130380 -OEChem-03292408353D 43 44 0 1 0 0 0 0 0999 V2000 -3.1257 1.6741 -2.0469 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.6031 1.6507 0.8324 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6295 -3.1008 -0.4608 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6135 -1.0353 0.1021 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8128 1.5690 -1.3305 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8136 -0.2777 0.3382 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6140 1.2180 0.0669 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2823 -0.3644 1.7993 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6413 1.8786 0.9785 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5020 1.0756 2.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6756 -0.3673 0.2661 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1382 1.1455 -1.7787 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6421 3.0081 -1.5235 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6236 -2.4087 -0.2847 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7530 -3.0187 -0.5325 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2113 0.2495 -0.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2542 -0.4066 1.4998 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6853 -4.4863 -0.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4419 0.8875 -0.6676 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4845 0.2312 1.6573 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0784 0.8781 0.5737 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6083 -0.7520 -0.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6463 1.5974 0.4097 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2332 -0.9101 1.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5874 -0.8894 2.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4345 2.9382 1.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6814 1.7925 0.6568 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6251 1.4190 2.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3756 1.1727 2.9144 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2656 0.0626 -1.8353 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2535 1.4568 -2.8267 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9880 1.5944 -1.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6525 3.2424 -2.5944 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6683 3.3427 -1.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4257 3.6087 -1.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2514 -2.4751 -1.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3551 -2.9461 0.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7123 0.2364 -1.7892 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7993 -0.9142 2.3431 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6921 -4.8836 -1.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2046 -5.0824 -0.1442 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1133 -4.6197 -1.8512 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9671 0.2128 2.6313 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 21 1 0 0 0 0 3 14 2 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 4 14 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 22 1 0 0 0 0 7 9 1 0 0 0 0 7 23 1 0 0 0 0 8 10 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 10 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 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 15 18 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 19 1 0 0 0 0 16 38 1 0 0 0 0 17 20 2 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 20 43 1 0 0 0 0 M END > 130380 > 0.8 > 1 30 49 53 42 54 11 40 37 21 46 45 28 27 20 50 36 47 24 16 39 55 33 41 51 12 6 48 38 44 43 22 19 29 26 35 52 32 9 34 13 14 23 8 25 10 31 5 2 18 7 3 4 15 17 > 20 1 -0.18 11 0.12 12 0.27 13 0.27 14 0.57 15 0.06 16 -0.15 17 -0.15 19 0.18 2 -0.18 20 -0.15 21 0.18 3 -0.57 38 0.15 39 0.15 4 -0.48 43 0.15 5 -0.81 6 0.3 7 0.27 > 6 > 5 1 18 hydrophobe 1 3 acceptor 1 5 cation 5 6 7 8 9 10 rings 6 11 16 17 19 20 21 rings > 21 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 0001FD4C00000001 > 87.3427 > 25.371 > 10165383 225 17981365383459130705 10871710 139 17177165163070134509 11578080 2 13276856295596808078 11582403 64 16957544020665626701 12035759 4 17684928389972437806 12633257 1 17385442115988148369 12788726 201 17762901369800855415 128993 33 18044390545389003428 13134695 92 17839733773143784360 13681431 1 17835254349877182807 13911987 19 17834715645310132134 13965767 371 18337372869056722632 14022347 108 17258224493322956802 14251751 93 18044391628136876532 15852999 172 18058144267794891390 16752209 62 18052818336433491759 16945 1 18055897827841824905 17134986 127 18337690696615144004 17357779 13 17689985748481341638 17876694 64 17107016274020624104 1813 80 16982657810947367063 18981168 100 18057896933428892248 19765921 60 17560786737285567433 20511035 2 17968360308628898520 20600515 1 16374653203898104820 20905425 154 16600082722571341784 21524375 3 18115880752676892972 21731516 1 8935008100242502833 22112679 90 17545039767633245818 2255824 54 18128537055236739387 23419403 2 15681323097288802619 23526113 38 17465125759599292531 23557571 272 17479169121546012778 23558518 356 18192989542257502466 23559900 14 18265344902340817139 238 59 18115569522625809341 2748010 2 17829028936520605700 298252 57 18044404787985438052 3060560 45 18337686234128078524 350125 39 18341621472296819354 3729539 64 17616867259273292198 6442390 28 18127994064244217371 68419 9 17828192526426501418 6992083 37 18046313522938361418 7097593 13 16878489185725340416 81228 2 17548706630364233194 84936 31 18197774410750028327 > 420.08 5.59 4 2.05 3.95 5.42 0.17 -4.78 0.77 -0.51 -2.23 -0.47 -1.07 -0.27 > 855.822 > 248.1 > 2 5 10 $$$$