16220172 -OEChem-04262402373D 57 59 0 0 0 0 0 0 0999 V2000 -4.2181 -2.5423 0.4425 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4578 -2.5781 0.1807 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3593 0.4326 1.6669 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0147 -0.2948 -0.1500 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2491 -1.4520 -1.3822 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3663 2.2448 -0.4712 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7033 -0.1202 0.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1059 0.9692 -0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2130 -0.1742 0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4982 1.0023 -0.1549 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4281 -0.2405 -0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3485 3.4484 -0.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5299 2.1701 -1.7851 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3528 2.6528 0.6475 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5352 -1.3840 0.2213 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4601 -0.9840 -0.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2257 1.3358 -0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2155 -0.6205 1.5323 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1426 -1.4171 0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8021 -1.4122 -0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2210 -1.0826 -0.1554 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9359 -0.1326 0.7461 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3834 0.1001 0.4814 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9204 -1.6638 -1.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9995 -0.5770 -0.5881 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1140 0.9783 1.2861 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3583 -0.3597 -0.8364 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4684 1.1839 1.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0887 0.5175 -0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0234 1.9322 -0.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7904 4.3753 -0.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0292 3.3407 -1.4573 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9196 3.6273 0.3152 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1939 3.1754 -2.0716 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3751 1.5647 -1.7725 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1526 1.8020 -2.6103 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0488 3.6557 0.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8662 2.6899 1.6163 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5124 2.0090 0.7788 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5448 -0.8412 -0.8467 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1467 -0.7042 -1.9276 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2681 -2.0546 -0.7993 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3213 1.3575 0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8682 2.0182 0.7291 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9822 1.7369 -1.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2927 -0.4432 1.6378 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0575 -1.6905 1.6925 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7141 -0.0850 2.3473 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6788 -2.3846 0.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4834 0.5640 -0.2984 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5872 -3.2778 0.5221 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4764 -2.3640 -1.8378 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6876 -1.9396 -2.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6494 1.5065 2.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8575 -0.8704 -1.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0426 1.8652 1.6463 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1440 0.6818 -0.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 51 1 0 0 0 0 2 20 2 0 0 0 0 3 22 2 0 0 0 0 4 11 1 0 0 0 0 4 20 1 0 0 0 0 4 50 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 5 53 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 15 2 0 0 0 0 10 30 1 0 0 0 0 11 19 2 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 19 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 24 2 0 0 0 0 22 23 1 0 0 0 0 23 25 1 0 0 0 0 23 26 2 0 0 0 0 24 52 1 0 0 0 0 25 27 2 0 0 0 0 26 28 1 0 0 0 0 26 54 1 0 0 0 0 27 29 1 0 0 0 0 27 55 1 0 0 0 0 28 29 2 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 M END > 16220172 > 0.8 > 1 7 10 13 3 8 5 9 6 4 11 12 2 > 33 1 -0.53 10 -0.15 11 0.12 15 0.08 19 -0.15 2 -0.57 20 0.62 21 0.03 22 0.47 23 0.09 24 -0.05 25 0.1 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.15 4 -0.55 49 0.15 5 -0.6 50 0.37 51 0.45 52 0.15 53 0.4 54 0.15 55 0.15 56 0.15 57 0.15 6 0.14 7 0.14 8 -0.14 9 -0.14 > 5 > 11 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 cation 1 5 donor 4 6 12 13 14 hydrophobe 4 7 16 17 18 hydrophobe 6 23 25 26 27 28 29 rings 6 5 21 22 23 24 25 rings 6 8 9 10 11 15 19 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 48 > 00F7800C00000001 > 129.9266 > 55.844 > 10 15 18339633538984974912 10165383 225 18060419136125901850 10290309 65 18189048703715813707 10498660 4 18264766559045836804 10670039 82 18115317679055475276 10906281 52 18187663387672827827 11595378 159 17967801727057845058 11646440 116 18336277807483952947 12166972 35 16225767441286118052 12236239 1 16805322180186099914 12516196 113 18343864428946428113 12596602 18 16877942750411359992 12730499 353 18202567259493185950 12788726 201 18114741538798857201 12838862 33 18262222375259574509 12916748 109 18408041797773732250 13383665 225 18265637423757876316 13402501 40 18342737433849240584 13782708 43 18270686342434672694 13914758 101 14562803322702310407 14415361 192 16950824978155244420 14840074 17 18273492382039167063 15131766 46 15696284504406487400 15849732 13 18201717380123159775 15927050 60 17547016681150792132 18336668 15 17967817171855414933 18608769 82 18341891913850114984 20642791 178 18114757035278120845 21033648 29 17988629788074802896 21792961 116 18059581240147511526 221357 26 17917993850356652048 23557571 272 18339367374648737556 23559900 14 18412822512648774761 24771293 8 18341330088703878277 2747138 104 18335150807701674065 335352 9 18335416877696109373 3383291 50 18188216502610890107 350125 39 18410293627331013284 4073 2 18339927116404766882 437815 12 18131349730619116465 46194498 28 18202569475849161868 469060 322 17677061152527113149 5104073 3 18264489473034651106 5486654 2 18333450958277430714 58260988 393 17386001728456516132 59755656 215 18342740702440951278 7226269 152 17967812747928056963 > 569.24 17.56 2.69 1.22 7.16 1.32 0.01 -1.1 1.79 -2.01 -0.45 0.55 0.19 1.64 > 1231.573 > 311 > 2 5 10 $$$$