56513636 -OEChem-04182410343D 43 46 0 1 0 0 0 0 0999 V2000 -7.0201 2.0957 0.1791 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.3685 -2.0103 0.0957 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7772 0.3857 -0.5239 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0686 0.5420 -0.1243 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0855 -0.7323 -0.2103 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2351 0.3165 -0.6422 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1370 -0.3312 -1.6353 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3415 -0.1477 0.7741 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6121 -0.2194 -1.5598 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8241 -0.0288 0.9389 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8487 1.5581 0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3599 1.4048 0.1881 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7741 -0.9667 -0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4206 -0.5991 -0.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7031 0.1784 1.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8753 -1.0241 0.6949 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4295 0.3075 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7909 -1.0367 0.1424 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4465 1.2868 0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1301 -1.4337 0.2864 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7817 0.8988 0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1169 -0.4445 0.2952 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3461 -1.7994 -0.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5282 0.3551 -1.7007 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4187 -1.3916 -1.6516 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4547 0.1036 -2.5911 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8014 0.4011 1.6037 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5773 -1.2101 0.9103 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3142 0.8273 -1.7085 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1623 -0.7911 -2.3811 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5240 -0.4639 1.9005 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5426 1.0323 0.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6326 2.4483 -0.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4178 1.7463 1.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7844 2.3036 0.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8218 1.3079 -0.8028 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2947 -1.9074 -0.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5542 0.4095 2.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7646 -0.0601 0.9057 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2115 -1.9868 1.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1802 2.3357 -0.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3991 -2.4805 0.3888 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1561 -0.7461 0.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 14 1 0 0 0 0 2 18 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 14 2 0 0 0 0 4 17 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 5 23 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 15 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 16 2 0 0 0 0 13 37 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 2 0 0 0 0 19 41 1 0 0 0 0 20 22 2 0 0 0 0 20 42 1 0 0 0 0 21 22 1 0 0 0 0 22 43 1 0 0 0 0 M END > 56513636 > 0.6 > 1 11 24 47 20 7 54 14 15 56 51 9 38 25 12 13 58 19 39 8 37 23 53 61 4 18 22 5 26 49 2 17 27 57 62 42 21 32 33 46 3 41 50 16 30 10 59 40 55 6 44 60 43 48 35 52 45 36 29 31 34 28 > 23 1 -0.18 13 -0.29 14 0.2 15 0.14 16 -0.29 17 0.23 18 0.04 19 -0.15 2 -0.08 20 -0.15 21 0.18 22 -0.15 3 -0.81 37 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 5 0.18 6 0.41 7 0.27 8 0.27 > 4 > 6 1 3 cation 1 4 acceptor 5 2 4 14 17 18 rings 6 17 18 19 20 21 22 rings 6 3 5 7 8 9 10 rings 6 6 11 12 13 15 16 rings > 22 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 035E546400000001 > 31.3913 > 30.519 > 10 15 18272651289961282626 10411042 1 17906453578771999251 10968037 39 11312055452864888491 11315181 36 18040998479693291259 11646440 116 16225768510306076724 11719270 70 17632295649278376798 117890 112 18342459248727781676 11796584 16 18412829096950171122 12107183 9 17759235194301539738 12166972 35 17312825987201976508 12236239 1 17894352193906057647 125118 31 18412265021335432264 12596602 18 18333731338290331672 12616971 3 16370730365242808103 12778500 126 18334292033702530936 13167372 99 18408886222171568944 13533116 47 18114460072876278714 13668630 136 12107780788352192192 13673619 4 11891336452198386159 13685833 64 13118004396112941316 13862211 1 15430029972621957842 1420 363 13551189983029259282 14251764 18 18040716991720870086 14341114 176 18408606967951107892 14347424 109 18409442571487756642 14849402 71 17531821293148084044 14933364 13 18410013247375440112 15142383 8 18342171151328303520 15183329 4 18343308045792332840 15348495 7 17895199964489210472 15352257 5 11602824596696251881 15461852 350 18060133267740383399 15537594 2 14562524102768098712 1577012 14 17676779741948122917 17093844 174 18335136501845872049 17980427 23 18335702788440315309 1813 80 16298386838653542230 18222031 100 15285355137538634558 19141452 34 17749107837717439346 19489759 90 18334858329503956331 20157964 124 17846501400778881334 20281389 69 18334295361948971461 20554085 129 17774708784369024171 21033648 29 18131058372563610864 21130935 74 18260829302095586018 21150785 3 12607398901350416097 21267235 1 11386367023943134854 21315764 268 18334571365095513148 21641784 216 16773254945348573896 21859007 373 17751351786066729045 220451 1 17313104155185575242 221357 26 10519990361770353874 23035841 295 9511465519687968133 23081809 10 17967539007538898910 23402539 116 18413386549244493031 23424782 7 9439106663674581460 23536379 177 18408322189959930514 23559900 14 18342737429158673259 23569943 247 16806994451900143458 23576562 1 16700879673722442872 246663 6 14273455851891104672 2767999 5 16702301256683981864 2916195 48 18342458162138102449 300161 21 18343863316191338871 3004659 81 18409733946237691598 3009799 131 16773793688470038874 312425 54 17967810570237382362 34797466 226 17916598651594665268 4072396 5 17346595249698441414 4073 2 17968099789314752698 4340502 62 18413108360102899654 5104073 3 16371583633410401457 542803 24 18342175578706317174 59755656 520 16950564393803853435 636775 72 18201436952813371785 7226269 152 18272090479139133929 > 448.51 19.42 1.69 1.03 1.17 0.18 -0.27 6.76 4.21 -1.69 0.13 0.93 -0.08 -0.02 > 941.3 > 254.8 > 2 5 10 $$$$