70610618 -OEChem-04192412203D 41 42 0 1 0 0 0 0 0999 V2000 -1.1740 0.4917 -2.7542 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8210 -1.3098 0.3138 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7447 1.4606 0.5109 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7756 2.3779 -0.1325 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9444 -0.0379 -0.2737 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5416 -1.4146 0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6370 1.0767 0.5298 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0565 -1.4306 -0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1515 1.0505 0.3303 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7393 -0.3185 0.6599 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4380 -0.0135 -0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5732 0.2176 -1.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9235 -0.2305 1.1887 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3205 0.0143 0.3273 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8060 0.2315 -0.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4557 -0.2168 1.3972 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7945 0.0294 0.5529 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5457 -1.0481 -0.2641 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4088 1.4080 0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5064 -2.3381 -0.3859 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2079 0.1464 -1.3196 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0865 -2.1878 -0.5647 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3225 -1.6911 1.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4248 0.9777 1.6016 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2491 2.0565 0.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4576 -2.4023 0.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2870 -1.3155 -1.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3876 1.3090 -0.7093 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6191 1.8139 0.9623 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6283 -0.5139 1.7337 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8137 -0.3196 0.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5740 -0.4130 2.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4777 0.4108 -1.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8396 -0.3879 2.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9947 -0.1464 1.6195 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6802 -0.7234 -1.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9669 -1.9805 -0.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1150 2.3502 0.3274 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4775 -2.4913 0.0922 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6729 -2.0487 -1.4281 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9439 -3.2756 -0.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 18 1 0 0 0 0 2 20 1 0 0 0 0 3 19 1 0 0 0 0 3 38 1 0 0 0 0 4 19 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 21 1 0 0 0 0 6 8 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 9 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 10 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 2 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 13 32 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 M END > 70610618 > 0.8 > 1 26 54 5 46 43 44 55 21 3 41 56 38 51 42 47 15 9 23 28 50 16 30 52 14 53 49 48 40 39 34 22 24 20 33 31 35 12 37 25 45 27 32 18 19 13 7 11 36 8 2 6 17 29 10 4 > 19 1 -0.18 11 -0.14 12 0.18 13 -0.15 14 -0.14 15 -0.15 16 -0.15 17 0.2 18 0.28 19 0.66 2 -0.56 20 0.28 3 -0.65 32 0.15 33 0.15 34 0.15 38 0.5 4 -0.57 5 0.14 > 6.2 > 6 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 3 4 19 anion 6 11 12 13 14 15 16 rings 6 5 6 7 8 9 10 rings > 20 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 04356EBA00000001 > 44.256 > 30.511 > 10366900 7 16515686623810746480 10595046 47 18270963569466654921 10670039 82 15502654837509046006 11405975 8 18342178860224894379 12107183 9 17837214770693250667 12236239 1 17561080324344365248 12553582 1 16298105389055835383 12670546 56 18411416215807060105 13140716 1 16082224067554520041 13167823 11 18412543227936690355 13533116 47 18273496767322244570 13544592 145 18114185233070210706 13583140 156 17845931965129404907 13675066 3 17489298668674885434 13760787 19 17988923413572087271 13862211 1 16226042314697666867 14289901 80 18269555095023799915 14341114 176 18411705387170109865 14350574 20 18260267421957811662 15788980 27 17775564230327005903 15806764 133 17967802826337800236 15848702 151 18334856134126769708 15880784 105 18410015459542054243 16752209 62 15719379621081705484 16945 1 16153421761773543217 17834072 33 18412828001284409707 17844677 252 18412270519061947561 1813 80 16950282918510319701 18186145 218 18113890559437121888 18222031 100 16588025731812055647 19784866 240 18129952178568322750 20645477 70 18411982447358452402 21267235 1 17386017165539168667 21641784 216 14562812097279000223 23402539 116 18131346393893380349 23536379 177 18342740702092499635 23557571 272 17676476272481098356 23559900 14 18411980278014567034 23569914 2 17620699121399808289 23569943 247 17606113987892583171 3004659 81 18202287991944847578 314173 85 17022618684948405957 3286 77 18408324376177262516 4072396 5 16271929276788698047 4214541 1 18412545384268404569 465052 167 18272939297720966022 5104073 3 18201723967980558283 633830 44 18113614607767319891 7495541 125 17632293531874797779 77779 3 18412545435618030097 8272917 22 18272376364825646158 9971528 1 17967817166895776604 9981440 41 16744819646467443573 > 395.85 12.39 1.76 1.42 0.24 0.06 -1 3.63 1.94 -1.97 -0.03 0.45 -0.24 0.39 > 810.032 > 229.6 > 2 5 10 $$$$