42051924 -OEChem-05052422383D 61 64 0 1 0 0 0 0 0999 V2000 -2.8947 2.5190 -0.2987 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7798 -1.9852 1.3827 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6430 0.3591 1.7277 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4313 -0.9481 0.2071 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1164 -1.5312 0.0276 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3221 -1.6586 -1.8026 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0647 1.2917 0.7898 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0330 1.8149 -0.2435 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4360 1.5533 0.1501 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7871 0.0833 0.5536 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3511 1.2184 -0.0800 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6263 -0.0741 1.3811 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0232 -0.5547 -0.2202 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5109 -0.7931 0.6450 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4770 1.2438 -1.6069 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8734 0.6514 -1.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4026 2.1879 -0.8543 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2251 2.2943 1.9529 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1740 0.4587 -0.2981 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8472 1.9209 -0.4695 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5368 -1.8133 0.5474 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6508 -1.0045 -1.6516 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4829 0.4328 0.5103 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8722 -2.3518 0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4730 0.1281 -0.1916 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9152 -1.2714 -0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4052 -0.2564 -0.4727 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3349 -1.6159 -0.5798 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3604 -2.2993 0.2732 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1514 2.9068 -0.3208 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5823 2.1316 1.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1459 0.1652 1.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4675 -0.7700 1.4666 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3012 0.0609 2.4232 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1833 -1.1067 -0.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1957 0.4842 -2.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5106 2.0521 -2.3474 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5169 0.9162 -2.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7835 -0.4402 -1.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2401 3.2734 -0.8767 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2138 1.8444 -1.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4952 3.2955 1.6006 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2885 2.4001 2.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9914 1.9740 2.6649 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0586 2.4379 0.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4984 2.3659 -1.2323 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8187 -2.6360 0.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6401 -1.5737 1.6147 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9226 -1.8223 -1.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5256 -1.3666 -2.2038 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2300 -0.2023 -2.2568 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5605 2.4629 -1.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7776 -2.8021 -0.9459 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2217 -3.1284 0.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0221 -2.5347 1.3596 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2541 0.8804 -0.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8388 -0.9874 -1.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8478 0.5021 -1.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8726 -3.0270 0.9263 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0721 -2.8276 -0.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9053 -1.5574 0.8621 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 52 1 0 0 0 0 2 14 1 0 0 0 0 2 55 1 0 0 0 0 3 23 2 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 5 26 2 0 0 0 0 6 28 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 31 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 32 1 0 0 0 0 11 16 1 0 0 0 0 11 23 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 19 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 20 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 19 25 2 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 24 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 27 1 0 0 0 0 24 26 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 26 1 0 0 0 0 25 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 29 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 M END > 42051924 > 0.8 > 1 62 31 68 30 20 60 36 42 58 59 18 50 8 9 51 25 3 53 41 32 40 12 10 5 63 56 2 35 52 37 55 29 16 23 24 54 45 4 7 57 33 27 11 48 47 17 67 43 46 66 13 65 6 38 28 26 21 49 19 39 15 61 64 44 34 22 14 > 21 1 -0.68 11 0.34 13 0.14 14 0.28 19 -0.28 2 -0.68 20 0.14 23 0.45 24 0.06 25 -0.14 26 0.49 27 0.34 28 0.66 29 0.06 3 -0.57 4 -0.43 5 -0.57 52 0.4 55 0.4 56 0.15 6 -0.57 > 5.8 > 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 5 acceptor 1 6 acceptor 5 7 8 11 15 16 rings 6 13 19 21 24 25 26 rings 6 7 8 9 10 12 14 rings 6 9 10 13 17 19 20 rings > 29 > 7 > 0 > 0 > 0 > 0 > 1 > 10 > 0281A95400000001 > 99.5178 > 56.103 > 10 15 12607408797424674855 10366900 7 16732988592024712136 10693767 8 18335692866908313163 11089746 13 11819282178096331018 11115154 58 18334849534039247157 11135609 99 18411699924336174110 11578080 2 12252762507106531502 12011746 2 16950281818877423892 12166972 35 18409169909468004168 12236239 1 18273217495104671713 12403260 363 18187931638556341660 12596602 18 17704072893309302040 13533116 47 18340769342385138912 13690498 29 18335411366962859965 13782708 43 18260827085659747947 13862211 1 18261110738886517354 14347332 77 18409728430866778269 14787075 74 18341899631521607529 15183329 4 13767920231019619127 15238133 3 12031783712338630754 15510800 12 18338815471494503031 15840311 113 9583252651530863107 17134984 74 17749103430643280795 17349148 13 18340211804390866304 17492 89 18200035010830793294 200 152 18340768156973963912 20028762 73 18342738511728640382 21033648 29 17676202434631706932 21033650 10 16081359710287751389 21130935 74 18198056973018831090 21267235 1 18412267233438203390 21521239 73 18261107512838674211 21637258 2 18201995547468402901 22393880 68 17968085383503610173 23402539 116 18264488391452043060 23522609 53 18125192465446126441 23559900 14 16081380652321439168 23569914 152 17176829408697884719 23569917 315 18339365163601650594 2838139 119 8286201639332528851 3004659 81 18333726931564247243 4058900 60 11530752674911220073 4325135 7 18411982459784262502 439807 62 18409730690689560487 46194498 28 17313660594263754661 465052 167 18201442540585863679 484989 97 17968669339868335283 5104073 3 17918273130003948144 5718773 13 18262232227799111122 57527295 17 17241036583706620552 58260988 393 15984833609954400346 7495541 125 17703787037350021632 > 561.59 15.27 2.69 1.43 10.8 0.05 -0.01 -13.61 2.41 0.19 -0.11 1 0.2 -1.09 > 1199.777 > 308.9 > 2 5 10 $$$$