69154767 -OEChem-04252403233D 55 58 0 1 0 0 0 0 0999 V2000 5.8423 -1.4973 -1.9130 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9589 -0.5205 -0.0156 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6844 1.9025 -0.3283 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3235 0.7618 0.3991 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8618 -1.5373 1.0707 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0010 1.6697 -0.4841 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7023 0.4997 3.3351 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2172 -2.0587 -0.1812 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1304 -0.6640 1.1796 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3835 -0.6599 0.3171 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5808 -1.5096 -1.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6587 -0.4628 0.8594 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6715 0.2919 2.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2265 -0.5182 -0.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4667 -1.3490 -2.2666 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0068 0.8274 0.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9246 -0.1824 0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1472 3.2011 -0.6595 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1410 0.3985 -0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4573 -1.4007 0.7935 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3342 3.5260 -2.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7493 4.3003 0.2191 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4376 -0.2289 -0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6492 -1.3647 -0.8973 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4813 0.2993 0.6439 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9046 -1.9722 -0.9192 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7367 -0.3081 0.6221 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9483 -1.4439 -0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2350 -1.6840 1.5806 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5783 -1.6365 0.7793 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7414 0.1238 0.9907 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5434 -1.3840 -1.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6929 -2.5278 -0.6388 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9037 1.2786 1.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5803 -0.1083 2.7233 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1356 0.4834 -1.3851 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2832 -0.6817 -0.7116 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2276 -2.1242 -3.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3156 -0.3759 -2.7498 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9307 3.1691 -0.4597 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0829 -2.2667 0.9681 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8944 1.0103 2.9809 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1167 1.0985 4.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1532 4.4737 -2.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1043 2.7430 -2.7721 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3937 3.6115 -2.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6075 4.0715 1.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2706 5.2639 0.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8248 4.4153 0.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8497 -1.7889 -1.5002 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3345 1.1820 1.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0573 -2.8564 -1.5329 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5419 0.1124 1.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3715 -2.8816 -0.7485 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9748 -1.6757 0.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 6 1 0 0 0 0 3 16 1 0 0 0 0 3 18 1 0 0 0 0 4 12 1 0 0 0 0 4 16 2 0 0 0 0 5 12 2 0 0 0 0 5 20 1 0 0 0 0 6 19 2 0 0 0 0 7 13 1 0 0 0 0 7 42 1 0 0 0 0 7 43 1 0 0 0 0 8 28 1 0 0 0 0 8 54 1 0 0 0 0 8 55 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 29 1 0 0 0 0 10 14 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 15 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 17 1 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 18 40 1 0 0 0 0 19 23 1 0 0 0 0 20 41 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 50 1 0 0 0 0 25 27 2 0 0 0 0 25 51 1 0 0 0 0 26 28 2 0 0 0 0 26 52 1 0 0 0 0 27 28 1 0 0 0 0 27 53 1 0 0 0 0 M END > 69154767 > 0.8 > 1 32 22 49 19 42 20 9 40 33 10 11 39 46 28 37 43 30 16 36 51 45 18 48 34 47 21 15 25 35 7 50 2 8 3 5 23 44 4 12 24 38 29 27 17 13 14 26 6 41 31 > 34 1 -0.56 10 0.27 11 0.27 12 0.48 13 0.27 14 0.28 15 0.28 16 0.11 18 0.26 19 0.23 2 -0.81 20 0.16 23 0.05 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.1 3 0.31 4 -0.57 41 0.15 42 0.36 43 0.36 5 -0.62 50 0.15 51 0.15 52 0.15 53 0.15 54 0.4 55 0.4 6 -0.71 7 -0.99 8 -0.9 9 0.41 > 6.2 > 14 1 1 acceptor 1 2 cation 1 6 acceptor 1 7 cation 1 7 donor 1 8 cation 1 8 donor 3 18 21 22 hydrophobe 3 3 4 16 cation 3 4 5 12 cation 5 3 6 16 17 19 rings 6 1 2 10 11 14 15 rings 6 23 24 25 26 27 28 rings 6 4 5 12 16 17 20 rings > 28 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 041F37CF00000001 > 71.9276 > 71.331 > 10369192 42 17415254386513182640 10670039 82 17969229945681488734 10692045 39 9511196109696976836 11607047 74 17554596672090656201 12166972 35 17023178306576472790 12236239 1 17167861929041668490 12516196 113 18409164437341487363 12553582 1 18261663831721156731 12623949 98 17561091310169583054 12788726 201 17894908482043573392 13009979 54 18271817856322304321 131258 43 17985290661735498764 13402501 40 17846223241369860558 13533116 47 16917067793232635938 13540713 5 17607238767165550626 13673619 4 17846504712251400686 13782708 43 18131068187028612190 13911987 19 17458354039076835443 14117953 113 18412819197714692647 14294032 229 17826235086023001925 14341114 176 17132113571875426043 14347332 77 18263642853877851278 14556957 393 17458922447848963708 14739800 52 10954001733205447919 14767858 380 17821734939733336046 14955137 171 18340492265707679315 15840311 113 17917429865669553849 16994733 274 14634862025411429095 17844677 252 17060624416722200523 1813 80 18408318900167930053 18222031 100 18335977640698741635 19319366 153 17168134655007104466 20157964 124 14345790543817584530 20197701 30 8718828686978808269 20642791 239 17096102388211458964 21033650 10 18048902718662003678 21049683 271 17676776473958220909 21267235 1 18410859902164017819 21285901 2 18342747273688212606 21403212 168 10807663246212116645 21641784 216 17604153623063070868 21781055 127 9871204907070287930 23522609 53 18193303852101013328 23557571 272 18411981321501806628 23559900 14 18193269913848994115 23569943 247 18127136281666140779 283562 15 18188772738633004800 2838139 119 13984661472960568751 314173 85 18411128139460379737 4017518 198 17476644647588011244 46194498 28 18202565073576287412 465052 167 16272215176151533478 469060 322 18187932711802657921 6058803 2 17461997657839949272 621550 5 17989205919557571504 7237137 82 17968375641746671781 7399639 24 18130207312568278792 9658208 31 17837478666142867945 > 535.49 14.31 3.28 1.94 4.58 5.07 -0.57 -12.52 3.32 1.96 1.48 -3.25 0.1 0.78 > 1154.487 > 295.4 > 2 5 10 $$$$