155557 -OEChem-05042415063D 41 42 0 0 0 0 0 0 0999 V2000 1.2662 1.7098 0.6685 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7544 -0.4393 -0.1814 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7819 -0.1738 -0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2608 0.0371 0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4785 0.6466 1.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1099 -1.6701 0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4033 0.2582 -1.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6142 -0.3174 1.1735 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6187 0.5689 -1.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5466 0.4109 0.1581 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2342 -0.1272 1.2458 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2388 0.7589 -1.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8920 0.6111 0.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1926 -0.2605 -0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2005 -1.7070 -0.6834 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6902 1.0049 -0.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9667 -1.3679 0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0728 1.1767 -0.1887 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3493 -1.1961 0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9022 0.0762 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5686 0.5472 0.9813 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1874 0.3239 2.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2362 1.7125 0.9566 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8119 -2.0390 1.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1866 -1.8535 0.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5995 -2.2865 -0.6191 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4870 0.0861 -1.4122 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2571 1.3271 -1.6068 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9957 -0.3133 -2.2532 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1278 -0.7375 2.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1048 0.8560 -1.9975 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7045 -0.4020 2.1544 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7119 1.1792 -1.8549 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8646 -2.1350 -1.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2244 -1.5742 -1.1524 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0950 -2.3969 0.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1063 1.8785 -0.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5607 -2.3644 0.2381 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5058 2.1638 -0.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9953 -2.0522 0.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9789 0.2093 0.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 11 1 0 0 0 0 8 30 1 0 0 0 0 9 12 2 0 0 0 0 9 31 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 18 1 0 0 0 0 16 37 1 0 0 0 0 17 19 2 0 0 0 0 17 38 1 0 0 0 0 18 20 2 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 M END > 155557 > 0.6 > 1 8 4 7 10 5 11 3 9 12 6 2 > 26 1 -0.57 10 0.09 11 -0.15 12 -0.15 13 0.54 14 0.12 15 0.3 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.48 20 -0.15 3 0.14 30 0.15 31 0.15 32 0.15 33 0.15 37 0.15 38 0.15 39 0.15 4 -0.14 40 0.15 41 0.15 8 -0.15 9 -0.15 > 4 > 4 1 1 acceptor 4 3 5 6 7 hydrophobe 6 14 16 17 18 19 20 rings 6 4 8 9 10 11 12 rings > 20 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00025FA500000001 > 90.1434 > 20.297 > 10 15 18115017615903834576 11287383 113 18187365445506641732 11315181 36 18410295821673907001 12091667 2 17240202136254100457 12107183 9 17408819717194782691 12236239 1 17275386503810698776 12516196 113 18343863329392752024 12596602 18 16845850204687790898 12616971 3 17704064110423181660 12916748 109 16226049981024574108 13288520 33 18408603691365866671 13533116 47 17917993833319564742 13631057 29 12180426685715461785 13668630 136 18343869905304342798 13685833 64 18261398870988696835 13862211 1 18131627881079889814 1420 363 17385729088237550097 14251764 18 18060423513193292769 14386348 63 18113340812128720426 14573314 32 17240198807427742206 15183329 4 18260263019157222153 15788980 27 17603587425992806822 17834072 33 18060419139914401849 17844677 252 18261115153401176485 1813 80 17489878132930943392 18222031 100 17060337427012775480 19141452 34 18261398879299166843 19489759 90 16732699445840362607 200 152 18201719552748681657 20645477 70 18336827499058356598 21267235 1 18341618075816029510 220451 1 18335990817210304906 23402539 116 17385438830379877383 23536379 177 18411139121570423393 23557571 272 17458625571124777740 23559900 14 17313108579181003980 26918003 58 18131351908262110451 3004659 81 18113899339051966338 34797466 226 16950860154031544878 351380 180 17894067411762181726 4340502 62 17531243968228558354 465052 167 18343024393710386174 474229 33 18341894099651358942 5104073 3 18343019960676207969 5283173 99 17895467021250509901 542803 24 17988926664772510009 59755656 215 16732980886779530490 7495541 125 18337953492947811296 > 400.74 14.49 1.42 1.08 1.8 0.3 0.01 1.27 0.43 0.71 0.06 -1.26 -0.09 0.21 > 853.751 > 223.8 > 2 5 10 $$$$