24881940 -OEChem-04252412043D 50 53 0 0 0 0 0 0 0999 V2000 -4.0038 4.6395 -0.5137 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.3321 -2.9270 0.2607 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6795 -1.5328 0.7350 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7235 0.3533 -0.2299 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4505 -1.2988 -0.2436 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4910 -2.1886 0.4890 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9875 0.8834 -0.7604 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9288 -0.3146 1.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6165 1.8847 0.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5233 0.6473 2.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8215 1.2670 1.5882 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1115 -0.5658 -1.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6537 -0.7578 -0.9411 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1513 -2.0344 -0.6889 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7922 0.3391 -0.9615 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7877 -2.2142 -0.4571 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4285 0.1595 -0.7299 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9263 -1.1172 -0.4776 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7445 -0.5754 0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7657 0.4946 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4346 -0.3738 -0.2203 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1074 0.1618 0.2639 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1362 -1.9977 0.2578 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4610 1.8484 -0.2156 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5072 -1.2411 0.5155 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1058 1.1488 0.2808 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4557 2.8305 -0.1982 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7771 2.4811 0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8059 1.4028 -1.7092 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6969 0.0701 -0.9634 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5896 -1.1848 0.9539 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9764 -0.6792 1.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9701 2.7673 0.2971 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5778 2.2307 -0.1869 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7091 0.1153 3.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7998 1.4427 2.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5981 0.4945 1.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1743 2.0279 2.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6473 -1.5245 -1.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1938 -0.1595 -2.2072 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8104 -2.8982 -0.6685 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1684 1.3390 -1.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4098 -3.2145 -0.2614 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8128 1.0510 -0.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7155 -2.2610 -0.0715 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0883 0.6296 -0.4089 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4417 2.1678 -0.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1457 0.8973 0.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7782 -3.1482 0.6627 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5628 3.2316 0.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 23 2 0 0 0 0 3 25 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 5 18 1 0 0 0 0 5 21 1 0 0 0 0 5 45 1 0 0 0 0 6 23 1 0 0 0 0 6 25 1 0 0 0 0 6 49 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 41 1 0 0 0 0 15 17 2 0 0 0 0 15 42 1 0 0 0 0 16 18 2 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 17 44 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 19 23 1 0 0 0 0 20 22 2 0 0 0 0 20 24 1 0 0 0 0 21 46 1 0 0 0 0 22 25 1 0 0 0 0 22 26 1 0 0 0 0 24 27 2 0 0 0 0 24 47 1 0 0 0 0 26 28 2 0 0 0 0 26 48 1 0 0 0 0 27 28 1 0 0 0 0 28 50 1 0 0 0 0 M END > 24881940 > 0.8 > 1 19 35 38 44 8 30 41 10 25 9 28 22 18 31 14 24 11 43 39 29 2 26 33 32 5 46 27 17 12 34 42 13 16 6 23 7 20 36 40 37 3 4 15 21 45 > 35 1 -0.11 12 0.41 13 -0.14 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.1 19 -0.01 2 -0.57 20 0.03 21 -0.05 22 0.09 23 0.62 24 -0.15 25 0.54 26 -0.15 27 0.11 28 -0.15 3 -0.57 4 -0.81 41 0.15 42 0.15 43 0.15 44 0.15 45 0.4 46 0.15 47 0.15 48 0.15 49 0.37 5 -0.6 50 0.15 6 -0.49 7 0.27 8 0.27 > 5.4 > 11 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 cation 1 5 donor 1 6 donor 6 13 14 15 16 17 18 rings 6 20 22 24 26 27 28 rings 6 4 7 8 9 10 11 rings 6 6 19 20 22 23 25 rings > 28 > 0 > 0 > 1 > 0 > 0 > 1 > 9 > 017BAB1400000001 > 77.6658 > 55.842 > 10 15 18409167744661653010 10087517 78 18334858320597640861 10290309 65 18272655593281935791 10369192 42 17275112725984932863 10411042 1 17977111477243477251 10554248 39 15841557336761073276 10835480 77 18271806787395003476 10939801 23 18262238954124397084 11497681 19 16557042684327642455 11761917 142 18338796693813205864 12107183 9 17539126156365979811 12838862 33 18260822654403927469 13073987 5 18334016055730447627 13111901 137 17704061881393515824 13383668 251 17487602238408165827 13403585 85 18411421717617877247 13560911 43 18262523701100945633 13685833 64 12324237270314795446 13911987 19 16845289406844988991 14028597 1 17313096432692017544 14251764 18 17749390399383659686 14395042 24 18115041757930998241 14461889 52 18410577301383720778 14598715 104 18201709653018344040 15183329 4 16588027913871979754 15326921 28 17752753646434775069 15328684 2 17822280267810794280 15419008 145 18187917358180797432 16079462 125 18060416911311671846 16989713 51 17344904346047843246 17686467 74 17986667272227402307 18608769 82 18412829114250710147 19377110 9 17676203563638023218 21033648 29 18411423877796698391 21130935 74 18334859381323434834 21315759 40 16443349818449685467 21859007 373 18341612569119187292 23522609 53 17314253145179538876 23559900 14 18413388744120623497 23569914 2 17694736876018421704 23569917 315 9078241451353444137 249057 25 17385733520696515301 3663271 9 18040429997700660986 4073 2 18187093866425355186 44249763 50 17774707754029975398 5104073 3 18188492371747599498 5109719 28 18341623658851586320 5364581 5 18196649816297381944 636775 72 18413670214423234440 6371009 1 18260547844329925341 > 555.49 22.78 3.67 1.16 25.96 3.01 0.34 11.74 6.87 -6.61 -0.29 2.4 0.16 2.39 > 1190.08 > 312.1 > 2 5 10 $$$$