52120474 -OEChem-04192417523D 54 56 0 0 0 0 0 0 0999 V2000 -8.4001 -2.2289 -0.0319 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4503 -2.9179 -0.4004 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5434 0.8676 -0.6496 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5512 0.6851 -0.8370 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0772 -1.6790 0.7044 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9098 2.4945 0.7490 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1628 2.0598 1.1392 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1419 -0.5793 -0.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1649 -0.2606 0.7823 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3916 -0.7430 -1.6686 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2682 0.9254 0.4229 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4885 0.4600 -1.9461 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8956 -1.8312 -0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3404 1.8046 -1.1397 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5683 -0.3716 1.1326 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5881 1.7710 -0.2979 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4880 0.2713 0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9075 -2.8133 1.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0265 1.6291 0.5564 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9866 2.2178 -0.4656 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4929 1.1106 0.2949 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6769 0.3050 0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6533 -0.9027 -0.4814 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8517 0.7290 0.8371 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8046 -1.6864 -0.5582 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0030 -0.0546 0.7604 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9795 -1.2623 0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8113 0.2703 -0.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5342 -1.1376 0.9855 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6852 -0.0487 1.7220 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1043 -0.8665 -2.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7695 -1.6481 -1.6579 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8775 1.8370 0.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5600 1.0643 1.2481 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9328 0.2576 -2.8700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1037 1.3519 -2.1246 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6752 1.7521 -2.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1628 2.7728 -1.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1144 -0.5104 2.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7504 0.3077 1.3757 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9712 0.3871 -0.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3343 -0.3996 -0.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9528 -2.8664 2.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4916 -3.7490 0.7064 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9133 -2.6790 0.6818 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5455 1.5199 1.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1934 2.3237 0.7138 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4901 2.3663 -1.4299 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3578 3.1882 -0.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8479 1.5599 -0.6198 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7522 -1.2654 -0.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8919 1.6678 1.3844 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7715 -2.6260 -1.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9116 0.2884 1.2488 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 13 2 0 0 0 0 3 16 1 0 0 0 0 3 21 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 18 1 0 0 0 0 6 7 1 0 0 0 0 6 16 2 0 0 0 0 7 21 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 28 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 14 16 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 17 19 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 51 1 0 0 0 0 24 26 2 0 0 0 0 24 52 1 0 0 0 0 25 27 2 0 0 0 0 25 53 1 0 0 0 0 26 27 1 0 0 0 0 26 54 1 0 0 0 0 M END > 52120474 > 1.2 > 4 71 19 38 25 30 59 74 16 58 61 23 36 34 32 39 52 24 72 10 43 20 48 78 12 18 40 66 77 56 68 63 51 65 29 28 31 70 67 69 49 13 27 45 2 6 41 17 21 62 5 37 26 15 54 47 46 35 73 3 33 11 50 42 55 76 7 22 44 75 1 53 64 14 9 8 60 57 > 26 1 -0.18 11 0.27 12 0.27 13 0.57 14 0.45 15 0.3 16 0.3 18 0.3 2 -0.57 21 0.43 22 0.05 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.18 3 -0.28 4 -0.81 5 -0.66 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.34 7 -0.34 8 0.06 > 9.2 > 6 1 2 acceptor 1 20 hydrophobe 1 4 cation 5 3 6 7 16 21 rings 6 22 23 24 25 26 27 rings 6 4 8 9 10 11 12 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 031B4B9A00000004 > 43.7787 > 30.446 > 10 15 17561080310731586621 10391435 84 17895473738663490659 10613725 11 8070027770486264236 10670039 82 10737273663592019999 10753850 27 18187085057789607671 10794284 68 17770783713168582006 10883706 17 17751365204273269787 10939801 23 18342455988842764718 11146346 60 18199208256087402457 11374522 175 9366534498628728584 11724838 91 18260829315760702452 12596602 18 18337950095686572856 12633257 1 16128365000569044191 13177829 20 18342175574696342312 13782708 43 17898003535142579002 13947934 56 18333732434588679621 14251732 16 18412543215278336440 14251752 14 11241970377806881793 14251764 18 18272931648172922727 14394314 77 18411141295325405545 1454969 45 18409731789937307964 15183329 4 7925631137593135066 15188451 53 18408881807224451759 15274700 208 17202192114299030938 15475509 8 13686301296925389960 15728490 51 18339922714036265126 15880784 105 18264208020007601776 18335252 114 9439405700873149579 190975 80 18411698802821532827 19377110 9 18341898480697244844 20028762 73 18334577893261387930 20567600 234 17967532394291751636 21033648 29 15051466977334714921 21049683 271 18342458192288199024 21223535 225 15141229998160620239 21781051 124 17489595546127214678 21987483 16 18113613512978389314 23198884 109 7853565816956605425 249057 3 9079119964546473528 2838139 119 8430314636990511459 3009799 131 14851604388686955884 3663271 9 18343303630470987808 38570 142 11455890269317273429 4066623 53 13912322395424503102 4149490 64 17532382052920774257 4325135 7 18410856577474072292 437795 163 18265334091444454862 437795 51 17560796684772995784 474113 269 11603082948613526776 4760202 70 18198054987677862556 5104073 3 17487902198370457635 5381727 24 18410008841967849306 54076057 127 17917711284980747462 559249 180 18409449164563184079 5718773 13 18335137588378145835 59682541 35 18200874084094225544 59682541 52 14345789440179463355 6126387 218 18259978259369462581 6438161 24 18334012826980372127 6443934 186 18343019991405603460 7970288 3 18409168814483608083 96874 4 18260824874306160779 9689198 14 14548737335009837626 > 525.85 24.27 2.82 1.25 7.43 0.86 -0.32 7.49 4.79 -2.12 0.3 -0.65 -0.09 -1.6 > 1085.964 > 303.5 > 2 5 10 $$$$