57398545 -OEChem-05072417373D 53 55 0 0 0 0 0 0 0999 V2000 -3.6740 -0.2779 -2.4557 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.2097 -1.8499 0.3416 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.5748 2.9820 0.0847 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0481 1.4595 -1.0691 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2958 -2.3363 1.7012 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5291 -2.7063 -0.7797 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6590 -1.1636 0.0918 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4699 -0.1159 -0.1131 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1127 -0.3056 0.2352 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7196 0.4162 -0.6168 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6562 -1.4082 -0.7216 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0446 0.6402 0.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5647 -2.1424 -0.1766 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2533 -0.1267 1.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6896 -0.7259 -0.9361 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2318 1.5028 0.3339 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5271 -1.2159 0.2442 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6976 1.8868 0.1507 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2416 0.4569 -0.3865 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8192 -0.4199 0.4216 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6440 0.9976 0.9558 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2098 -0.4004 0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4019 0.2679 -0.9881 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8166 0.0738 1.3841 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2011 1.4104 -1.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6155 1.2163 1.3381 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8077 1.8846 0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4537 -0.7619 1.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4886 0.9018 -1.5747 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4683 -2.1256 -0.8912 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4137 -0.9750 -1.7014 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3470 1.1982 -0.3373 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2729 1.3841 1.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8932 -2.8740 -0.9219 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3138 -2.6784 0.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0132 -0.6063 2.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0510 0.5976 1.2604 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1195 -1.5753 -1.3359 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3585 -0.4135 -1.7484 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6173 2.4001 0.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0544 1.2130 1.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8126 -2.2561 0.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9440 -1.2302 1.1719 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8224 2.9125 0.5208 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9763 1.9035 -0.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5158 -0.9191 0.5075 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3627 -0.3837 -0.5309 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4674 -0.9654 1.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3088 0.9529 1.9996 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6321 1.4745 0.9753 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6865 -0.4192 2.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3615 1.9434 -1.9678 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0874 1.5866 2.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 5 2 0 0 0 0 2 6 2 0 0 0 0 2 7 1 0 0 0 0 2 22 1 0 0 0 0 3 27 1 0 0 0 0 4 19 2 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 19 1 0 0 0 0 8 46 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 19 1 0 0 0 0 9 28 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 29 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 17 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 18 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 20 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 21 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 20 21 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 2 0 0 0 0 24 51 1 0 0 0 0 25 27 2 0 0 0 0 25 52 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 M END > 57398545 > 1 > 3 4 53 91 106 60 90 89 134 185 40 112 51 113 187 38 176 50 125 192 122 132 25 181 58 131 92 66 208 195 137 10 139 150 184 87 27 199 107 158 163 26 200 115 45 203 119 144 135 156 172 48 166 55 146 148 124 204 206 188 18 183 120 159 149 76 157 68 151 81 170 116 34 133 44 97 186 98 118 202 6 42 35 154 65 70 167 32 180 96 101 104 79 19 13 121 31 130 178 171 82 67 160 74 147 86 117 177 21 123 88 8 84 196 193 69 62 141 114 105 47 142 11 17 201 190 165 49 33 80 143 37 16 175 95 179 189 205 100 61 52 152 24 99 56 15 162 43 39 78 2 155 54 174 73 126 209 9 23 41 64 103 153 161 136 57 198 93 127 108 71 59 75 191 63 194 46 197 109 7 29 12 14 128 22 173 145 36 140 110 102 182 94 83 168 72 169 20 164 138 111 1 77 5 85 207 129 28 30 > 23 1 -0.18 10 0.3 13 0.36 14 0.36 19 0.57 2 1.45 22 -0.01 23 0.18 24 -0.15 25 -0.15 26 -0.15 27 0.19 3 -0.19 4 -0.57 46 0.37 5 -0.65 51 0.15 52 0.15 53 0.15 6 -0.65 7 -0.85 8 -0.73 9 0.06 > 7.6 > 7 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 6 22 23 24 25 26 27 rings 6 7 9 11 12 13 14 rings 7 10 15 16 17 18 20 21 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 036BD51100000003 > 46.4922 > 35.54 > 10165383 225 18335421224071371137 10299344 5 12829490338036031976 10554248 39 18060424616931543860 10835480 77 18341889740776440064 11135926 11 18260538992560953438 11315181 36 16200430282366310475 11475781 23 17988651765886913988 12236239 1 18410012182782700458 12616971 3 16877949368660544694 13782708 43 9006794081250336056 14849402 71 14563400430852754750 14856354 85 14923953357521850627 15021287 119 17240484744780528540 15142383 8 18412824677950322560 15183329 4 16660638579517675738 15799311 1 13623532333910849488 17093844 174 18342736342521495539 18927931 339 11527952279061239253 20281389 69 18408326596322082473 20511986 3 17917423242471513934 20621476 66 18410578370603535505 21033648 29 18271234028174076608 21130935 74 18335699481943874466 21279426 13 18272379654723369038 21756936 100 18409728448747871141 21859007 373 18336825295597748348 2303208 19 11314022487725291842 23081809 10 18115028618982072054 23198884 109 18342172276599016855 23402539 116 18060702809793428670 23424782 7 9151166559273220688 23522609 53 16806473403641957876 23559900 14 17917425466953071168 249057 25 17750522947493987591 2747138 104 8790589412602664389 2838139 119 18413105065303613013 3009799 131 17561360664969746552 32027 91 17416149203962438798 4073 2 18114186388891186722 4144715 1 18043820994539742928 4169191 19 17916586595875244960 4325135 7 10303810986654371850 444769 64 18260546701852663434 445580 167 10519978288806728058 504843 32 17703789258049256623 5104073 3 17750238178525345176 5385378 56 18041842792216191930 58083652 198 15141242195398573542 59755656 520 15791455936898031433 6086070 43 17560790061284422882 6328613 192 18413387635765749920 7226269 152 18272934907894825729 9996256 80 10665225952115343816 999808 66 8790879701153420409 > 526.52 21.54 2.37 1.41 28.21 0.13 0.34 -9.71 -2.42 -2.69 -0.13 -1.87 0.13 0.36 > 1072.776 > 305.1 > 2 5 10 $$$$