56932091 -OEChem-04232407213D 44 46 0 0 0 0 0 0 0999 V2000 0.8560 -2.6500 -0.5436 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7521 2.4705 0.6670 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3142 -1.0843 -0.1691 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0905 -1.7028 0.0151 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8321 1.6929 0.4891 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2108 -0.7471 -1.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7591 -2.1968 0.6693 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6328 -0.5345 -0.7513 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1909 -1.9530 1.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0760 -0.5259 -0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1501 0.7658 0.2653 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4628 -1.5063 0.4804 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0571 -1.4714 -0.2679 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4330 -0.9614 -0.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6667 0.3736 0.1603 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5412 1.2948 0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5127 -1.8284 -0.3669 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9808 0.8473 0.2647 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6868 3.0869 0.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8205 -1.3543 -0.2624 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0543 -0.0181 0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0449 3.7052 0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5237 4.2973 -1.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8805 0.1580 -1.7981 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1953 -1.5621 -2.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1090 -2.3155 1.5452 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7110 -3.1310 0.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6740 0.3722 -0.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2932 -0.3722 -1.6117 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5243 -2.8388 1.7043 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2041 -1.1045 1.8479 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1394 -1.3607 -0.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5553 -0.6414 1.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8178 -2.3939 1.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7732 1.3190 0.5656 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3567 -2.8751 -0.6142 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1894 1.8854 0.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1696 3.6215 0.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1447 3.2325 -0.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6566 -2.0277 -0.4271 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0727 0.3506 0.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6704 3.6822 0.9688 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5162 4.7345 -1.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9417 4.3558 -1.9335 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 16 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 11 1 0 0 0 0 5 19 1 0 0 0 0 5 35 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 16 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 17 2 0 0 0 0 15 16 1 0 0 0 0 15 18 2 0 0 0 0 17 20 1 0 0 0 0 17 36 1 0 0 0 0 18 21 1 0 0 0 0 18 37 1 0 0 0 0 19 22 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 21 2 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 23 2 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 M END > 56932091 > 0.8 > 1 9 4 10 5 2 12 11 6 8 3 7 > 31 1 -0.57 10 0.11 11 0.11 12 0.27 13 0.47 14 0.09 15 0.09 16 0.47 17 -0.15 18 -0.15 19 0.51 2 -0.57 20 -0.15 21 -0.15 22 -0.29 23 -0.3 3 -0.84 35 0.4 36 0.15 37 0.15 4 -0.81 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.87 6 0.37 7 0.37 8 0.27 9 0.27 > 5.2 > 10 1 1 acceptor 1 2 acceptor 1 23 hydrophobe 1 3 cation 1 4 cation 1 5 cation 1 5 donor 6 10 11 13 14 15 16 rings 6 14 15 17 18 20 21 rings 6 3 4 6 7 8 9 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0364B6FB00000001 > 71.9977 > 50.771 > 104564 63 18412542080942759540 10688039 33 18334298686385364957 108634 29 18197779895011867589 10967382 1 18197213861641023456 1100329 8 17472131774249892507 116883 192 18411138039027765420 12236239 1 17203334459087282295 12293681 4 18260835933477202515 12422481 6 18057906679084051729 12553582 1 18270674381024125222 12788726 201 18334570231017710888 13052359 8 18120651331782375849 13140716 1 17908132523898627890 13540713 4 18201154331348358798 138480 1 15600328526574487257 14363568 33 17758974992287841673 14790565 3 17257095298870502864 14866123 147 18120937200737477491 15042514 8 18267586793417277368 15885798 251 18410577326852376467 16752209 62 18341040831705005850 16945 1 18270677705539659354 17138139 8 17623808429082851757 17357779 13 18340758303923185796 18785283 64 17758404358885282657 20739085 24 18194703667873326169 21041028 32 18410295847839317205 21236236 1 18341894044080151200 21267235 1 18341901788328575390 21279426 13 18338515218703840615 21285901 2 18129958826597293023 21307412 95 17266115203345024422 21641784 216 18261128382185343868 221357 26 18338225051335620215 22182313 1 17845661318187357806 23175994 123 18336830896097698479 23184049 59 18130231582753637774 2334 1 17333643277542819322 23558518 356 18189061897395709714 23559900 14 18334009480795004386 23566358 2 18055632815596202805 2748010 2 18196358432651491576 283562 15 18410011013760305307 350125 39 18413673521911704888 352729 6 17912364225988812280 3759504 43 18046628897628319589 5104073 3 18271518681874992522 59554788 170 18341049730661088900 68521 5 18410015424665188373 7164475 11 18409172099716475228 9709674 26 18199188374034461542 > 446.65 9.03 4.27 0.9 1.82 5.32 -0.07 -4.44 0.06 -4.42 -0.24 -0.53 -0.04 1.3 > 957.407 > 245.9 > 2 5 10 $$$$