2811254 -OEChem-09192601263D 52 55 0 0 0 0 0 0 0999 V2000 -3.1877 -2.5586 0.4736 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1363 1.9379 -0.3977 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0509 -0.7103 -0.0151 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3429 1.8450 -0.2731 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4376 0.0198 -0.0719 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3651 -1.8466 0.1959 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0013 1.7974 -0.3246 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2592 0.3858 -0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7961 1.7401 -0.4418 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9998 -0.0877 -0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8910 -0.2697 0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0346 2.5319 0.8579 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9382 0.6372 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7300 0.5093 -0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2209 0.7268 -0.2157 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0918 -1.4461 0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4452 -0.7363 -0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1765 -1.6209 0.3486 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2801 0.2717 0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6222 3.9099 0.5984 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5159 -2.0085 0.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0107 3.1115 -0.4661 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5483 -1.0768 0.3562 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1497 -0.5399 1.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1113 -0.9585 -1.2316 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5442 -0.5661 1.1295 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5058 -0.9847 -1.2495 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2224 -0.7886 -0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7808 -3.2249 -0.7167 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7388 1.6859 -1.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1274 2.3078 -1.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0875 2.6443 1.3998 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7091 1.9807 1.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3235 -2.1915 0.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3871 -0.9795 0.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0836 0.9937 0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7708 4.4435 1.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5908 3.8329 0.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9539 4.5078 -0.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7613 -3.0488 0.6794 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2698 3.8911 -0.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6856 3.0189 -1.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5680 3.3487 0.4434 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5795 -1.4042 0.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6337 -0.3692 2.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5645 -1.1124 -2.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1021 -0.4141 2.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0338 -1.1577 -2.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3081 -0.8091 -0.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5909 -3.8580 -1.0922 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9232 -3.8601 -0.4786 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4806 -2.5077 -1.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 29 1 0 0 0 0 2 15 2 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 17 1 0 0 0 0 4 7 1 0 0 0 0 4 13 1 0 0 0 0 4 22 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 35 1 0 0 0 0 6 16 2 0 0 0 0 7 14 2 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 9 12 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 11 18 1 0 0 0 0 12 20 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 19 1 0 0 0 0 16 34 1 0 0 0 0 17 24 2 0 0 0 0 17 25 1 0 0 0 0 18 21 2 0 0 0 0 19 23 2 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 23 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 24 26 1 0 0 0 0 24 45 1 0 0 0 0 25 27 2 0 0 0 0 25 46 1 0 0 0 0 26 28 2 0 0 0 0 26 47 1 0 0 0 0 27 28 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 M END > 2811254 > 0.8 > 1 26 22 29 15 25 27 21 17 18 28 19 16 20 14 23 10 2 9 24 8 11 12 3 4 13 5 7 6 > 36 1 -0.36 10 -0.09 13 -0.15 14 0.35 15 0.72 16 0.14 17 -0.02 18 0.08 19 -0.15 2 -0.57 21 -0.15 22 0.26 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.28 3 0.59 34 0.15 35 0.37 36 0.15 4 0.31 40 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.49 6 -0.71 7 -0.71 8 -0.33 9 0.18 > 7 > 9 1 1 acceptor 1 2 acceptor 1 20 hydrophobe 1 5 donor 1 6 acceptor 5 3 6 8 10 16 rings 5 4 7 11 13 14 rings 6 11 13 18 19 21 23 rings 6 17 24 25 26 27 28 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 002AE57600000001 > 88.4084 > 45.763 > 10 15 18272080622352745818 10050765 1 18195807586332433934 10299344 5 17821732715135344946 10319926 262 18410846664104088641 10411042 1 18191872447893544011 11315181 36 18040157310190107725 11524674 6 17632857525405734199 12166972 35 18187651322846638100 12236239 1 17748829592476708582 12516196 113 18272651233815555960 12616971 3 17846493772590149853 12838862 33 18336811027863862847 14849402 71 18337955705363156920 14955137 171 18131351895772873332 15183329 4 18260269637538515818 15361156 5 18262809599772489103 15927050 60 17909266124929894772 17844677 252 18411423924967765073 18681886 176 18342452651800524554 20028762 73 18343584066425016830 21033648 29 17202183163170083864 21267235 1 18336273400805484131 21315763 129 18410009935829314121 21709351 56 18412537708666098132 21792934 111 18409165529070685529 23081809 10 17385446492749089798 23522609 53 17533242811385212820 23559900 14 18412820283191580545 24771293 8 18057867217547508848 249057 3 18409729539327283805 3004659 81 18260268568091327627 335352 9 18335138679768876549 3383291 50 18409731803065725595 3411729 13 18265610074044496800 350125 39 18409449219538032852 397830 11 17916854854962746426 4073 2 18113623421151020386 4214541 1 18408604739032035717 5104073 3 18337958986459033337 59755656 215 18340770351728853430 59755656 520 16732985344839844683 7495541 125 18335139800191117300 > 560.16 18.91 3.36 0.92 4.1 2.13 -0.01 -4.46 0.8 -1.56 0.06 1.11 -0.1 1.35 > 1225.076 > 307.9 > 2 5 10 $$$$