70521488 -OEChem-05082405583D 46 47 0 1 0 0 0 0 0999 V2000 5.7284 -0.7412 0.7125 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.2781 -2.0074 1.0643 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3698 -1.4531 -3.1711 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1605 -0.4872 -0.7057 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0555 -1.4109 0.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6583 0.9718 -0.5607 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5598 -1.0841 0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3472 -0.5531 -0.3432 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6154 1.6260 0.6704 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1548 1.6323 -1.6845 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0890 0.9391 1.8875 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2823 -1.0234 -2.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8699 -1.6955 0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1795 0.5306 -0.6234 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0691 2.9406 0.7779 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6084 2.9470 -1.5772 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5655 3.6011 -0.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5294 -3.2744 0.3771 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5370 -1.4133 1.5144 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5910 1.9080 2.8503 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2250 -1.7543 0.5884 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5345 0.4719 -0.2979 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0572 -0.6706 0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9151 -2.4503 -0.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7201 -1.4144 1.2445 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7082 -0.0701 0.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 -1.0961 -0.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2126 1.1742 -2.6656 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9306 0.4780 2.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6492 0.1673 1.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2591 -2.5651 0.4818 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8209 1.4265 -1.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0796 3.4843 1.7161 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9965 3.4616 -2.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9241 4.6229 -0.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 -3.7810 0.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1328 -3.1431 -0.5287 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0629 -3.9655 1.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3506 -0.5018 2.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0701 -2.0998 2.1817 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1985 -1.1634 0.6768 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1218 2.5639 3.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0986 1.3414 3.6398 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3474 2.5212 2.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6196 -2.6519 1.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1726 1.3215 -0.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 7 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 12 3 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 5 7 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 9 15 2 0 0 0 0 10 16 1 0 0 0 0 10 28 1 0 0 0 0 11 20 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 13 21 1 0 0 0 0 13 31 1 0 0 0 0 14 22 2 0 0 0 0 14 32 1 0 0 0 0 15 17 1 0 0 0 0 15 33 1 0 0 0 0 16 17 2 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 23 2 0 0 0 0 21 45 1 0 0 0 0 22 23 1 0 0 0 0 22 46 1 0 0 0 0 M END > 70521488 > 0.8 > 1 26 9 28 19 30 18 24 14 16 7 15 22 3 25 8 29 21 11 10 2 4 27 17 13 20 23 12 5 6 > 29 1 -0.18 10 -0.15 11 0.14 12 0.36 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.27 19 0.27 2 -0.81 21 -0.15 22 -0.15 23 0.18 28 0.15 3 -0.56 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 4 0.49 45 0.15 46 0.15 6 -0.14 7 0.27 8 -0.14 9 -0.14 > 6 > 5 1 2 cation 1 20 hydrophobe 1 3 acceptor 6 6 9 10 15 16 17 rings 6 8 13 14 21 22 23 rings > 23 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0434129000000001 > 80.6359 > 25.372 > 10764073 3 14759899513597202402 10863032 1 18044651997454429312 11578080 2 17843375605022109897 12714826 92 18342734113781439806 12788726 201 18187943775790665130 13004483 165 18260267460206459243 13132413 78 18265348368168519087 13134695 92 18196091269064675397 133893 2 17409344600868844388 13583140 156 18268695152941375370 14178342 30 18115296762417375090 14251757 17 14635721976268715555 14787075 74 17842267069942520417 14955137 171 17341844422440931159 15131766 46 15911903124401896106 16945 1 18338806623533961797 17980427 23 17774170144642407391 19765921 60 17479721724623174425 20600515 1 18198083519293529603 20691752 17 17766535212976161104 21330990 113 17129615442559696518 22149856 69 13459967558087570969 22182313 1 17845382038002265006 23419403 2 18201426026167988089 23598288 3 18199171915714871974 283562 15 18259981565793082938 3380486 145 17989490702022752327 350125 39 18335707156891773620 4340502 62 17765445244893045065 4409770 3 18261664884051350415 469060 322 18335149712896619768 497634 4 17894914010589753446 5104073 3 18262785261168555090 81228 2 17977986460189855515 9981440 41 17270859664342337986 > 465.24 6.93 3.74 2.2 7.24 1.64 -0.37 -5.33 2.73 -4.45 0.2 -0.81 0.45 1.04 > 969.114 > 264.5 > 2 5 10 $$$$