70354981 -OEChem-05072406283D 46 49 0 0 0 0 0 0 0999 V2000 -5.6784 -0.8560 -0.7068 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2778 0.8672 -0.0555 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4953 -0.0673 0.2253 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1934 -1.0600 0.3091 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2889 -0.0018 0.5503 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4117 -0.5117 -0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9615 -2.5275 0.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2920 -3.2605 0.6252 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9692 1.1736 0.3237 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3491 -2.8230 -0.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1221 -0.1333 0.9684 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5811 -1.3121 -0.3934 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1072 0.0939 -0.1939 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6028 2.5489 0.4017 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2175 1.8600 -0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5114 3.4985 0.1137 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8652 3.1536 -0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4034 0.1625 -0.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 0.0086 -0.4793 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5575 1.1115 -0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4651 -1.2369 -0.5691 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8922 0.9687 0.3696 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7997 -1.3798 -0.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5133 -0.2770 0.2797 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4835 -2.8820 -0.5071 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2911 -2.7625 1.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1335 -4.3426 0.5586 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6639 -3.0497 1.6366 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0466 -3.1157 -1.4071 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2990 -3.3183 -0.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3344 0.5866 1.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3021 -1.1228 1.4051 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9603 1.1030 -0.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8760 -0.6148 -1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5953 2.8248 0.6941 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2162 1.5613 -0.6427 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2525 4.5503 0.1679 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5651 3.9495 -0.5017 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6282 -1.0104 0.5904 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2594 1.1715 -1.2972 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1903 -0.5332 -1.7113 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0846 2.0870 0.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9196 -2.1042 -0.9316 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4477 1.8273 0.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2833 -2.3498 -0.2592 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5524 -0.3883 0.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 2 15 1 0 0 0 0 3 13 1 0 0 0 0 3 18 1 0 0 0 0 3 39 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 9 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 8 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 14 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 16 2 0 0 0 0 14 35 1 0 0 0 0 15 17 2 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 42 1 0 0 0 0 21 23 2 0 0 0 0 21 43 1 0 0 0 0 22 24 2 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 M END > 70354981 > 0.8 > 1 33 49 16 55 44 54 41 8 53 45 18 35 43 11 32 10 12 2 3 47 13 9 28 50 7 39 6 52 21 4 25 22 5 42 30 40 20 46 34 48 14 31 19 37 17 15 38 27 51 23 36 26 24 29 > 33 1 -0.57 10 0.06 11 0.18 12 0.59 13 0.27 14 -0.11 15 -0.18 16 -0.15 17 -0.15 18 0.41 19 -0.14 2 0.33 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 3 -0.9 35 0.15 36 0.15 37 0.15 38 0.15 39 0.36 4 -0.18 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.18 6 -0.24 7 0.18 9 -0.2 > 5.6 > 8 1 1 acceptor 1 2 cation 1 3 cation 1 3 donor 5 2 4 5 6 9 rings 6 19 20 21 22 23 24 rings 6 2 9 14 15 16 17 rings 6 4 6 7 8 10 12 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0431882500000001 > 42.7175 > 40.778 > 10411042 1 18121781896931349067 10595046 47 18335422392059486166 10835480 77 18272365361478584752 11315181 36 17967817175886390700 11524674 6 16343986935494067279 12107183 9 17830165810765339194 12166972 35 17749110049345886028 12616971 3 17095534989246795796 12788726 201 18334850624201103483 13583140 156 17989484126490865646 14347332 77 18338800116848295396 14461889 52 18272080635564740962 14508225 48 18339070623069648901 14790565 3 17693384334976723817 14844126 61 18336833082157236635 15131766 46 15071765180904652069 15183329 4 17530962476219865986 15250474 111 18260819359615625858 15419008 42 17984982588458425606 15463212 79 18114742616714023657 16087824 20 18410012097580037381 16992828 155 17387129763041799156 17844677 252 18410300229038346248 18927931 339 18410020956762784039 19489759 90 18408604756000674472 19958102 18 18261951847437642190 21236236 1 18412545396636419549 21315763 129 18411136953160759732 23081809 10 17821734923407567390 23402539 116 18409729555963444364 23557571 272 18343868818102532213 23559900 14 18339634671875230457 23572383 38 18129951074840570238 25147074 1 17823123558726648034 255183 313 18197801937507113673 255183 451 17908417306143373743 329604 57 18272092738339605464 335352 9 18411131464524592383 4073 2 18260274058125506466 4169191 19 16372153190241999476 4214541 1 18410014312833258532 4280585 95 18338510962649479045 497634 4 18259983777742814900 5283173 99 18412262809848923824 531348 171 18338800018154218650 559249 180 18336546023765108814 5969126 39 18272080647832347375 59755656 520 18261952921168624029 6327066 14 18044369419009598245 9981440 41 18334584507658489827 > 478.08 17.88 3.55 0.81 38.05 0.79 0.01 -2.96 -1.86 -7.1 0.18 0.03 -0.08 0.38 > 1040.583 > 261.1 > 2 5 10 $$$$