86261 -OEChem-10091917003D 53 54 0 0 0 0 0 0 0999 V2000 -2.1971 2.1024 2.1413 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1959 -2.0801 2.1630 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.6857 -0.7130 -1.3782 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6844 0.6984 -1.3857 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0006 0.0092 1.7848 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2436 -0.1490 0.9692 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2581 0.1609 0.9573 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4464 0.5667 0.2822 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4451 -0.5638 0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4688 -1.4235 -0.6773 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.4162 -0.6922 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3037 0.7529 1.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3025 -0.7420 1.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3261 -1.2373 0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3248 1.2381 0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5291 -0.5216 -0.5864 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5278 0.5153 -0.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5934 1.5272 0.3687 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5921 -1.5235 0.3845 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5283 -2.5985 -1.5988 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5270 2.5815 -1.6258 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6061 1.1170 1.4308 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6048 -1.1021 1.4423 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9777 -2.2749 -2.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9763 2.2434 -3.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0168 0.8694 2.4612 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0237 -0.8413 2.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5054 -1.9474 0.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5031 1.9454 0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2455 2.5454 0.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0944 1.6478 -0.5985 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2443 -2.5394 0.6036 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0931 -1.6542 -0.5814 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9335 -3.4188 -1.1744 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5392 -3.0138 -1.6721 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9321 3.4061 -1.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5379 2.9961 -1.7036 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0378 0.1344 1.2136 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4246 1.8429 1.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1503 1.0691 2.4252 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0365 -0.1218 1.2148 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4234 -1.8275 1.4893 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1491 -1.0438 2.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5592 -1.4841 -3.4693 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0149 -3.1636 -3.6218 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9360 -1.9404 -2.9291 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5579 1.4477 -3.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0135 3.1254 -3.6546 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9347 1.9095 -2.9492 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7114 -1.4218 -2.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5291 -0.1832 -1.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5278 0.1702 -1.2165 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7102 1.3996 -2.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 3 16 1 0 0 0 0 3 50 1 0 0 0 0 3 51 1 0 0 0 0 4 17 1 0 0 0 0 4 52 1 0 0 0 0 4 53 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 12 2 0 0 0 0 6 14 1 0 0 0 0 7 13 2 0 0 0 0 7 15 1 0 0 0 0 8 12 1 0 0 0 0 8 16 2 0 0 0 0 8 18 1 0 0 0 0 9 13 1 0 0 0 0 9 17 2 0 0 0 0 9 19 1 0 0 0 0 10 14 2 0 0 0 0 10 16 1 0 0 0 0 10 20 1 0 0 0 0 11 15 2 0 0 0 0 11 17 1 0 0 0 0 11 21 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 18 22 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 19 23 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 20 24 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 21 25 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 M END > 86261 > 0.8 > 1 36 38 39 34 31 17 32 18 14 37 24 26 33 30 12 20 28 6 2 10 35 25 9 19 8 5 11 4 22 23 16 13 29 21 15 27 3 7 > 27 1 -0.18 10 -0.14 11 -0.14 12 0.18 13 0.18 14 -0.15 15 -0.15 16 0.1 17 0.1 18 0.14 19 0.14 2 -0.18 20 0.14 21 0.14 28 0.15 29 0.15 3 -0.9 4 -0.9 5 0.29 50 0.4 51 0.4 52 0.4 53 0.4 6 -0.14 7 -0.14 8 -0.14 9 -0.14 > 6 > 10 1 22 hydrophobe 1 23 hydrophobe 1 24 hydrophobe 1 25 hydrophobe 1 3 cation 1 3 donor 1 4 cation 1 4 donor 6 6 8 10 12 14 16 rings 6 7 9 11 13 15 17 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 000150F500000001 > 94.2093 > 50.747 > 10165383 225 15647346186208470042 10366900 7 15140669289752916803 10369192 42 15868049145777224724 10906281 52 15769781272690334187 11578080 2 18050531185087248720 11640471 11 18337404815133966629 11796584 16 17489870423575371718 12236239 1 18410573950791719936 12363563 72 16486978435322946971 12403259 415 15647053763428667321 12553582 1 17749940073493111562 13134695 92 17603581937810514788 13590594 115 17895470324381229100 13726171 33 17415302777244996449 13911987 19 17096102294592915338 14115302 16 18202847647109499633 14294032 229 17914894246007239097 14386348 63 15770058328166827937 15081414 286 17458071482174555100 15375358 24 15697998530789552067 15664445 248 16546909761111796967 16752209 62 17917421047637762987 17980427 23 18338785832388644184 1813 80 18042976372072984206 18186145 218 17095519625679097520 20511986 3 18341034264720947176 20600515 1 17489861648434719752 21133410 230 8777202901664084021 21486144 27 16950564432226118449 21781051 124 18130511924935285239 22122407 14 17822865152368157649 221357 26 17313374600417010741 23402539 116 17632003170595154657 23557571 272 16988268876402382691 23559900 14 17346873460188478960 23598288 3 18342460391532415563 23598291 2 18336547123044335858 238 59 17242434239258323230 392239 28 9005897987166937878 474 4 17749676301986628584 574716 61 18261106438896228079 602551 16 17489586753405616360 6287921 2 16228042420547760702 633830 44 18114754853223646860 7399639 24 16449852493767858792 9981440 41 17543066136088698496 > 508.27 10.64 2.66 2.62 0.02 0.01 -1.41 0 1.2 0.01 -1.35 -0.01 0 -4.44 > 1051.987 > 294.6 > 2 5 10 $$$$