53394447 -OEChem-09192615053D 50 53 0 0 0 0 0 0 0999 V2000 -0.4603 2.6950 0.8477 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6127 2.9561 1.8186 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8313 -0.5965 -1.2959 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2045 -1.7374 -2.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6991 0.1873 -0.5695 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4616 -3.0131 -1.2938 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9349 1.1724 0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5798 0.9518 -0.3141 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5481 -0.1422 -1.1479 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2714 -3.4169 -0.4179 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6026 -4.6413 0.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0881 0.1007 -0.4231 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6255 1.7301 0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5867 2.1184 0.8754 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9667 1.3868 -0.3732 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9756 2.0441 1.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7129 1.0499 0.3911 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8021 0.4991 0.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4384 -5.0233 1.3364 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0902 0.2140 -0.1883 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3950 1.9850 -1.5586 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3875 -0.1121 1.5186 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5049 0.8251 -1.3828 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6617 1.7046 -2.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9257 -0.6739 0.5089 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2307 -0.9916 2.1982 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4973 -1.2719 1.6944 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0952 -1.4640 -2.6808 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3997 -1.9117 -2.8283 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7032 -3.8290 -1.9855 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3424 -2.8681 -0.6567 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2742 -0.6383 -1.6469 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4012 -3.6261 -1.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9957 -2.5978 0.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4824 -4.4366 1.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8522 -5.4896 -0.2117 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6709 -0.6685 -0.9183 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0242 2.8983 1.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7916 1.0055 0.5218 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6954 -5.9021 1.9359 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1869 -4.2068 2.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4516 -5.2631 0.7458 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7498 2.6727 -2.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4072 0.0795 1.9483 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4908 0.6206 -1.7951 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9947 2.1705 -2.9854 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9198 -0.9077 0.1335 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8981 -1.4578 3.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1532 -1.9568 2.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9549 3.5721 2.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 16 1 0 0 0 0 2 50 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 4 6 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 5 7 2 0 0 0 0 5 12 1 0 0 0 0 6 10 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 19 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 17 2 0 0 0 0 12 37 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 14 38 1 0 0 0 0 15 18 1 0 0 0 0 15 21 2 0 0 0 0 16 17 1 0 0 0 0 17 39 1 0 0 0 0 18 20 1 0 0 0 0 18 22 2 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 23 1 0 0 0 0 20 25 2 0 0 0 0 21 24 1 0 0 0 0 21 43 1 0 0 0 0 22 26 1 0 0 0 0 22 44 1 0 0 0 0 23 24 2 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 25 27 1 0 0 0 0 25 47 1 0 0 0 0 26 27 2 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 M END > 53394447 > 0.8 > 1 230 200 237 217 36 215 190 133 71 203 127 83 5 226 151 107 93 84 96 163 225 222 209 109 233 112 79 159 166 91 221 239 141 114 234 105 19 196 104 207 129 228 63 150 201 130 229 144 49 39 208 134 77 152 28 82 122 177 90 171 139 153 145 172 202 191 126 219 212 232 220 60 55 188 131 216 160 238 173 128 110 179 178 224 54 205 35 187 69 213 18 218 99 6 89 157 78 204 26 183 41 123 74 182 98 117 34 103 47 210 211 12 235 120 140 75 137 30 176 158 124 81 38 214 156 95 198 44 167 155 180 87 125 147 94 135 68 164 113 169 236 192 20 72 45 108 197 13 116 22 142 111 194 48 115 46 29 73 168 132 175 14 199 65 70 16 184 62 24 9 162 100 61 161 33 42 106 170 67 149 21 231 138 32 186 7 10 227 43 52 85 11 121 86 148 53 143 15 97 146 136 80 40 27 174 88 2 101 118 58 102 50 64 119 206 195 3 59 17 193 56 165 92 51 189 76 4 66 223 57 154 181 37 185 23 8 25 31 > 32 1 -0.57 12 -0.15 13 0.57 14 -0.15 15 0.09 16 0.08 17 -0.15 2 -0.53 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 0.05 32 0.15 37 0.15 38 0.15 39 0.15 4 0.26 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.15 50 0.45 8 -0.09 9 -0.3 > 6 > 8 1 1 acceptor 1 19 hydrophobe 1 2 donor 1 3 cation 5 3 5 7 8 9 rings 6 15 18 20 21 23 24 rings 6 18 20 22 25 26 27 rings 6 5 7 12 14 16 17 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 032EBC0F00000001 > 64.6317 > 40.713 > 10074138 170 17835492180060578242 10090160 65 18201992266013805068 10305334 12 16262286685010837618 10764073 3 17099991189557136778 114674 6 18339377296028959578 11991303 11 18192435388860567358 12156800 1 17340365570728021034 12160290 23 17696195090386503566 12236239 1 16343705465197548805 12553582 1 17261040922216171262 12596602 18 16845300487971310659 12788726 201 16756075857906331246 13140716 1 18059006311002728908 13583140 156 18115569548327346008 13911987 19 18270398437559863756 14659021 117 16391265565974359546 17138139 8 16698041860243993965 18681886 176 17750818686568720004 20511986 3 16988565680449896697 20693207 138 18190752929326142493 21033648 29 18268131206092194792 21033650 10 16806460097448737213 22440779 20 16962165199206948777 23557571 272 18113339687248813589 23559900 14 18114747014591762292 238918 7 18336271244389614778 469060 322 18191292991599634975 57527295 17 18195236725144433397 66674814 147 17690266536923687759 86090 222 18266203744859847331 9709674 26 18262237699317836365 > 538.93 9.59 4.81 1.96 3.42 7.8 -0.06 -3.38 1.51 -4.61 1.4 0.76 0.06 3.67 > 1186.573 > 292.4 > 2 5 10 $$$$