70248167 -OEChem-03282408123D 32 32 0 1 0 0 0 0 0999 V2000 -1.5667 0.2690 -0.9131 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9879 0.5741 0.3249 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2561 -0.2667 0.3799 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0195 -1.9763 -0.5406 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8720 -0.0770 -0.2821 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5510 -1.3464 0.5091 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6867 0.8847 -0.2859 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7399 -2.2952 0.5864 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3277 0.6434 -0.4651 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7346 -0.2594 -0.5146 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9961 0.1224 -0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1284 1.9280 0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1955 1.4069 0.4481 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1333 2.3097 0.4972 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1037 -0.8189 -0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4215 -1.0982 0.3819 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1448 -0.3425 -1.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2595 -1.0865 1.5343 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7063 -1.8748 0.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9546 1.7960 -0.8346 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4790 1.1692 0.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0790 -2.5798 -0.4147 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4580 -3.2082 1.1207 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5810 -1.8425 1.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5631 -1.2572 -0.9112 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7458 0.7942 1.2407 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9195 2.6714 0.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1599 1.7487 0.8131 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2902 3.3124 0.8845 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2512 -0.5206 0.7976 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6750 -1.3943 -0.6404 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2551 -1.9788 1.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 9 1 0 0 0 0 2 5 1 0 0 0 0 2 26 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 15 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 17 1 0 0 0 0 6 8 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 10 1 0 0 0 0 9 12 2 0 0 0 0 10 11 2 0 0 0 0 10 25 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 12 14 1 0 0 0 0 12 27 1 0 0 0 0 13 14 2 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 M END > 70248167 > 0.8 > 4 15 37 75 64 56 77 70 88 53 45 91 71 68 3 63 30 93 8 95 96 40 58 94 33 35 52 20 87 19 28 76 86 90 31 81 27 41 18 1 73 80 69 36 78 42 25 43 74 7 54 22 48 50 32 46 29 82 38 17 60 24 49 13 66 85 67 10 2 84 59 57 98 34 39 92 83 11 61 12 6 72 5 79 47 44 21 55 62 26 14 16 99 89 23 9 65 97 51 > 19 1 -0.36 10 -0.15 11 0.09 12 -0.15 13 -0.15 14 -0.15 15 0.63 16 0.28 2 -0.68 25 0.15 26 0.4 27 0.15 28 0.15 29 0.15 3 -0.43 4 -0.57 5 0.28 7 0.28 9 0.08 > 6 > 6 1 1 acceptor 1 2 acceptor 1 2 donor 1 4 acceptor 1 8 hydrophobe 6 9 10 11 12 13 14 rings > 16 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 042FE6E700000004 > 46.1908 > 30.447 > 11405975 8 18341337764511666753 11543360 7 16805612472920411196 11796584 16 17749940051654479394 12006461 19 18334859450247639033 12032990 46 18410292510301503524 12251169 10 17917706902900542332 12596602 18 16200142227104660931 12670543 26 8286209387642889656 13675066 3 17917706898658413273 13740256 8 18408886247999024706 14123255 352 11312058733814026339 14252887 29 17703794687198459230 15196674 1 18336828688405218219 15352361 1 18410012130562760227 15527383 91 18272088292415457817 17804303 29 18408326605370842551 17834074 16 18408604768680075367 18785283 64 18193268826948708584 20028762 73 17988076828601447679 20281475 54 18261961837974287677 20374829 77 18186799175601574907 20645477 70 18341601646980345903 20681677 274 18340486793792932249 20871998 22 18058736793046094076 21041028 32 18202002126937041489 21065198 57 18411701028332244185 21065199 12 18340487889194222001 21267235 1 18342461392465147150 21524375 3 8862650322466477868 221490 88 18336269049650068569 231179 274 9511462238559878588 23402539 116 15213298573960398854 23559900 14 18335413625746820657 26918003 58 18342173354256110265 316301 35 18115587200347533923 3286 77 18337955705056272853 42 15 18411982464121304357 5104073 3 18342461486669598233 83771 10 18409446977243526412 8809292 202 18333453153448388939 9709674 26 18044658839680450899 > 305.8 10.43 2.23 0.78 2.51 0 0.01 -6.89 -1.92 0.19 -0.36 0.1 -0.02 0.76 > 620.6 > 179.3 > 2 5 10 $$$$