46948371 -OEChem-04192419353D 49 52 0 1 0 0 0 0 0999 V2000 -1.7868 -2.0079 -1.8133 S 0 0 0 0 0 0 0 0 0 0 0 0 7.5191 0.5172 0.4601 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6620 0.9242 -0.7424 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9629 -0.2925 2.4889 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6999 2.0310 1.6875 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3256 -2.2064 1.0734 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7729 3.0105 -2.5079 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5218 -2.0865 0.4274 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2603 -0.4486 0.1727 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8202 0.0131 1.1177 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5630 -0.1403 1.1294 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5290 1.3403 0.7508 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1907 -0.7923 0.9333 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9703 1.5020 -0.6659 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6469 -0.4824 -0.4729 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8509 2.9595 -1.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2282 -0.8896 -0.5967 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0601 -1.0282 -0.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1468 -1.9159 -1.2891 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2020 -0.8002 0.3779 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9817 -2.5814 -1.7943 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3297 -1.4593 -0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2187 -2.3379 -1.1921 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6288 -1.2232 0.4903 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0603 0.4056 1.7478 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9624 1.1437 0.8014 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7181 2.3183 0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8233 2.7090 -0.6854 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8703 1.8182 -0.5963 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3090 -0.6641 0.5187 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5313 1.7740 0.8337 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5050 -0.4567 1.7204 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6158 0.9732 -1.3802 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2627 -0.9853 -1.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9524 3.4302 -0.6826 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7344 3.5302 -0.7916 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8299 0.1365 2.5882 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7738 1.8010 1.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9377 -2.5209 0.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7018 3.9475 -2.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2469 -0.1327 1.2324 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9025 -3.2678 -2.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0933 -2.8500 -1.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0937 0.7202 1.0803 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5444 -0.4853 2.1631 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8008 1.0617 2.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7927 2.8747 0.2037 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8492 3.5982 -1.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8247 1.8693 -1.1012 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 19 1 0 0 0 0 2 26 1 0 0 0 0 2 29 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 11 1 0 0 0 0 4 37 1 0 0 0 0 5 12 1 0 0 0 0 5 38 1 0 0 0 0 6 13 1 0 0 0 0 6 39 1 0 0 0 0 7 16 1 0 0 0 0 7 40 1 0 0 0 0 8 24 2 0 0 0 0 9 17 2 0 0 0 0 9 18 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 44 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 13 15 1 0 0 0 0 13 32 1 0 0 0 0 14 16 1 0 0 0 0 14 33 1 0 0 0 0 15 17 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 20 41 1 0 0 0 0 21 23 2 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 43 1 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 47 1 0 0 0 0 28 29 2 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 M END > 46948371 > 0.8 > 1 112 144 61 34 46 134 32 72 31 155 96 14 78 111 191 13 138 97 150 118 7 180 131 179 4 26 123 181 51 167 125 109 170 21 53 90 156 60 171 59 39 80 37 11 161 71 110 142 182 79 44 126 3 185 153 95 49 162 27 81 174 35 92 127 84 88 100 105 103 189 64 82 76 186 47 87 29 2 168 121 176 77 28 17 94 24 107 113 139 83 74 52 8 108 143 116 117 50 194 152 149 86 188 36 15 173 129 184 42 148 102 69 65 166 33 25 177 67 68 19 160 30 104 75 10 147 141 192 93 195 136 154 164 41 99 106 20 133 124 101 22 187 145 63 48 159 91 114 54 190 9 158 163 73 135 151 56 165 18 12 5 119 140 169 38 89 120 130 137 6 57 43 183 70 40 157 115 146 55 23 128 62 122 66 178 98 132 193 172 175 85 45 16 58 > 40 1 -0.08 10 -0.73 11 0.28 12 0.28 13 0.28 14 0.28 15 0.46 16 0.28 17 0.2 18 0.23 19 0.04 2 -0.08 20 -0.15 21 -0.15 22 0.09 23 -0.15 24 0.54 25 0.48 26 -0.14 27 -0.15 28 -0.15 29 -0.11 3 -0.56 37 0.4 38 0.4 39 0.4 4 -0.68 40 0.4 41 0.15 42 0.15 43 0.15 44 0.37 47 0.15 48 0.15 49 0.15 5 -0.68 6 -0.68 7 -0.68 8 -0.57 9 -0.57 > 7.2 > 16 1 10 donor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 9 acceptor 5 1 9 17 18 19 rings 5 2 26 27 28 29 rings 6 18 19 20 21 22 23 rings 6 3 11 12 13 14 15 rings > 29 > 5 > 0 > 0 > 0 > 0 > 1 > 2 > 02CC601300000001 > 62.0033 > 81.294 > 10 15 18259705605595922161 10369192 42 18130795597937673981 10554248 39 17702939232787264158 10577160 103 18187631528317921421 10670039 82 16988575593276334648 10930396 42 17894918426122264329 11135609 99 9007055769550188696 11796584 16 11167938026641645054 12390115 104 17775004638801237574 12422481 6 18114454600671348796 12596602 18 17458338624528777432 12975358 362 18265629684169532825 13761468 95 13900536679031672571 13782708 43 13767914742114685320 13911987 19 17846493721498558149 14211702 104 8214152897332935392 14951699 99 18261114062827207612 15183329 4 17775567559291060000 15326921 28 15215243546074957181 15510800 12 7925638855681684048 15575132 122 18411979187372844732 17857418 61 8862672313152285266 19377110 9 16443067205496266078 19958102 18 11455880369322833492 21033648 144 18341891849541656997 21033648 29 18115592514007685525 21033650 10 14117530821953514827 21223535 225 16486981674166489696 21302155 148 18409166610453040884 22122407 14 17968383454677596688 22393880 68 11671777157032946285 2260408 40 16588301636459322306 23559900 14 17682977491985375335 2838139 119 17275097319562812520 312425 54 16588300532135399080 3663271 9 17240477001228917432 38570 142 16916798382713453914 397830 11 18113341911719885490 4058900 60 18272376352052131258 4144715 1 18187372012612221738 4169191 19 18342176644122022140 4258327 124 18271232894481759941 4756326 101 16662029354943676589 4938544 92 17385998443507758645 5104073 3 17531239518178248490 5364581 5 18114749325463885401 59682541 52 14620526597208986156 6608658 132 16845566487833240489 6697151 62 17619334421099895847 9689198 14 18261961838501743260 > 559.33 20.87 3.36 1.82 21.55 0.79 -0.07 18.46 4.09 -0.26 -1.9 -2.39 0.31 0.79 > 1184.632 > 314.3 > 2 5 10 $$$$