52120638 -OEChem-05052414223D 51 53 0 0 0 0 0 0 0999 V2000 -8.0116 -2.4288 0.0876 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8537 -2.7100 -0.3527 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2730 0.8501 -0.6810 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8248 0.7711 -0.8868 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4428 -1.3774 0.6969 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6884 2.5448 0.6571 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9223 2.0794 1.0717 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4623 -0.3833 -0.3765 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4822 -0.0614 0.7503 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7094 -0.6181 -1.6847 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5413 1.0792 0.3586 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7620 0.5420 -1.9952 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2625 -1.5959 -0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1082 1.8474 -1.2198 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8897 -0.0398 1.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3482 1.7982 -0.3674 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3156 -2.4679 1.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7780 0.5988 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2662 1.9846 0.4137 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2241 1.0910 0.2624 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3791 0.2418 0.2202 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4058 0.4143 1.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4759 -0.7565 -0.7493 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5292 -0.4114 1.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5991 -1.5823 -0.7903 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6257 -1.4098 0.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0999 0.4840 -0.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0010 0.2005 1.6782 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8847 -0.9528 0.9879 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4204 -0.7442 -2.5107 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1201 -1.5438 -1.6386 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1172 2.0093 0.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8342 1.2208 1.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3437 1.4486 -2.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2076 0.2889 -2.9073 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3608 2.8362 -1.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4480 1.7477 -2.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0497 0.6179 1.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4470 -0.1267 2.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3700 -2.4826 2.2048 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9310 -3.4302 0.7648 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3133 -2.3117 0.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2534 0.6667 -0.9432 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6518 -0.0394 -0.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9092 2.3998 -0.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8428 1.9442 1.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4232 2.6673 0.5603 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3516 1.1859 1.9128 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6969 -0.9216 -1.4892 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3216 -0.2657 1.8373 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6613 -2.3562 -1.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 13 2 0 0 0 0 3 16 1 0 0 0 0 3 20 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 14 1 0 0 0 0 5 13 1 0 0 0 0 5 15 1 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 16 2 0 0 0 0 7 20 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 18 1 0 0 0 0 15 38 1 0 0 0 0 15 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 18 19 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 48 1 0 0 0 0 23 25 2 0 0 0 0 23 49 1 0 0 0 0 24 26 2 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 M END > 52120638 > 1.2 > 3 16 10 39 28 54 41 27 58 33 26 29 44 23 43 30 59 45 9 14 5 31 6 36 18 47 50 42 53 40 24 48 25 15 56 8 38 51 46 49 57 12 52 17 19 35 21 11 22 13 60 32 37 20 4 7 2 34 1 55 > 26 1 -0.18 11 0.27 12 0.27 13 0.57 14 0.45 15 0.3 16 0.3 17 0.3 2 -0.57 20 0.43 21 0.05 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.18 3 -0.28 4 -0.81 48 0.15 49 0.15 5 -0.66 50 0.15 51 0.15 6 -0.34 7 -0.34 8 0.06 > 8.2 > 6 1 19 hydrophobe 1 2 acceptor 1 4 cation 5 3 6 7 16 20 rings 6 21 22 23 24 25 26 rings 6 4 8 9 10 11 12 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 031B4C3E00000003 > 43.8224 > 30.447 > 10 15 17275102833884160337 10378564 45 8142078767802383862 10613725 11 10881399833624821372 10670039 82 10809331253182012871 10753850 27 18187085066273988799 10794284 68 17628073718211949356 10883706 17 17605563365207405307 10939801 23 18271242837094075566 11724838 91 18261110790821828596 12166972 35 17894632565044434197 12596602 18 18410290268645047536 12633257 1 16272200921165335013 13177829 20 18272089413676105200 13668630 136 17095245817530447963 13782708 43 17970342617105280098 14251732 16 18413387644582647944 14251751 18 18341896264604493609 14251752 14 11674877796813434296 14251764 18 18201719582792613551 14394314 77 18412268303281030601 15183329 4 7925914803061240880 15188451 53 18408601440206794231 15326921 28 17768545889569901097 15510800 12 17968946408957303419 15728490 51 18339640148359400830 15880784 105 18336265622741056752 17780758 139 17988926661479895369 18222031 100 16298393405953436260 18335252 114 9439410103114375155 190975 80 18412824711249725258 19377110 9 18343024389230971300 20028762 73 18335140860515965178 20567600 234 17967814985986436956 21033648 29 14907916946762141025 21197605 99 18410856555957700498 21223535 225 14924211700116000439 21637258 2 18186801374830571821 21987483 16 18114175380710685418 22864921 10 11239463483049244059 23389318 12 17240773857243494734 23522609 53 18120408447298531045 270888 7 10375867472590945023 2838139 119 8430315736349177875 3009799 131 14418132924753018836 312425 54 17988652835418075699 351380 3 18334014991179522723 3663271 9 18272373044541672184 4066623 53 13767922438306113334 4149490 64 17532942816625052609 4325135 7 18411138052566827516 5104073 3 17487905509895633882 559249 180 18409731747593964845 5718773 13 18334574651172463403 59682541 35 18129942394463855424 59682541 52 14201391685978298355 59755656 520 12535626072419238525 6126387 218 18409725154655947125 6438161 24 18261955245758793759 6443934 186 18272651255854875308 7970288 3 18408887352296840827 96874 4 18260824891385770691 9689198 14 12535347926020602159 > 505.27 22.47 2.65 1.34 5.78 0.54 -0.35 12.5 6.41 -0.71 0.29 -0.36 -0.1 -1.07 > 1048.286 > 290.7 > 2 5 10 $$$$