255566 -OEChem-05241315453D 57 61 0 1 0 0 0 0 0999 V2000 -2.4192 1.1633 -1.4956 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3864 -1.7733 0.0718 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0594 1.2450 1.4582 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6902 -0.4764 0.0180 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0795 -1.4559 -1.1901 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9810 -2.5077 -1.0434 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9803 0.5610 0.4964 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3187 0.9681 -0.0799 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0235 1.3387 -0.3976 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1244 2.3179 -0.6986 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4564 1.2508 0.1268 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6632 2.6977 -0.6107 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8958 -0.2497 0.0583 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5834 -0.8912 0.3686 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3806 -0.4702 0.5390 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8704 -1.2112 0.7197 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4160 2.1154 -0.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9724 0.9525 1.9884 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6065 0.5975 0.5227 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3021 0.5306 -0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8484 1.9720 -0.1985 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7977 -1.9259 0.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5307 -0.2656 2.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2876 -0.6020 -0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2983 -2.1625 0.2449 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4756 0.1989 -0.7349 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0226 -1.1732 -0.6291 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4311 -1.5065 -0.5028 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8939 -1.2382 -0.3181 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0371 0.8625 -1.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8480 3.1084 -0.5971 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4943 1.6099 1.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4949 3.3721 0.2351 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3247 3.1863 -1.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8776 -0.5084 -1.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9489 -1.1946 1.8102 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0632 -2.2392 0.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1229 3.1699 -0.6336 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3639 1.8349 -1.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0064 0.7820 2.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2330 2.0060 2.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6981 0.3522 2.5505 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9268 2.3879 0.8137 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5028 2.5831 -0.8324 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4616 -2.1620 -0.8387 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3022 -2.6451 0.8444 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5832 -0.2839 2.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.6933 2.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0219 -1.0531 2.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9572 -1.4883 0.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0132 -0.7018 -1.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5181 -3.1728 -0.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6814 -2.0766 1.2665 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0959 0.9320 -1.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1705 -0.3197 -0.8416 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1237 -1.1586 0.7473 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4710 -2.0668 -0.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 10 1 0 0 0 0 2 14 2 0 0 0 0 3 19 2 0 0 0 0 4 24 1 0 0 0 0 4 28 1 0 0 0 0 5 27 2 0 0 0 0 6 28 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 7 18 1 0 0 0 0 8 10 1 0 0 0 0 8 19 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 15 20 1 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 21 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 24 1 0 0 0 0 20 21 1 0 0 0 0 20 26 2 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 25 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 27 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 27 1 0 0 0 0 26 54 1 0 0 0 0 28 29 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 M END > 255566 > 0.8 > 1 13 17 8 15 11 10 9 16 5 20 7 19 2 3 12 14 4 6 18 > 24 1 -0.3 10 -0.05 12 0.09 14 0.45 15 0.14 16 0.06 19 0.51 2 -0.57 20 -0.28 21 0.14 24 0.34 25 0.06 26 -0.14 27 0.49 28 0.66 29 0.06 3 -0.57 31 0.1 4 -0.43 5 -0.57 54 0.15 6 -0.57 7 0.16 8 0.05 > 5.4 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 6 1 7 8 9 10 12 rings 6 11 13 15 17 20 21 rings 6 15 20 22 25 26 27 rings 6 7 9 11 13 14 16 rings > 29 > 7 > 0 > 0 > 0 > 0 > 1 > 20 > 0003E64E00000001 > 80.4173 > 45.739 > 10366900 7 17458350719214607592 10693767 8 18336538400034933431 11578080 2 12974466533409544919 11963148 33 18411410704964385719 12011746 2 17531250564570298256 12166972 35 18343867727391913968 12236239 1 18201725054454419561 12403259 226 18335414617742172620 13533116 47 18271245027274292720 1361 2 18335983159399725826 13782708 43 17988922241252068678 13862211 1 18334574616569768226 14068700 675 18341615893308238912 14347332 77 18335697191955470406 15131766 46 15336838772760290569 15196674 1 18261393287436441596 17349148 13 18202567246323096496 17492 89 18265045834772432002 18222031 100 18335414682018372137 18681886 176 18413668020121330744 20028762 73 18341891891853903246 21267235 1 18409453596236398883 221357 26 18334295362154407564 22224240 67 11815901159125589421 22393880 68 17968366845331713892 22956985 138 17343524214479387326 23522609 53 18122660247275713948 23559900 14 16660658370294517544 23569914 152 17177674915870020159 23569943 247 17697051236631747190 2838139 119 10737279174008751635 3004659 81 18187079576799427821 350125 39 18335144128906546800 4325135 7 18413390938680171743 465052 167 18201722876810730492 484989 97 17823431554910497323 59755656 215 18040997336499183426 7226269 152 8142089754012722799 9996256 80 18413390916820167798 > 561.59 16.26 2.58 1.24 12.14 0.37 -0.49 -12.08 4.67 0.13 0.62 -0.2 0.11 -0.72 > 1219.89 > 304.4 > 2 5 10 $$$$