43909072 -OEChem-05181319333D 43 45 0 0 0 0 0 0 0999 V2000 4.2904 1.2926 0.0416 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8594 2.3999 -0.7178 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6832 1.1222 1.4352 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3440 0.6128 1.6962 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5966 -0.1641 -0.8262 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6356 1.7652 -0.2232 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3197 -2.9684 1.2611 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5518 1.4313 -0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2263 1.6533 -0.1597 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9535 2.1178 -1.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7611 0.8558 0.9589 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5645 2.2289 -1.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3721 0.9670 0.8969 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9912 1.5999 0.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8523 0.4081 -0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5692 1.2567 0.6764 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8700 -1.3448 -0.4436 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9037 -0.1622 -1.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6066 -0.1363 1.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0417 -2.0015 -1.3469 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7093 -1.2769 -1.5137 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4121 -1.2511 0.7976 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9737 -1.8639 0.8368 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4635 -1.8213 -0.4744 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3521 -3.1410 -0.9477 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5238 -3.5799 0.3552 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5488 2.5673 -1.8821 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2037 0.3241 1.7961 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1109 2.7648 -1.9841 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1716 0.4966 1.7038 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9930 2.2428 -0.6489 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4263 2.2207 1.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7433 -0.0613 -1.8391 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9824 2.2796 -1.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3191 0.2518 -2.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5742 0.2972 2.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9251 -1.6327 -2.3623 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7490 -1.7213 -2.5039 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9990 -1.6755 1.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6198 -1.4209 1.5868 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0905 -2.6894 -0.6554 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7002 -3.6685 -1.6346 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0080 -4.4637 0.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 4 16 2 0 0 0 0 5 17 1 0 0 0 0 5 33 1 0 0 0 0 6 9 1 0 0 0 0 6 16 1 0 0 0 0 6 34 1 0 0 0 0 7 23 1 0 0 0 0 7 26 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 12 1 0 0 0 0 10 27 1 0 0 0 0 11 13 2 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 17 20 1 0 0 0 0 17 23 2 0 0 0 0 18 21 1 0 0 0 0 18 35 1 0 0 0 0 19 22 2 0 0 0 0 19 36 1 0 0 0 0 20 25 2 0 0 0 0 20 37 1 0 0 0 0 21 24 2 0 0 0 0 21 38 1 0 0 0 0 22 24 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 M END > 43909072 > 0.8 > 2 179 213 165 108 77 91 40 128 134 61 101 210 152 4 106 37 161 81 167 160 157 185 80 189 33 139 162 209 27 154 62 200 83 109 174 142 6 119 73 31 94 41 175 12 150 199 70 120 188 207 170 110 43 155 76 55 131 96 104 124 64 125 113 202 206 145 214 196 195 69 42 182 26 89 65 51 102 203 66 19 18 54 193 187 68 211 107 36 138 71 169 205 127 135 60 46 204 13 163 186 183 176 86 28 92 87 121 192 151 130 93 16 103 29 21 201 197 166 140 141 148 7 45 67 97 198 116 63 184 129 122 88 126 57 149 164 180 177 181 118 171 9 44 191 143 82 1 212 208 194 3 123 75 146 85 53 98 168 172 78 173 178 15 84 147 34 132 153 5 156 22 190 117 35 38 50 100 49 105 56 17 159 95 79 11 48 72 112 133 58 23 10 59 115 215 111 52 99 14 8 47 144 32 24 137 20 74 39 114 90 25 30 136 158 > 41 1 1.45 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.2 15 -0.14 16 0.57 17 0.2 18 -0.15 19 -0.15 2 -0.65 20 -0.15 21 -0.15 22 -0.15 23 0.16 24 -0.15 25 -0.15 26 0.16 27 0.15 28 0.15 29 0.15 3 -0.65 30 0.15 33 0.42 34 0.37 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.76 6 -0.55 7 -0.62 8 -0.01 9 0.12 > 7 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 1 7 acceptor 6 15 18 19 21 22 24 rings 6 7 17 20 23 25 26 rings 6 8 9 10 11 12 13 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 029DFFD000000002 > 67.7958 > 45.691 > 10763959 59 9943541716557088641 11089746 13 9511468801428454905 11595378 159 15719668878628827747 11796584 16 17896313782779896589 12422481 6 17458622380512638127 12596602 18 17095239207206313057 13150687 139 18056734583221760572 13533116 47 18334292054860895241 13583140 156 17459772460500528552 1361 2 18341328911950845874 14251740 57 18113893913965154262 14347332 77 18411982494798225925 15001296 14 18189341177844988695 15119646 104 18408040719863619399 15238133 3 9006757797461526014 15250474 111 18260555528332405111 15348495 7 6555406544303147957 15537594 2 17968377858123421399 15799311 1 18264189380007850827 17134984 74 18340209583597751783 17138139 8 17751934527007994798 17857418 61 18333453157885793967 18365409 1 17978221661405035292 19301679 30 18412256251876916009 19315092 285 18261679276344309146 20567600 247 18336267856187347311 20645477 70 18273492364601087664 21197605 99 18337389336114374194 21285901 2 17703792539303575572 22224240 67 18336271133522142808 23516275 137 17170360036218534526 25222932 49 17749114339917857837 314194 84 18409728435430836089 33382 64 18335135389059186105 338550 245 18338515227510105087 4340502 62 17967822613610724584 46194498 28 17632015239400606869 463206 1 18261675857624667887 5104073 3 18187081814673055809 513532 50 13398621780325875074 5326457 24 18408885140145291233 7970288 3 18264772052825895071 > 506.37 15.53 3.65 1.41 21.99 2.65 0 6.02 -0.4 -4.38 -0.38 0.22 0.18 -0.9 > 1077.172 > 279.9 > 2 5 10 $$$$