56846687 -OEChem-04242419173D 46 49 0 1 0 0 0 0 0999 V2000 4.9988 1.1213 2.2219 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8178 -0.6617 1.1095 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6015 -0.6065 -1.3622 N 0 0 3 0 0 0 0 0 0 0 0 0 -3.8310 0.6557 0.9925 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6971 -0.1783 -0.5645 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6810 -0.8645 -0.7507 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5555 -1.1269 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9066 1.1877 -0.3501 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7455 0.0902 -1.2894 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6246 -0.6589 0.7828 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0010 1.5652 0.4462 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7669 -0.7766 -2.7864 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0974 -0.1074 -0.6481 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3685 -2.5060 -0.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0597 2.1628 -0.9054 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4829 -1.5985 1.3478 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2148 2.9238 0.6636 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4339 0.6049 0.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0097 -1.0029 -1.2059 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2406 -3.4248 0.3778 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2953 3.5145 -0.6729 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3001 -2.9696 1.1524 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3751 3.8954 0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6829 0.4214 1.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2588 -1.1860 -0.6126 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5954 -0.4740 0.5387 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9758 -1.9030 -0.9487 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6209 -0.7733 0.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8477 -0.0098 -2.3774 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4738 1.1324 -1.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7347 -1.2321 -3.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7096 0.1870 -3.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0063 -1.4309 -3.2036 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5508 -2.8973 -0.7979 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2627 1.9218 -1.5939 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3205 -1.2669 1.9589 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0550 3.2477 1.2752 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7205 1.3004 0.9388 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7577 -1.5649 -2.1013 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0941 -4.4893 0.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6520 4.2666 -1.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9866 -3.6781 1.6064 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5707 4.9478 0.2971 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9600 -1.8872 -1.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2478 1.6904 2.4628 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3137 -1.3161 0.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 45 1 0 0 0 0 2 26 1 0 0 0 0 2 46 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 12 1 0 0 0 0 4 10 2 0 0 0 0 4 11 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 10 1 0 0 0 0 7 14 1 0 0 0 0 8 11 1 0 0 0 0 8 15 2 0 0 0 0 9 13 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 20 2 0 0 0 0 14 34 1 0 0 0 0 15 21 1 0 0 0 0 15 35 1 0 0 0 0 16 22 2 0 0 0 0 16 36 1 0 0 0 0 17 23 1 0 0 0 0 17 37 1 0 0 0 0 18 24 1 0 0 0 0 18 38 1 0 0 0 0 19 25 2 0 0 0 0 19 39 1 0 0 0 0 20 22 1 0 0 0 0 20 40 1 0 0 0 0 21 23 2 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 26 2 0 0 0 0 25 26 1 0 0 0 0 25 44 1 0 0 0 0 M END > 56846687 > 0.8 > 1 13 18 8 19 12 14 20 9 15 4 11 16 17 6 10 3 7 5 2 > 37 1 -0.53 10 0.31 11 0.31 12 0.37 13 -0.14 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.08 25 -0.15 26 0.08 3 -0.84 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.45 46 0.45 5 0.1 6 0.37 9 0.14 > 4 > 8 1 1 donor 1 2 donor 1 3 cation 1 4 acceptor 6 13 18 19 24 25 26 rings 6 4 5 7 8 10 11 rings 6 7 10 14 16 20 22 rings 6 8 11 15 17 21 23 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 18 > 0363695F00000001 > 104.6946 > 40.662 > 10074138 170 18336275552779233449 10319926 262 18340206276889600318 10674148 151 14129324222575302143 10928967 22 16733259046315847402 10930396 42 18196345187077697225 11370993 144 17703239411940086914 11545043 162 18341049636625352570 11595378 159 18335411374999140378 12035758 1 18339380591170735265 12422481 6 18129964350352373489 12596602 18 17821727265169993128 12788726 201 18117016535419534926 12892183 10 18410851058478013950 12930653 34 18339647732818393847 13004483 165 18265341775399150463 13140716 1 18339372962749680349 13583140 156 18131066005206006502 13675066 3 18130790045098984510 14081887 123 18410301293694246599 14178342 30 18334298630514075110 14420673 8 18048885091874452934 14844126 61 18334580148635507843 14856354 85 18335991943246351278 14950920 106 18261941999789132616 150020 26 17987244343996136374 15042514 8 18336277786093460071 15188451 53 18187078502921064450 15230672 131 17758692053218433278 15324884 4 17413912853562426023 15475509 35 16741459487567251515 15950262 2 15336332735956708609 17349148 13 17095525114911448562 17780758 139 18260824899869625322 17980427 23 17559969878009629943 17980427 26 17112966367426632933 1813 80 17168154463274655198 19377110 9 17968383446261183668 21033648 29 17774707672536444712 21065199 12 18343584036496817406 21304303 282 18117262667949260965 21315759 148 18410857655816968314 21650355 55 18337118942553486391 21792961 116 17774173289075212782 22122407 14 16128666223451974553 22956985 138 17543350909473113139 23366157 5 17396153790694861573 23522609 53 17533526490344271396 23559900 14 18052282629331035886 23845131 108 17834125143579083481 3187 122 18410008870740695877 3459 110 17774435109210723374 376196 1 17625252010092128557 3886686 26 17902232204495541235 392239 28 18335429014065789267 4409770 3 18187077314000906053 484985 159 18040985220607327463 508706 21 18341325596400019924 5104073 3 18411691068513815602 633830 44 14189300383079063124 7288768 16 17699300871327780513 9981440 41 17916293936196377559 > 513.37 12.37 3.89 1.67 21.48 2.16 -0.44 -4.88 6.8 -7.04 0.46 0.89 -0.23 1.31 > 1142.064 > 273.1 > 2 5 10 $$$$