69803356 -OEChem-04242416393D 41 43 0 1 0 0 0 0 0999 V2000 0.7607 3.3003 -0.4966 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3391 -1.7408 -0.4621 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5211 2.5179 0.1042 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1941 -0.5581 0.2513 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.8121 0.6957 -0.7645 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1717 0.3277 -0.3225 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2729 1.5745 0.5587 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6924 1.5597 1.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3373 0.3153 0.5285 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7706 -0.2698 -0.2978 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5647 -1.6590 -0.6296 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6536 -2.4973 0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5236 0.6249 -0.4809 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0643 -0.7593 -0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3451 1.6757 -0.3336 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4975 -0.9289 -0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3297 0.1791 0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7909 1.5422 -0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0239 -2.2193 0.1148 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6880 0.0003 0.4115 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3774 -2.3945 0.4041 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2082 -1.2864 0.5523 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4403 0.6101 -1.3513 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0913 2.4876 -0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5576 1.5579 1.3901 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6591 1.5006 2.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2446 2.4654 0.8454 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0421 -0.1169 1.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8816 0.5797 -0.3875 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7747 -1.1380 -0.9647 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5378 -0.6005 0.7232 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9022 -1.3039 -1.6113 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6989 -2.3087 -0.7976 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1526 1.6195 -1.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3828 -2.8027 1.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6165 -1.9779 0.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8073 -3.4107 -0.5736 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3973 -3.1003 0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3565 0.8486 0.5317 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7834 -3.3959 0.5139 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2617 -1.4240 0.7775 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 14 2 0 0 0 0 3 18 2 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 5 34 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 23 1 0 0 0 0 7 8 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 19 2 0 0 0 0 17 18 1 0 0 0 0 17 20 2 0 0 0 0 19 21 1 0 0 0 0 19 38 1 0 0 0 0 20 22 1 0 0 0 0 20 39 1 0 0 0 0 21 22 2 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 M END > 69803356 > 0.8 > 1 35 20 29 37 43 38 23 21 30 17 11 5 14 48 34 18 8 13 24 2 40 26 31 33 3 16 10 4 12 47 28 22 42 44 9 45 15 6 19 27 32 7 41 25 36 39 46 > 24 1 -0.14 10 0.37 11 0.27 13 0.11 14 0.47 15 0.15 16 0.09 17 0.09 18 0.47 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 3 -0.57 34 0.4 38 0.15 39 0.15 4 -0.81 40 0.15 41 0.15 5 -0.87 6 0.27 9 0.27 > 5 > 8 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 cation 1 5 donor 5 4 6 7 8 9 rings 6 13 14 15 16 17 18 rings 6 16 17 19 20 21 22 rings > 22 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 04291D5C00000001 > 53.7158 > 40.617 > 10688039 33 17968661501821947716 11405975 8 18412549782362395057 12107183 9 18052825741273244945 12236239 1 17989204836924625256 12403259 226 18335132111894066501 12596602 18 17846778520500518002 12633257 1 18339649936653054853 12892183 10 18202557397567759904 13009979 54 18130515153695384352 13103583 49 18270687454630267825 13140716 1 18341047415399468060 13167823 11 18413387648708907527 13533116 47 18338516469019189483 13544653 18 18114465582527853029 13675066 3 17632573821013272950 13911852 28 18191579762070911434 14341114 176 18341900645212653323 14787075 74 18113058221009262314 14790565 3 17830463039635333116 14849402 71 18268989951033979504 14955137 171 17988645156047997326 15042514 8 17688867532925294466 15196674 1 18411136939410395765 15250474 111 18270956946875511319 15475509 84 17986957353875807696 15527383 91 18336549317572436741 15788980 27 17749107764422959247 15885798 251 18262801765920868076 17492 89 18338518642315254979 17844677 252 18412833494879929667 17857418 61 18410852170689875183 1813 80 17458633272148994860 18785283 64 18260827159434217628 19050596 39 18342742914417401085 20028762 73 18343297097942762463 20739085 24 18408047303547883244 21065198 48 18341898515225508821 21120745 212 12816051990541084804 21267235 1 18411705395644168758 21859007 373 17826513267714396709 22950370 63 18336549317962541150 23402539 116 18411412878427631879 23522609 53 18118434811257776500 23559900 14 18410565219956851345 3421961 26 18409444787232224568 3633792 109 18337096884176441477 4073 2 18114750424890948787 4214541 1 18411981334861280129 465052 167 18412546496712790358 5104073 3 18343024406494808449 5312544 6 18049442835831106781 5924683 9 18343299276197224799 67856867 119 18341331197264227145 9709674 26 18261680380235559451 9981440 41 17544754994174952009 > 432.92 12.79 3.11 0.81 9.32 0.74 -0.05 -6.12 -2.98 -0.7 0.13 0.36 0.1 -1.16 > 921.658 > 243 > 2 5 10 $$$$