5830978 -OEChem-04262404313D 44 47 0 1 0 0 0 0 0999 V2000 -2.1335 -1.9313 -1.9228 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0762 -1.9143 -1.7350 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0043 2.3223 0.5053 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0338 3.5842 0.6570 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2662 3.3559 0.1911 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6848 -0.2895 0.2324 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0814 1.1268 0.2154 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1697 -1.0594 -0.9885 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9036 0.1417 -0.5547 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6123 0.1413 -0.7154 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5815 1.1584 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6619 -1.0234 -1.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1610 1.4680 -0.3328 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2190 -0.1863 0.1573 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3194 -1.0301 1.5357 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2669 2.4861 0.3235 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2713 -0.9826 0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3547 2.0967 -0.3735 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0014 -1.9634 -0.5894 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1378 -1.0195 1.4601 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6467 1.5875 -0.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6034 -2.9906 0.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7400 -2.0467 2.1869 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4729 -3.0320 1.5256 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5304 1.7209 -0.5923 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3425 1.6349 1.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4822 -2.1092 -0.9295 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5803 -0.6407 -1.9160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8198 0.0116 -1.7864 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6825 -1.1793 0.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5393 0.3296 -0.7549 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6201 0.3702 1.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6921 -0.4872 2.4118 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2391 -1.1507 1.6611 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7640 -2.0317 1.5544 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7152 4.4772 1.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0783 3.9024 0.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5715 -0.2627 1.9958 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3770 1.4901 -0.0894 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5370 0.6096 -1.3763 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0514 2.2762 -1.6477 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1740 -3.7576 -0.3776 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6382 -2.0791 3.2677 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9418 -3.8317 2.0915 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 12 2 0 0 0 0 3 11 1 0 0 0 0 3 16 2 0 0 0 0 4 5 1 0 0 0 0 4 16 1 0 0 0 0 4 36 1 0 0 0 0 5 18 1 0 0 0 0 5 37 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 11 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 12 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 17 1 0 0 0 0 10 29 1 0 0 0 0 13 16 1 0 0 0 0 13 18 2 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 20 23 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 24 1 0 0 0 0 22 42 1 0 0 0 0 23 24 2 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 M END > 5830978 > 0.6 > 5 6 2 4 7 8 1 3 > 27 1 -0.19 10 0.42 11 0.03 12 0.49 13 -0.12 16 0.49 17 -0.14 18 -0.04 19 0.19 2 -0.57 20 -0.15 21 0.14 22 -0.15 23 -0.15 24 -0.15 3 -0.62 36 0.4 37 0.4 38 0.15 4 -0.45 42 0.15 43 0.15 44 0.15 5 -0.5 7 0.14 8 0.06 9 -0.12 > 2.2 > 9 1 2 acceptor 1 4 donor 1 5 donor 3 3 4 16 cation 3 6 14 15 hydrophobe 5 4 5 13 16 18 rings 6 17 19 20 22 23 24 rings 6 3 9 10 11 13 16 rings 6 6 7 8 9 11 12 rings > 24 > 0 > 1 > 0 > 0 > 0 > 1 > 34 > 0058F94200000005 > 77.2067 > 47.501 > 10162869 55 8645904752033068749 10382601 240 17547599400521834288 10764073 3 11082457362840327222 10906281 52 18271535203723103692 12035758 1 18339376209881710489 12293681 25 18199765668999648007 12293681 4 18409447020889590055 12363563 72 18191589855164786418 12553582 1 18052264178478299726 12788726 201 18408876330808905155 13134695 92 17905045103320835063 13140716 1 18341615970316995800 13583140 156 17240777133369858104 13965767 371 17699029579417120627 14223421 5 18339360893849237656 14787075 74 18341040823009966229 14790565 3 17112706341453534469 14844126 61 18338783577241066386 15420108 30 17482290600586780195 16945 1 18199743657070495156 20567600 347 17829617154225708201 20691752 17 17831872252321264076 21524375 3 17904485095293391525 22182313 1 17988377983502384366 23184049 29 18335144249275907314 2334 1 18125718130534626460 23419403 2 17684897556549776765 23493267 7 18265342720492207602 23557571 272 18411421717707638918 23558518 356 18195817266788130533 23559900 14 17387961221891924190 23728640 28 18264201422531835282 2748010 2 18199462349687348676 31174 14 17542517470916629515 3380486 145 18130235920712707395 3383291 50 17905330623973220242 35225 105 18041287556202901675 352729 6 18341615893065515876 404807 78 17530959191118134301 463206 1 17608369369793772122 57527295 17 17900787708494368415 5845 1 15305033796925198423 58807428 26 17763179146563064488 81228 2 18335432252650425989 9709674 26 18272089336545899276 9981440 41 18057589985381125906 > 465.82 6.35 4 1.53 6.76 1.57 0.1 -1.55 0.24 -4.53 0.97 -0.4 -1.15 0.79 > 1030.748 > 253 > 2 5 10 $$$$