70680038 -OEChem-04232417153D 61 67 0 1 0 0 0 0 0999 V2000 -0.1262 2.1123 -1.9265 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.8330 -1.4284 2.0267 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6277 -0.3737 -3.0109 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6073 3.4803 -1.8724 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0870 1.3954 -3.1875 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0106 -1.0025 -0.8576 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9449 1.1795 -0.7746 N 0 0 1 0 0 0 0 0 0 0 0 0 -4.5458 -1.1463 -0.1885 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3939 -0.6298 1.4931 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2316 -0.6378 0.7280 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7304 -0.3111 -0.7314 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0659 -1.8843 1.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2914 -1.9100 0.2310 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6485 0.6255 1.4632 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2730 -0.8780 0.8872 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9522 1.6541 0.5723 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6073 -1.4351 0.8197 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8930 -0.8601 -1.9162 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6921 0.8575 2.8316 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0212 -1.9578 0.3403 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2489 -1.4565 -1.5931 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1445 -0.0786 1.5905 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3074 2.9217 1.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3486 -1.7783 0.7353 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0435 2.1310 3.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5068 2.0953 -1.2505 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3458 3.1567 2.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6954 -3.0742 -0.4553 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9034 -0.7547 0.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3706 -2.6629 0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7074 -3.9675 -0.8253 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4017 1.0893 -1.6147 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8993 3.0854 -0.3499 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0237 -3.7631 -0.4165 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6894 1.0734 -1.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1868 3.0696 0.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0818 2.0636 -0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0662 -0.6735 -1.5206 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3288 -1.8790 2.1923 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5183 -2.8179 0.9791 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4511 -2.9201 -0.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4483 0.0744 3.5421 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2350 -2.5410 -1.7345 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0043 -0.9963 -2.2371 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0166 0.8328 2.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5957 3.7151 0.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2292 -0.2499 1.9167 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0812 2.3298 4.3548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6269 4.1379 2.7528 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6845 -3.2464 -0.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1714 0.1313 -0.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9955 -0.5259 1.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5772 -1.5794 -0.1013 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3958 -2.5039 0.6901 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4633 -4.8269 -1.4442 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1192 0.3089 -2.3152 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2277 3.8869 -0.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7943 -4.4685 -0.7169 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3904 0.2976 -1.3718 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4934 3.8417 0.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0853 2.0530 0.2375 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 7 1 0 0 0 0 1 26 1 0 0 0 0 2 17 2 0 0 0 0 3 18 2 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 18 1 0 0 0 0 7 11 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 8 21 1 0 0 0 0 8 29 1 0 0 0 0 9 22 1 0 0 0 0 9 24 1 0 0 0 0 9 47 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 17 1 0 0 0 0 13 41 1 0 0 0 0 14 16 1 0 0 0 0 14 19 2 0 0 0 0 15 20 1 0 0 0 0 15 22 2 0 0 0 0 16 23 2 0 0 0 0 18 21 1 0 0 0 0 19 25 1 0 0 0 0 19 42 1 0 0 0 0 20 24 1 0 0 0 0 20 28 2 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 23 27 1 0 0 0 0 23 46 1 0 0 0 0 24 30 2 0 0 0 0 25 27 2 0 0 0 0 25 48 1 0 0 0 0 26 32 2 0 0 0 0 26 33 1 0 0 0 0 27 49 1 0 0 0 0 28 31 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 30 34 1 0 0 0 0 30 54 1 0 0 0 0 31 34 2 0 0 0 0 31 55 1 0 0 0 0 32 35 1 0 0 0 0 32 56 1 0 0 0 0 33 36 2 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 35 37 2 0 0 0 0 35 59 1 0 0 0 0 36 37 1 0 0 0 0 36 60 1 0 0 0 0 37 61 1 0 0 0 0 M END > 70680038 > 0.8 > 1 5 19 2 17 10 14 16 13 4 12 9 6 8 18 15 7 11 3 > 50 1 1.45 10 0.32 11 0.66 13 0.36 14 -0.14 15 -0.18 16 0.2 17 0.57 18 0.57 19 -0.15 2 -0.57 21 0.36 22 -0.3 23 -0.15 24 -0.15 25 -0.15 26 -0.01 27 -0.15 28 -0.15 29 0.3 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 4 -0.65 42 0.15 45 0.15 46 0.15 47 0.27 48 0.15 49 0.15 5 -0.65 50 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.66 60 0.15 61 0.15 7 -0.69 8 -0.66 9 0.03 > 3.8 > 13 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 9 cation 1 9 donor 5 6 10 11 12 13 rings 5 7 10 11 14 16 rings 5 9 15 20 22 24 rings 6 14 16 19 23 25 27 rings 6 20 24 28 30 31 34 rings 6 26 32 33 35 36 37 rings 6 6 8 13 17 18 21 rings > 37 > 3 > 0 > 0 > 0 > 0 > 1 > 4 > 04367DE600000001 > 122.3097 > 66.754 > 11421498 54 18127426737476106051 11513181 2 18272941500770098791 11578080 2 18057577954629474408 11763715 3 17417225690053527862 12156800 1 17626980506821161229 12422481 6 18126019178368089841 12788726 201 17917441925035855033 133893 2 17823158803365175132 13911987 19 17977954801906957780 140371 6 18411143515370180762 14068700 675 18272922809241211686 14251757 17 17386270056791021655 1813 80 18335420119373596203 20691752 17 15574984023181295044 20775438 99 17830411108593978791 20775530 9 18197484143902046478 20905425 154 17314762244389760604 27425 322 16267137420811351384 2818148 4 18120401786146113454 3027735 51 18409732884784943476 3493558 16 17841997680924113905 35225 105 17559117570865379377 463206 1 18058430153587828374 469060 322 17606411955590662211 5080951 261 17406809819194793562 57527452 28 17900264405668392576 70251023 43 18114464444514805930 > 721.89 7.74 4.71 2.71 3.37 0.05 0.08 -5.76 0.54 -3.91 0.08 1.68 1.76 -1.32 > 1625.551 > 382.2 > 2 5 10 $$$$