56840755 -OEChem-05042415173D 49 52 0 0 0 0 0 0 0999 V2000 -2.4793 0.3397 -3.5002 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.0392 -1.2472 2.1238 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3556 0.8260 0.8222 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5602 -0.9317 -0.3931 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0165 1.2729 0.4799 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7325 -0.1842 -0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1656 -1.2430 -1.7258 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1669 -1.9906 -1.7408 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6605 1.2093 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9477 -0.8484 0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2858 -1.2198 -1.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8435 1.9078 0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0803 -0.0695 0.3882 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4526 1.9028 -0.1949 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0490 -2.2478 0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6550 -1.5744 0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9465 -0.1794 -1.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7783 3.2953 0.3859 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2931 -0.7251 0.5837 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6851 -0.8890 0.8581 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4142 3.2903 -0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2732 -2.8788 0.2084 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5797 3.9877 0.1966 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3973 -2.1156 0.4965 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9765 0.5062 -1.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3459 0.1514 0.2047 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3137 -2.3208 2.7203 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9947 1.9759 1.5853 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9223 -1.8751 -2.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1076 -0.3267 -2.3208 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4411 -2.2598 -2.7677 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0391 -2.9557 -1.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3642 -1.6467 0.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4781 1.3883 -0.4158 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 -2.8778 -0.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1083 -2.3889 0.6769 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6779 3.8644 0.6131 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1884 -0.1491 0.8107 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5203 3.8232 -0.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3489 -3.9596 0.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5607 5.0705 0.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3574 -2.5980 0.6543 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4993 1.3184 -1.5926 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4609 -3.2597 2.1757 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2545 -2.0717 2.8464 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7259 -2.4689 3.7239 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9050 2.3996 2.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5274 2.7301 0.9441 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3154 1.7011 2.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 20 1 0 0 0 0 2 27 1 0 0 0 0 3 26 1 0 0 0 0 3 28 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 33 1 0 0 0 0 5 12 2 0 0 0 0 5 13 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 11 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 10 13 1 0 0 0 0 10 15 2 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 14 21 2 0 0 0 0 14 34 1 0 0 0 0 15 22 1 0 0 0 0 15 35 1 0 0 0 0 16 20 1 0 0 0 0 16 36 1 0 0 0 0 17 25 2 0 0 0 0 18 23 2 0 0 0 0 18 37 1 0 0 0 0 19 24 1 0 0 0 0 19 38 1 0 0 0 0 20 26 2 0 0 0 0 21 23 1 0 0 0 0 21 39 1 0 0 0 0 22 24 2 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 25 26 1 0 0 0 0 25 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 M END > 56840755 > 0.8 > 1 32 10 37 24 18 20 41 21 36 26 15 35 4 40 8 13 39 14 6 11 28 16 38 30 33 17 42 9 34 25 3 23 43 2 22 7 12 19 27 5 29 31 > 37 1 -0.11 11 -0.14 12 0.31 13 0.31 14 -0.15 15 -0.15 16 -0.15 17 0.11 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.08 27 0.28 28 0.28 3 -0.36 33 0.4 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.87 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.62 6 0.1 7 0.37 8 0.14 > 6 > 10 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 acceptor 6 10 13 15 19 22 24 rings 6 11 16 17 20 25 26 rings 6 5 6 9 10 12 13 rings 6 9 12 14 18 21 23 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0363523300000001 > 124.2591 > 50.811 > 10366900 7 17749934627332395663 10369192 42 17463421860500924948 11135926 11 18338226181134013348 11370993 144 18333734628330251523 11640471 11 17132122355247063319 12107183 9 18271527485819314547 12107698 1 18412829088602154515 12166972 35 17917136286831469523 12422481 6 17702383949139202750 12553582 1 18341321228898230542 12633257 1 18261402126563149779 12788726 201 18047457934217994994 13583140 156 18334574685184113575 13782708 43 17821730546245861651 14279260 333 17899128314047536338 14294032 229 16487259898543539919 14790565 3 17833549377480479060 14950920 106 18265351641071048403 15042514 8 17979912710394022922 15064986 96 18059030435612699143 15081414 286 18412536635773632300 15238133 3 18264223421596866269 16087824 20 18124589791028902621 17818456 19 17632297860864403672 17974551 9 18338809995769526905 19319366 153 17549270675898688473 20511986 3 17560784520649938715 20554085 129 16590243344334840725 20739085 24 18343304760580051766 21033648 29 17459169851398825381 21033650 10 15266517273165105710 21792961 116 18042678417750299470 21864079 5 18058740229057055357 22122407 14 18272378568339243193 23559900 14 17530964726381822231 24771293 8 17986373690291668880 3459 110 18118690052521170699 4015057 19 18337936983431018885 508706 21 17458333161525529055 513202 73 17839184009294792030 5895379 119 14692023521446399778 602551 16 16443342113272919514 6287921 2 17607531533221197597 79837 15 17114085124928910288 > 560.47 11.39 3.87 2.18 0.23 3.12 -0.98 -3.31 4.66 3.39 1 -4.25 -0.87 0.42 > 1220.996 > 313.6 > 2 5 10 $$$$