22100962 -OEChem-03292405333D 40 43 0 1 0 0 0 0 0999 V2000 7.4939 1.9151 0.3687 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4836 -1.4930 -0.9659 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5242 -0.8175 0.6061 N 0 0 2 0 0 0 0 0 0 0 0 0 2.5016 0.4995 0.6717 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 -1.9717 1.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3655 -1.9498 0.3421 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8758 0.4365 1.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3301 -0.6006 0.4049 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8881 -0.8894 1.1257 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3994 0.4881 0.7272 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7347 -0.4221 0.1377 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8214 -0.0778 0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7937 0.3689 0.1837 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9816 -0.6724 -0.7303 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0430 1.2678 0.5638 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4659 -0.6704 -0.8152 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9087 2.0209 -0.2292 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3316 0.0828 -1.6081 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8989 1.1782 0.5254 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2330 -0.9316 -1.3122 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5532 1.4283 -1.3152 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1476 0.9260 -0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3102 -0.1158 -0.9568 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2326 -2.9092 0.7668 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6039 -1.9747 2.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4954 -2.2322 -0.7109 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2639 -2.7151 0.8131 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0092 0.6267 2.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3233 1.2733 0.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9538 -0.5842 2.1788 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2524 -1.9262 1.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0613 1.4709 0.7989 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5579 1.7413 1.4132 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3007 -1.7172 -1.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7675 1.9914 1.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3672 -1.7431 -2.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0833 3.0680 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8330 -0.3784 -2.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2277 2.0146 -1.9324 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2822 -0.3116 -1.4044 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 11 1 0 0 0 0 2 14 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 4 11 2 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 10 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 14 2 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 15 17 1 0 0 0 0 15 33 1 0 0 0 0 16 18 2 0 0 0 0 16 34 1 0 0 0 0 17 21 2 0 0 0 0 17 37 1 0 0 0 0 18 21 1 0 0 0 0 18 38 1 0 0 0 0 19 22 2 0 0 0 0 19 35 1 0 0 0 0 20 23 2 0 0 0 0 20 36 1 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 23 40 1 0 0 0 0 M END > 22100962 > 0.6 > 1 43 3 46 35 15 45 9 26 47 22 42 6 33 44 21 10 39 40 5 32 13 37 38 12 28 20 41 36 34 7 2 16 11 8 25 23 18 24 30 17 4 19 29 27 14 31 > 32 1 -0.18 10 -0.29 11 0.33 12 -0.14 13 0.23 14 0.04 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.08 20 -0.15 21 -0.15 22 0.18 23 -0.15 3 -0.81 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 5 0.27 6 0.14 7 0.41 8 -0.09 9 0.41 > 3.8 > 6 1 3 cation 1 4 acceptor 5 2 4 11 13 14 rings 6 12 15 16 17 18 21 rings 6 13 14 19 20 22 23 rings 6 3 5 6 7 8 10 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 01513BE200000001 > 51.5201 > 30.519 > 10 15 13262683625364468695 105312 117 18041000640014966051 10533779 1 16734649894445256693 10554248 39 18409168788576317174 10595046 47 17560806497992278488 10763959 59 18335424582044992580 10835480 77 18341051899978308544 11089746 13 17968093157193799748 11386260 185 17846225488566339356 11719270 70 17989203712456291966 11963148 33 11959731542866445492 12166972 35 13542463181020744322 12236239 1 15339128922563872242 125118 31 17967535718522813300 12616971 3 14418137352605922490 12670543 26 18343303634892555047 13167372 99 14779263107658359902 13288520 33 12967129415767535051 13533116 47 18115022996923038546 13668630 136 15554448496212427853 13673619 4 11383830467813997579 13685833 64 9079117756806422904 13690498 29 17702088361538820319 13782708 43 10447936040254464028 14123256 34 11815894574175671061 14251764 18 13479141202691477739 14251764 30 10663820771458795695 14528608 73 18059856155627648419 14556957 393 16845303747583302097 14729087 3 18114177553547255372 14849402 71 12541281986165995750 15142383 8 15430027760697937422 15183329 4 17989204811692950207 15238133 3 16660370294174281478 15348495 7 11530779110313075437 15352257 5 10735883876109277700 15510800 12 12391219561676673093 15716309 27 10519982673614778921 16079462 125 18410853278659458440 16110190 28 10665239150275499265 17093844 174 17894912974795383033 17780758 139 10737284637428367143 18222031 100 14692566598269845291 18608769 82 18335426816161352787 18769570 83 16877662353308098749 18927931 339 12463570669515601609 200 152 16702310039517952403 20281389 69 17530964674741747121 20554085 129 18270102596623832690 21054139 6 14764348223563311342 21130935 74 13118288105074468144 21150785 3 17418091039858539149 21424621 283 17968942981515267833 21521239 73 17346599651628528518 21623969 137 11025795392575484912 21637258 2 14045736002640944579 21859007 373 18114452410264537764 220451 1 14836135329372774547 22122407 14 15575014856714746012 2215653 11 18131075930917294106 22288116 15 17845647166328172359 23081809 10 16343714200907542106 23198884 109 18412824669054348455 23522609 53 15696902369716465426 23559900 14 18131068281100635680 23569914 152 17120577212393076471 2767999 5 17822008701148846901 2838139 119 17530960293991280301 29717793 49 16988572260302467526 300161 21 18186238441988630018 312425 54 7997971301956621677 335352 9 17918284160882788284 3663271 9 13479144509410412509 4015057 19 17632016459033805233 4169191 19 18270127928051202760 445580 167 13829843660712113888 465052 167 8214146248891905184 5283173 99 18412826859076485585 5283384 27 18341609361063810640 59755656 215 18410860928217804118 6328613 192 17822581602478716124 636775 8 10879999099040659552 7226269 152 16588024598141481077 999808 66 9511464432956091377 > 469.09 20.75 1.87 1.27 2.65 0.09 -0.27 11.2 -6.88 -0.14 0.11 -0.99 -0.16 1.72 > 1003.904 > 261.5 > 2 5 10 $$$$