45269044 -OEChem-04192416403D 50 52 0 1 0 0 0 0 0999 V2000 -0.7465 -1.3243 1.6196 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.7208 -0.4064 -2.0087 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5244 2.2055 -1.0237 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 0.0085 -0.6269 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1353 0.2049 -0.5792 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2138 1.6613 -1.4669 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6432 2.1156 -0.2988 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7654 1.3882 0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6456 1.3481 -1.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2037 2.6970 -2.5943 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9385 -0.6377 -0.1612 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2926 3.2820 0.3809 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4549 -1.7305 -0.8576 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5688 -0.1891 0.9992 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5371 1.8271 1.1731 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0642 3.7210 1.4568 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1865 2.9935 1.8529 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7903 -0.9672 -0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6018 -2.3747 -0.3934 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7157 -0.8332 1.4635 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8022 -2.2344 -2.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0390 0.9782 1.7676 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2322 -1.9261 0.7672 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2355 -1.7511 0.8532 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9943 -1.3451 -0.7526 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8847 -2.9132 1.2706 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6436 -2.5070 -0.3354 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0887 -3.2910 0.6762 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1821 0.7450 -1.9168 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7879 2.3361 -3.4484 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8178 2.8896 -2.9406 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6404 3.6545 -2.2902 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5785 3.8642 0.0939 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0869 -0.6201 -1.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4192 1.2800 1.4953 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1745 0.3321 -1.5875 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7910 4.6289 1.9866 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7879 3.3361 2.6899 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0173 -3.2280 -0.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2195 -0.4941 2.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3974 -3.0174 -2.5866 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6855 -1.4266 -2.8344 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8205 -2.6616 -1.8747 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3596 0.9298 2.8151 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9449 0.9938 1.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4151 1.9177 1.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1253 -2.4274 1.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4661 -3.5354 2.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5825 -2.8158 -0.7878 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5943 -4.1957 1.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 3 9 2 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 4 34 1 0 0 0 0 5 8 1 0 0 0 0 5 18 1 0 0 0 0 5 36 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 12 2 0 0 0 0 8 15 2 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 16 1 0 0 0 0 12 33 1 0 0 0 0 13 19 1 0 0 0 0 13 21 1 0 0 0 0 14 20 2 0 0 0 0 14 22 1 0 0 0 0 15 17 1 0 0 0 0 15 35 1 0 0 0 0 16 17 2 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 24 2 0 0 0 0 18 25 1 0 0 0 0 19 23 2 0 0 0 0 19 39 1 0 0 0 0 20 23 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 24 26 1 0 0 0 0 25 27 2 0 0 0 0 26 28 2 0 0 0 0 26 48 1 0 0 0 0 27 28 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 M END > 45269044 > 0.8 > 1 29 106 88 98 13 59 78 37 84 72 104 92 89 108 47 75 110 30 100 28 27 35 64 105 85 52 91 17 80 45 65 109 94 57 55 76 103 83 34 107 40 21 38 58 77 95 82 50 99 42 16 41 49 93 18 15 48 20 71 26 69 23 67 66 19 32 56 74 51 68 24 43 25 63 86 7 87 8 90 14 44 22 73 79 62 60 53 6 10 61 2 54 46 70 39 4 31 97 36 11 33 96 9 81 12 101 5 3 102 > 39 1 -0.18 11 0.12 12 -0.15 13 -0.14 14 -0.14 15 -0.15 16 -0.15 17 -0.15 18 0.1 19 -0.15 2 -0.18 20 -0.15 21 0.14 22 0.14 23 -0.15 24 0.18 25 0.18 26 -0.15 27 -0.15 28 -0.15 3 -0.57 33 0.15 34 0.37 35 0.15 36 0.4 37 0.15 38 0.15 39 0.15 4 -0.55 40 0.15 47 0.15 48 0.15 49 0.15 5 -0.6 50 0.15 6 0.2 7 -0.14 8 0.1 9 0.57 > 6 > 8 1 10 hydrophobe 1 3 acceptor 1 4 donor 1 5 cation 1 5 donor 6 11 13 14 19 20 23 rings 6 18 24 25 26 27 28 rings 6 7 8 12 15 16 17 rings > 28 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 02B2C03400000001 > 114.6156 > 40.596 > 10483366 6 17679559174784814741 1100329 8 18338525153575184457 11552529 35 18268426846170695058 11578080 2 15553074124358789329 12166972 35 17385439942592407630 12363563 72 18335145314370281038 12422481 6 17914927295405308027 12553582 1 18057896937871461815 12596599 1 18334862679815203742 12633257 1 18197215846037545808 12788726 201 18339092561044989995 13004483 165 18202273723831121967 13009979 54 18337685160528847856 131258 38 17107110840927397451 133893 2 17533242940022974996 13583140 156 16844995811433580674 14178342 30 18268717108365974798 14251757 17 17750223876315761479 14341114 328 15410613739257297054 14856354 85 18127979599231922052 14866123 147 18123473778526464051 15420108 30 17545884824324847777 17974551 9 17558829473381076512 18603816 31 16159579925307829602 20505436 4 17253778905576546533 20600515 1 17970603337918924784 20775530 9 18334863860767926698 21421861 104 18125176067445015801 23419403 2 17976785951989785565 23557571 272 18342447128066458619 23559900 14 18261384598316298542 23572383 38 18338502127664868047 3027735 51 17972861589116211407 345986 75 17914638265438575651 4280585 95 17967802843717674054 508706 21 18198633133421197198 57527295 17 17911522309915550549 6004065 56 17985245599239407111 602551 16 18192436260612600226 613672 6 18342451569210829359 > 564.14 9.75 4.68 2.12 4.38 1.82 -0.58 -10.22 0.29 -2.9 0.87 0.04 0.76 -0.09 > 1196.812 > 316 > 2 5 10 $$$$