60706017 -OEChem-03192403283D 30 32 0 0 0 0 0 0 0999 V2000 -4.9412 2.4361 0.6131 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5354 0.3041 -1.5369 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4723 0.1116 -0.0877 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6152 -0.9099 0.7373 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2071 -0.4963 0.0449 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4111 -1.0039 -0.3737 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8325 -0.6078 -0.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0337 0.3139 -0.6837 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8813 -0.3881 0.5158 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8492 0.0041 -0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2559 0.9006 -1.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9931 -0.5057 1.3779 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6306 1.1245 0.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4581 -1.2254 -0.3085 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3403 0.7695 -0.1783 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2128 0.0759 1.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0210 1.0155 0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8484 -1.3345 -0.2775 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6298 -0.2140 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0537 -0.3700 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2089 -1.4052 -1.3749 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2331 -1.8126 0.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0646 1.0236 0.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3627 1.4435 -1.9834 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9047 -1.0453 2.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1526 2.0822 0.4223 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8907 -2.1231 -0.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2953 1.2162 -0.4424 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0672 -0.0157 1.6852 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3068 -2.3006 -0.4765 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 6 1 0 0 0 0 3 10 1 0 0 0 0 3 23 1 0 0 0 0 4 7 2 0 0 0 0 4 9 1 0 0 0 0 5 20 3 0 0 0 0 6 7 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 8 9 1 0 0 0 0 8 11 2 0 0 0 0 9 12 2 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 11 24 1 0 0 0 0 12 16 1 0 0 0 0 12 25 1 0 0 0 0 13 17 1 0 0 0 0 13 26 1 0 0 0 0 14 18 2 0 0 0 0 14 27 1 0 0 0 0 15 16 2 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 18 30 1 0 0 0 0 19 20 1 0 0 0 0 M END > 60706017 > 0.6 > 1 54 13 16 30 12 20 48 41 6 55 29 17 44 37 52 24 3 31 49 5 14 39 22 4 33 34 19 11 50 38 25 45 2 18 10 15 28 36 40 9 23 42 21 7 53 46 51 27 8 26 43 35 47 32 > 28 1 -0.18 10 0.1 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.18 18 -0.15 19 0.07 2 -0.08 20 0.48 23 0.4 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.87 30 0.15 4 -0.57 5 -0.56 6 0.55 7 0.2 8 0.04 9 0.23 > 3 > 7 1 3 cation 1 3 donor 1 4 acceptor 1 5 acceptor 5 2 4 7 8 9 rings 6 10 13 14 17 18 19 rings 6 8 9 11 12 15 16 rings > 20 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 039E4CE100000001 > 49.9078 > 35.593 > 10354089 29 17894912941010566166 10688039 33 16008742503274832564 10912923 1 18113899377221251826 10968037 39 18412545431882368375 11315181 36 18114185259145664025 11646440 116 17489874855401048104 12107183 9 17539679206255935448 12236239 1 18113616780983822227 12390115 104 17774453672623762689 12516196 113 17275103942312822545 12596602 18 17530685432757705776 12730499 353 16486979488112226366 12916748 109 17632579340478758584 13073987 5 18342178809049289963 13167372 99 18113616742545712876 13533116 47 17676762107213475026 13685833 64 14995999943315920682 13914758 101 16443056172094528645 14251764 18 18113620092414222045 14341114 328 18259984872917361282 14848160 23 14345793851058057016 15537594 2 10879995744175043549 15788980 27 14273458089115508338 19377110 9 18333736793030568921 19489759 90 18343301470397719547 20281389 69 18272367564279401272 21033648 29 16773503400336475000 21065198 48 18261673679527239555 21150785 3 15554156022304604293 21623969 137 15430036543784654184 21641784 216 15482128158119828224 221357 26 14405189456506276706 23198884 109 14908185252905015007 23402539 116 18410006667253525254 23557571 272 17917440808191396484 23559900 14 18271519918456230097 26918003 58 15791735208530092677 2916195 48 17918267667158695696 300161 21 18333728013727220271 34797466 226 17632304509737762356 3545911 37 17346600776572122182 4325135 7 18411982472563448653 5104073 3 18269000786988079939 542803 24 18335139791189518222 54446538 1 18410013251427957149 5758199 1 17894912967107625408 67856867 119 18115874168560840869 > 402.37 18.54 1.45 1.07 1.92 0.62 0.06 2.9 -2.52 2.08 -0.12 -1.63 0.06 -1.13 > 857.845 > 224.7 > 2 5 10 $$$$