4624993 -OEChem-04262405333D 52 56 0 1 0 0 0 0 0999 V2000 0.8939 2.1433 0.4215 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8992 -2.1070 0.9931 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7362 2.4867 0.8692 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9233 0.2601 0.8898 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4104 -0.3881 0.5121 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7971 -1.4793 0.2239 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2019 0.7527 0.0732 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9254 -0.8727 1.3392 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2090 0.6351 1.2429 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7366 -0.3788 -0.7921 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2756 -1.3494 0.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5527 0.1676 0.5151 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4446 -1.0142 1.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8700 1.2738 0.9632 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3700 -0.3987 -2.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3814 0.8382 -2.9296 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9182 -1.6599 -2.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4404 0.4978 0.6247 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5145 1.6451 0.1632 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5951 0.2709 0.2478 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5608 2.6551 -0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8234 -0.4527 0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7242 2.9586 -1.5956 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6355 -0.7188 1.1802 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2054 -0.8904 -1.1909 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8287 -1.4220 1.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3986 -1.5937 -1.3564 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2103 -1.8593 -0.2536 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5068 -2.4848 -0.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2700 1.7491 -0.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1574 -1.2775 2.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6085 1.0374 2.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4684 -1.7243 1.6347 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9228 -1.8991 -0.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3291 0.3537 -0.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8974 0.5850 1.4669 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3718 1.0424 -3.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0407 0.6888 -3.7913 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7245 1.7351 -2.4102 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5731 -1.8775 -3.6084 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8976 -1.5331 -3.1349 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9188 -2.5406 -2.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3377 3.5912 0.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5251 2.3163 0.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9993 2.0599 -2.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5105 3.7057 -1.7434 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7960 3.3521 -2.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3523 -0.3850 2.1757 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5836 -0.6925 -2.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4608 -1.6291 1.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6957 -1.9345 -2.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1393 -2.4068 -0.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 13 2 0 0 0 0 3 14 2 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 4 18 1 0 0 0 0 5 18 2 0 0 0 0 5 20 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 29 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 31 1 0 0 0 0 9 14 1 0 0 0 0 9 32 1 0 0 0 0 10 15 2 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 26 1 0 0 0 0 24 48 1 0 0 0 0 25 27 2 0 0 0 0 25 49 1 0 0 0 0 26 28 2 0 0 0 0 26 50 1 0 0 0 0 27 28 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 M END > 4624993 > 0.8 > 1 14 10 11 17 9 12 5 8 15 6 2 4 16 7 13 3 > 30 1 -0.08 10 -0.28 13 0.57 14 0.57 15 -0.28 16 0.14 17 0.14 18 0.44 19 -0.14 2 -0.57 20 0.17 21 0.18 22 0.05 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.57 4 -0.18 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 6 0.14 7 0.14 8 0.06 9 0.06 > 3.6 > 8 1 2 acceptor 1 23 hydrophobe 1 3 acceptor 3 15 16 17 hydrophobe 5 1 5 18 19 20 rings 5 4 8 9 13 14 rings 6 22 24 25 26 27 28 rings 7 6 7 8 9 10 11 12 rings > 28 > 0 > 4 > 0 > 0 > 0 > 1 > 1 > 0046926100000001 > 84.1227 > 40.691 > 10 15 11383819460255935818 10165383 225 17604427380859035229 10369192 42 17246972022900227012 10670039 82 14418128492098784782 11135926 11 18196929096899556764 12166972 35 17967259714410745261 12403259 415 17530959194305481253 12422481 6 17203614748436118478 12616971 3 18202562903683807943 12788726 201 17916885580884969305 13533116 47 18340772636529921400 13761468 95 15214968650371439342 13782708 43 17895198843772233123 14341114 328 13110958713123497594 14347329 18 15357970127873493604 14840074 17 17846779581088804326 14910302 57 17749388229982154391 15131766 46 18049165767897673517 15183329 4 13767924577705721274 15788980 27 17918274251005950194 17349148 13 18344148081582288898 17857418 61 17417806236598763158 1813 80 18339369565709805908 18222031 100 18341338799725203586 18927931 339 18201722825287141603 19958102 18 17895469332111986291 20511986 3 16558454306174247518 20645477 70 18336551603106591384 21033648 29 16950554497745385868 21033650 10 16008743589538099908 21267235 1 18410022026473183971 221357 26 15574717997228308750 22393880 68 17821719537790364362 23198884 109 14129061383139701330 23402539 116 18341328907582064728 23536364 44 18189044305183603580 23559900 14 18409729595040234456 25147074 1 18269012950240854296 3004659 81 18408328791482926512 312423 11 18341346547266444224 338550 245 17989490719023410254 46194498 28 17313672671479779572 463206 1 17775563169280745174 5081480 168 17968100832727834524 5104073 3 18341905124832103393 5281201 14 17894910767156195660 559249 180 18129946663613712393 633830 44 18334292089141362833 9709674 26 18265341779282486098 9953998 17 16558738002266430090 > 558.38 13.93 2.59 2.02 9.25 1.45 -1.8 -6.27 -1.43 2.68 -0.4 -1.8 -0.27 -0.6 > 1231.221 > 306.1 > 2 5 10 $$$$