430703131 5104073 3 18335143030080416856 5969126 39 18412259537326385405 59755656 215 18333450953977416066 7495541 125 17775280573660026528 9709674 26 18336839580511151538 9996256 80 18412829062246820354 > 478.73 18.51 2.71 0.7 11.48 1.24 0.02 -12.34 4.63 3.16 0.15 0.09 -0.11 -1.08 > 1050.276 > 256.8 > 2 5 10 $$$$