70751160 -OEChem-04232408413D 46 48 0 0 0 0 0 0 0999 V2000 -3.3263 -0.5013 2.3703 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.3218 2.2036 0.7369 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4062 2.9684 0.7495 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1757 1.4816 -1.8665 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 1.3825 -0.2156 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6144 0.3244 -0.4870 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3144 -0.1555 -0.7112 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2005 0.0508 -0.7866 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5753 -0.1198 -1.4153 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1476 2.2845 -0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4545 1.5834 0.1196 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2144 1.8404 0.2934 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8040 -0.4646 -0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3516 0.8960 0.2828 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6210 -1.9039 0.3963 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4709 -0.9486 0.4065 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3035 0.7810 -0.8652 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5237 0.1142 1.3589 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6092 -0.8341 1.4285 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2182 -0.8941 0.9438 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5478 -0.8018 -1.4477 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9498 -1.1569 0.2964 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4739 -2.9023 -0.7494 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3760 -1.6609 1.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7058 -1.5687 -1.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1199 -1.9983 -0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5814 -0.1462 -1.5273 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0747 -0.6694 0.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6596 0.4905 -2.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7285 -1.1699 -1.6881 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2301 2.7189 -1.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9914 3.0998 0.4933 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6319 -2.4748 1.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8566 0.1645 2.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9795 -0.2599 -1.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6971 -1.4386 2.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2438 -0.4704 -2.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0628 -0.6301 -0.6574 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7874 -1.8580 0.3828 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0505 -0.4219 1.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5491 -2.4262 -1.7331 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5115 -3.4241 -0.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2625 -3.6612 -0.6949 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7124 -2.0038 2.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2858 -1.8302 -2.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0216 -2.5952 0.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 11 2 0 0 0 0 3 12 2 0 0 0 0 4 17 2 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 35 1 0 0 0 0 8 9 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 12 14 1 0 0 0 0 13 20 1 0 0 0 0 13 21 2 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 15 16 1 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 15 33 1 0 0 0 0 16 19 2 0 0 0 0 18 19 1 0 0 0 0 18 34 1 0 0 0 0 19 36 1 0 0 0 0 20 24 2 0 0 0 0 21 25 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 26 1 0 0 0 0 24 44 1 0 0 0 0 25 26 2 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 M END > 70751160 > 0.8 > 2 39 64 29 85 94 78 46 34 107 40 33 24 36 101 38 96 92 31 89 60 81 80 63 98 69 58 54 74 106 99 102 68 100 103 109 50 53 52 97 112 55 67 93 27 20 104 47 77 41 82 15 56 111 95 73 61 88 12 35 30 51 79 32 108 28 25 90 110 84 6 57 86 10 83 71 42 7 21 45 14 65 75 11 4 22 26 91 49 59 16 62 9 43 13 23 19 1 18 76 17 66 3 44 37 105 5 8 70 72 87 48 > 31 1 -0.18 10 0.36 11 0.57 12 0.62 13 0.12 14 0.03 15 0.14 16 -0.03 17 0.62 18 -0.15 19 -0.15 2 -0.57 20 0.18 21 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.57 34 0.15 35 0.37 36 0.15 37 0.15 4 -0.57 44 0.15 45 0.15 46 0.15 5 -0.66 6 -0.48 7 -0.54 8 0.3 9 0.3 > 5 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 3 15 22 23 hydrophobe 6 13 20 21 24 25 26 rings 6 5 6 8 9 10 11 rings 6 7 14 16 17 18 19 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 18 > 043793B800000002 > 89.8798 > 40.597 > 10 15 14548732932547449362 10319926 262 15625957447017399119 10498660 4 10953745473849433956 11545043 162 18059566949862831600 117089 54 18339090276482227894 11796584 16 17749096821052140843 11991303 11 17898849037882980717 12403259 118 12247098870924069330 12422481 6 17346600725022238622 12596602 18 17418088836556491930 12633257 1 15769762564340286624 12760667 363 18410291415475252555 12892183 10 15267072414641038740 12925494 130 14690639103669965411 13533116 47 18339078314960203025 13583140 156 14261086341704821565 1361 87 17968384532376713627 13914758 101 18131067139815493551 13955234 65 18055067928629128248 14123256 34 18408887330183544974 14251764 30 18412826859076758274 14739800 52 15768078240885437057 14931854 50 17458621181663472154 14950920 106 16415186914746682139 15183329 4 16588013607272502711 15188451 53 17275094068541705263 15519825 34 15051150403436986167 17349148 13 17916312800214954943 17857418 61 18342737433617352815 17870717 6 17022617603112688083 1813 80 18201164320656812764 18222031 100 18130224977732032389 193927 3 18335140869279154486 20028762 73 18059569252119095511 21682296 61 18342740671859625023 21774942 28 12829473824003278526 22393880 68 15864352492620107185 22950370 63 18411703145460905856 23522609 53 18125192465140158288 23559900 14 17458904950357978981 270888 7 9295283950187465918 2748736 6 8574417700358516054 2838139 119 9007056846927538402 3004659 81 17749101209996858354 312423 11 18335426776340783613 3472631 163 8070023385013373322 34797466 226 16443910608361169749 3737641 26 17986395478017501174 392239 28 15985104154445297787 465052 167 18340771545523786655 474113 269 17988630931628490895 5104073 3 18131913758292876648 56633871 153 18130782391230393071 636775 72 9796256641699035794 6431902 208 18409167684205459530 7808743 9 9007050270973606788 7970288 3 18412541020091735974 960060 61 17822286941915008925 > 504.39 15.97 2.69 1.59 4.9 0.57 0.29 -14.54 -0.3 0.86 -0.02 -1 -0.24 -0.29 > 1069.26 > 280.8 > 2 5 10 $$$$