69835530 -OEChem-04252406323D 83 87 0 1 0 0 0 0 0999 V2000 -1.1162 3.0183 -2.4523 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.0479 4.9850 -0.0573 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.0715 1.2021 0.4479 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.3730 2.3512 -1.4789 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3861 -0.9344 2.5360 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3697 1.4429 -0.7270 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6919 -1.8813 -1.1254 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4492 -1.1161 -0.4641 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9595 2.7868 0.2274 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3684 -0.0752 1.0393 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6315 -1.7536 0.9380 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4099 0.3174 -0.1762 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0035 1.1202 -1.3436 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1718 0.6110 1.1247 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8358 -1.5646 -0.6538 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6247 -1.4268 -1.6404 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9456 0.6307 -0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3840 -0.7171 1.1083 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1697 2.6013 -0.9911 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3300 2.1155 1.3658 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0786 -0.9252 0.6799 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8986 -3.0717 -0.9072 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6153 -2.9292 -1.9262 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0304 -3.4707 -2.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9887 0.0611 1.4206 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2825 -1.7403 0.3717 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8024 0.7268 0.7959 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4950 -2.3761 0.9321 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7020 -1.6819 2.3973 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3305 -1.8874 3.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7806 1.1909 -0.5193 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2051 1.5744 1.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7465 -1.8206 0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0881 -1.8212 0.7956 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1616 2.5025 -0.8026 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5858 2.8861 1.5447 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5641 3.3501 0.2294 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1377 -1.2244 -0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2190 0.1493 -0.3173 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0509 -2.0872 -0.6953 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2134 0.6602 -1.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0455 -1.5763 -1.5293 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1267 -0.2026 -1.7574 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3845 1.0785 -2.2473 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0027 0.7850 -1.6335 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1987 0.2362 1.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7094 0.1591 2.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4587 -1.4154 0.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3373 -1.0974 -1.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9903 -0.9334 -2.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5739 -1.1460 -1.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2035 3.1057 -0.8849 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6826 3.1095 -1.8161 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9506 2.2772 2.2545 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3585 2.5764 1.5812 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1951 -0.7522 -0.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9354 -3.3768 -1.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5610 -3.6096 -0.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1178 -3.4578 -1.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0336 -3.1316 -2.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4676 -3.0723 -3.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0064 -4.5614 -2.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7060 1.1012 1.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9576 -0.1024 2.5034 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8885 2.3904 0.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3214 -1.5580 -0.7073 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9525 -2.7744 0.5008 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9190 -0.7690 1.