94932 -OEChem-10091913123D 45 46 0 0 0 0 0 0 0999 V2000 -5.0731 1.4859 -0.0258 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0703 1.4887 0.0247 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0006 -1.1383 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2189 -0.2594 0.2783 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2171 -0.2591 -0.2776 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5251 0.6391 -0.9281 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4361 -1.1205 0.6439 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5229 0.6407 0.9279 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4347 -1.1198 -0.6422 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2710 -2.0296 -1.2229 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2867 -2.0286 1.2216 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7717 1.4873 -0.6949 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6802 -0.2673 0.8724 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7689 1.4895 0.6939 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6784 -0.2662 -0.8717 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9787 0.6276 -0.3286 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9764 0.6301 0.3284 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0519 0.3816 1.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0501 0.3814 -1.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6948 0.0541 -1.8378 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.3399 -1.1344 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2634 -1.6849 1.5659 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6942 -1.8424 -0.1342 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6942 0.0582 1.8387 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7093 1.3413 1.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2645 -1.6847 -1.5643 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6965 -1.8402 0.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2185 -2.5692 -1.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4804 -2.8251 -1.3013 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2345 -1.4745 -2.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2584 -1.4739 2.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4672 -2.8210 1.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2308 -2.5731 1.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5820 2.2184 0.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9979 2.0795 -1.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5444 -0.9103 1.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5506 0.3506 1.7707 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5789 2.2196 -0.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9947 2.0828 1.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5429 -0.9088 -1.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5485 0.3508 -1.7706 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2645 0.0130 -1.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2625 0.0166 1.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8327 0.9228 0.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8302 0.9259 -0.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 44 1 0 0 0 0 2 17 1 0 0 0 0 2 45 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 18 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 19 1 0 0 0 0 6 12 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 13 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 14 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 15 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 16 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 16 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 17 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 M END > 94932 > 0.6 > 2 3 4 7 6 5 1 > 6 1 -0.68 16 0.28 17 0.28 2 -0.68 44 0.4 45 0.4 > 4.4 > 7 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 3 3 10 11 hydrophobe 6 4 6 7 12 13 16 rings 6 5 8 9 14 15 17 rings > 17 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 000172D400000002 > 50.0264 > 35.52 > 10465860 71 12967129427792704370 10498660 4 18260261915477656493 10608611 8 18410855460133566469 10646746 165 18187085022723033124 10922049 32 18410576188480496322 11132069 177 17894634742687798573 11471102 20 18060140929555837340 11543360 7 17203320126743862415 12119455 92 18343300366269553015 122479 349 18336547221918176354 12251169 10 15864070970419848343 12596602 18 15719401667086032201 12730499 353 18342184323908792587 12788726 201 16302359554236994450 13214271 11 18334576871575233151 13288520 33 9511192849716129960 14252887 29 12685090358867825384 14341114 328 16153436046829800429 14943859 89 18407759248469810610 14993402 34 15770058332498776756 15219456 202 18411422799570009543 15775835 57 18410853261105088134 16945 1 18410569591400323074 17834072 32 18337953518934406084 18175812 5 18408608050182672327 18186145 218 17988933262027016366 193927 3 9295289490420899648 19784866 170 17894915101062767265 19862831 5 15841830057808359265 200 152 16845292739238456977 20281475 54 9223228580747262535 20645477 56 18340764944470262716 20645477 70 17775014457634293414 21069387 34 15913060806765969996 21296965 67 7997971275706724183 21524375 3 18410572889950848774 22854114 59 18408887330351927785 231179 274 18410009918522422200 23227448 37 18195246839454766108 23402539 116 18335695083253122214 23402655 69 17775004578739851228 23557571 272 18340775952112733335 23558518 356 17905875225851505224 23559900 14 17823147743503277582 25 1 18273493464159785382 276578 36 17822006489182894738 2916195 48 18341044220270971216 3060560 45 17916862417909550783 3524813 1 18410846664041135432 4028521 119 18342739619665970641 4047638 21 18341614798080522014 4990 188 17989208131206752623 5104073 3 18041847199416581889 53812653 166 18334575719964802586 633830 44 18409164394075478910 6442390 28 18259991486961736763 69090 78 18201717387821719294 7364860 26 18118398441168602739 77492 1 15769784519680620007 81228 2 17763727089805918083 90316 7 16370719301607351701 > 338.11 8.55 1.91 1.12 0.03 0.38 0 -5.19 0 -0.01 0 0 0.28 0.82 > 685.21 > 196 > 2 5 10 $$$$