49795619 -OEChem-04252407323D 46 49 0 1 0 0 0 0 0999 V2000 -2.9460 -3.0898 0.2643 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4037 -1.9179 1.5889 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7137 1.0285 0.6389 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8628 -2.1822 -0.7087 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1964 -1.4153 0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5129 -1.3311 -1.7988 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8973 -2.4783 0.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1788 -1.2949 1.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3218 -3.4963 -1.2702 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3883 -0.8676 -0.3964 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1336 -0.0848 -1.2312 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5963 -0.6399 2.3183 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1921 -0.1986 0.5321 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7992 -0.0859 1.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3806 1.0849 -1.1278 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4628 -0.0983 -0.8086 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4454 0.3857 0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9569 2.2409 -0.6019 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0392 1.0578 -0.2826 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2863 2.2276 -0.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6111 0.8548 -1.1947 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5179 0.4946 0.9742 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8870 3.4332 0.3702 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8270 1.4106 -1.5774 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8375 1.4739 -0.6315 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8551 3.4883 1.3078 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2877 -1.9069 -2.3233 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7808 -1.0553 -2.5699 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1189 -4.0808 -1.7437 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1116 -4.1216 -0.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4581 -3.3215 -2.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8704 -1.9539 2.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6706 -0.9969 -1.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2870 -0.5492 3.3532 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3945 0.4545 2.6098 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3526 1.1245 -1.4753 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0723 -0.9924 -0.9034 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3564 3.1448 -0.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0822 1.0182 0.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8123 0.8325 -1.9307 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4894 0.1290 1.9958 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4891 4.3755 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9771 1.7888 -2.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8041 1.9000 -0.8792 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2898 2.6013 1.7545 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2186 4.4510 1.6526 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 32 1 0 0 0 0 3 22 1 0 0 0 0 3 25 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 5 8 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 8 12 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 13 2 0 0 0 0 10 33 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 14 2 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 14 35 1 0 0 0 0 15 18 1 0 0 0 0 15 36 1 0 0 0 0 16 19 2 0 0 0 0 16 37 1 0 0 0 0 17 21 1 0 0 0 0 17 22 2 0 0 0 0 18 20 2 0 0 0 0 18 38 1 0 0 0 0 19 20 1 0 0 0 0 19 39 1 0 0 0 0 20 23 1 0 0 0 0 21 24 2 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 23 26 2 0 0 0 0 23 42 1 0 0 0 0 24 25 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 M END > 49795619 > 0.8 > 1 19 6 14 4 10 17 12 11 20 5 3 18 7 2 8 16 9 13 15 > 38 1 -0.57 10 -0.15 11 -0.14 12 -0.15 14 -0.15 15 -0.15 16 -0.15 18 -0.15 19 -0.15 2 -0.55 20 0.03 21 -0.15 22 0.16 23 -0.18 24 -0.15 25 0.16 26 -0.3 3 -0.62 32 0.37 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.2 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.14 6 0.14 7 0.57 8 0.12 > 4.4 > 8 1 1 acceptor 1 2 donor 1 26 hydrophobe 1 3 acceptor 5 2 4 5 7 8 rings 6 11 15 16 18 19 20 rings 6 3 17 21 22 24 25 rings 6 5 8 10 12 13 14 rings > 26 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 02F7D22300000001 > 93.9994 > 40.685 > 10165383 225 17988932180133237859 10291535 26 18270676584300273752 105312 117 18343588434189679628 11049842 53 18268973316382945170 11578080 2 18125190214655786518 1200032 147 16412689748363834761 12390115 104 18272660004445184105 12633257 1 11314587554591337950 12788726 201 18045792431304092702 13965767 371 17752765723439121461 14142880 1 18260827120251523765 14187579 7 18123192570017729836 14251757 17 16773507802562317496 14251764 38 18195239151938930328 14341114 328 17968100789562155641 14468879 13 18341621416583297894 14713325 29 18337957890773218075 14787075 74 17749669718218495251 15119646 57 18263939889468600964 15163728 17 18341903930757113695 15534591 1 18114455734305136178 15664445 248 16470061624291001126 16120349 67 18128272111626379736 17492 54 18189034504627078533 17818456 19 18265878199971993322 17899979 19 10778261503044654291 18785283 64 17977384936834838683 20626108 58 10738159848236047425 21033650 10 17989204858800375496 21756936 100 18408884031669546328 3610482 184 18041859380202698908 392239 28 16950575384482940017 46194498 28 16198716207720616024 469060 322 13696151880868256411 50150288 127 17324140034703224924 5104073 3 17604702396236990968 5252454 2 17915165824735357337 531348 171 18411985793486174910 58260988 587 17982189837397770321 5937810 71 16300381490987213596 6034566 193 18189048712469337749 6438754 60 12607108583358212541 6786 2 18269000795435751407 7808743 9 18411697660550545385 > 519.24 10.14 3.84 1.8 10.55 0.39 -0.48 -11.33 0.56 -5.34 0.03 0.43 0.3 -1.33 > 1157.844 > 276.3 > 2 5 10 $$$$