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0192 -3.0746 0.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5690 -2.5081 0.7611 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3033 -2.7031 1.9579 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4033 -2.4370 2.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0896 -0.6898 2.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3911 -1.7692 4.1075 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -2.8973 2.8283 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4711 0.5364 -1.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2355 1.2517 2.8641 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0850 -1.2797 1.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3250 -2.8635 1.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8973 3.5331 2.3609 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0016 -3.1605 -0.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7562 -2.2482 -2.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9082 0.1777 -2.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 2 37 1 0 0 0 0 3 39 1 0 0 0 0 4 41 1 0 0 0 0 5 18 1 0 0 0 0 5 30 1 0 0 0 0 6 17 2 0 0 0 0 7 33 2 0 0 0 0 8 12 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 65 1 0 0 0 0 10 17 1 0 0 0 0 10 25 1 0 0 0 0 10 68 1 0 0 0 0 11 26 1 0 0 0 0 11 29 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 13 19 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 20 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 22 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 23 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 18 21 1 0 0 0 0 18 26 1 0 0 0 0 18 27 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 25 1 0 0 0 0 21 28 1 0 0 0 0 21 56 1 0 0 0 0 22 24 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 24 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 26 66 1 0 0 0 0 26 67 1 0 0 0 0 27 31 2 0 0 0 0 27 32 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 29 30 1 0 0 0 0 29 72 1 0 0 0 0 29 73 1 0 0 0 0 30 74 1 0 0 0 0 30 75 1 0 0 0 0 31 35 1 0 0 0 0 31 76 1 0 0 0 0 32 36 2 0 0 0 0 32 77 1 0 0 0 0 33 34 1 0 0 0 0 34 38 1 0 0 0 0 34 78 1 0 0 0 0 34 79 1 0 0 0 0 35 37 2 0 0 0 0 36 37 1 0 0 0 0 36 80 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 39 41 1 0 0 0 0 40 42 2 0 0 0 0 40 81 1 0 0 0 0 41 43 2 0 0 0 0 42 43 1 0 0 0 0 42 82 1 0 0 0 0 43 83 1 0 0 0 0 M END > 69835530 > 1.8 > 1 205 149 154 15 42 137 72 39 89 66 67 199 120 179 167 35 116 145 192 157 100 140 59 34 182 56 160 181 180 158 3 144 165 132 150 93 130 135 189 173 23 6 183 73 166 102 29 201 134 101 41 125 94 21 207 169 12 46 88 141 65 118 159 191 64 186 147 63 54 114 190 202 184 126 26 112 81 177 2 109 164 129 170 13 204 197 176 193 122 51 168 108 163 27 106 77 146 30 62 38 9 206 121 117 175 156 40 198 171 131 188 85 185 153 187 90 127 43 95 203 20 172 68 151 76 194 47 84 49 110 92 74 196 32 55 161 17 28 14 123 133 31 139 5 152 16 91 83 200 78 69 58 8 11 128 37 79 174 96 33 119 142 136 124 82 104 155 25 103 99 98 24 195 97 53 60 71 36 113 19 86 10 87 115 18 50 70 80 52 143 61 105 44 148 138 4 57 162 111 22 107 48 75 45 7 178 > 44 1 -0.18 10 -0.73 11 -0.66 12 0.33 15 0.27 16 0.27 17 0.57 18 0.42 19 0.27 2 -0.18 20 0.27 25 0.3 26 0.3 27 -0.14 29 0.3 3 -0.18 30 0.28 31 -0.15 32 -0.15 33 0.57 34 0.2 35 0.18 36 -0.15 37 0.18 38 -0.14 39 0.18 4 -0.18 40 -0.15 41 0.18 42 -0.15 43 -0.15 5 -0.56 6 -0.57 65 0.36 68 0.37 7 -0.57 76 0.15 77 0.15 8 -0.81 80 0.15 81 0.15 82 0.15 83 0.15 9 -0.9 > 13.6 > 13 1 10 donor 1 28 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 cation 1 9 cation 1 9 donor 6 27 31 32 35 36 37 rings 6 38 39 40 41 42 43 rings 6 5 11 18 26 29 30 rings 6 8 15 16 22 23 24 rings 6 9 12 13 14 19 20 rings > 43 > 0 > 2 > 0 > 0 > 0 > 1 > 2 > 04299B0A00000001 > 111.7422 > 65.972 > 10190206 1 18335705983801264497 10483366 6 17749100128293263101 10842051 180 16200432477094813575 11007060 377 18113339704850013345 11456790 92 11675142796923144262 11475781 23 17894912957763648194 12788726 201 18187638085915187769 13383665 225 18261972807722253988 13782708 43 17632301133476567255 13811026 1 18409445890769592876 14118638 360 18411423904515788762 14294032 229 17750792138711796485 14340393 91 18270679745343254387 14931854 50 18260819394401878063 15082195 135 18335435599126652724 15131766 46 12541854849288849910 15183329 4 17822008722375984203 15198563 99 18409730621638294637 15276724 80 18337390414409141327 16992727 255 17967526870773995981 16994733 274 15647322027750802557 19958102 18 18340775840543901282 21033648 29 11747518188777086558 21458453 9 11815904478623438103 24771750 20 17397558974380683524 4173938 77 16226916426093947356 42767 39 18412543249548417447 44880568 143 18408323272555673669 508706 21 18042424464717955482 5776283 40 17968371360329077809 > 854.87 23.01 4.66 2.28 3.5 3.09 -0.49 -5.97 13.29 -1.6 1.15 0.26 -0.7 2.89 > 1787.122 > 485.5 > 2 5 10 $$$$