70615313 -OEChem-05102420593D 49 50 0 0 0 0 0 0 0999 V2000 4.5727 0.8123 0.0377 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2487 -0.2172 -1.6862 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2389 3.1501 -0.8701 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2773 -3.4403 -1.3018 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0881 -1.5156 -2.2108 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5335 1.7214 -0.3027 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0516 0.5964 -0.9441 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2462 1.1115 -0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4078 0.2914 -0.8303 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3717 2.5414 0.4528 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7281 2.2365 0.5666 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8899 -0.4102 0.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7066 -1.3406 -0.2573 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8796 2.0577 -0.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2017 -1.1193 -0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8925 1.0643 0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5071 -0.7192 1.8484 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2694 0.4434 0.5055 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2032 1.3443 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1547 -1.5807 -1.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8205 -1.9933 2.5637 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9709 -0.5773 1.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5769 0.6114 0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9802 -1.4303 1.8551 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5861 -0.2415 0.4969 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2877 -1.2624 1.3994 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1902 -2.1342 -1.6591 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8133 -0.5755 -1.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9809 3.4200 0.9597 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3760 2.8784 1.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4492 -1.1675 -1.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4553 -2.3903 -0.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5149 -1.3209 0.9520 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4816 -0.0892 -0.3234 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7635 -1.7876 -0.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5025 0.1405 0.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9300 0.0022 2.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5461 2.2840 -0.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9296 -2.1562 -1.7953 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2667 -1.6732 -0.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5515 -2.6275 2.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2292 -1.7600 3.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9027 -2.5717 2.7071 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9726 -0.7342 1.8054 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8276 1.4007 -0.6545 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7493 -2.2226 2.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6043 -0.1110 0.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0738 -1.9258 1.7481 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1474 -3.8270 -1.5381 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 2 7 1 0 0 0 0 2 20 1 0 0 0 0 3 14 2 0 0 0 0 4 27 1 0 0 0 0 4 49 1 0 0 0 0 5 27 2 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 7 9 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 28 1 0 0 0 0 10 11 2 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 12 17 2 3 0 0 0 13 15 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 16 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 19 2 3 0 0 0 16 36 1 0 0 0 0 17 21 1 0 0 0 0 17 37 1 0 0 0 0 18 19 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 19 38 1 0 0 0 0 20 27 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 24 1 0 0 0 0 22 44 1 0 0 0 0 23 25 2 0 0 0 0 23 45 1 0 0 0 0 24 26 2 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 M END > 70615313 > 1 > 1 24 14 62 20 34 51 41 43 31 57 18 56 54 27 37 55 50 23 44 3 47 12 30 15 65 21 53 28 22 33 66 70 68 25 46 52 59 7 60 35 61 26 32 29 48 64 40 16 58 67 8 63 36 69 10 11 6 39 17 5 49 13 2 45 38 4 19 42 9 > 38 1 -0.16 10 -0.15 11 -0.15 12 -0.06 13 0.14 14 0.47 16 -0.14 17 -0.29 18 0.03 19 -0.18 2 -0.36 20 0.34 21 0.14 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.66 28 0.15 29 0.15 3 -0.57 30 0.15 36 0.15 37 0.15 38 0.15 4 -0.65 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.5 5 -0.57 6 0.09 7 0.08 8 0.08 9 -0.15 > 9 > 10 1 1 acceptor 1 15 hydrophobe 1 2 acceptor 1 21 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 4 5 27 anion 6 18 22 23 24 25 26 rings 6 6 7 8 9 10 11 rings > 27 > 0 > 0 > 0 > 2 > 0 > 1 > 1 > 0435811100000001 > 82.4187 > 50.81 > 10692045 39 15984832480483470454 11578080 2 16987140846639972472 117089 54 18048037364114717594 11796584 16 18041841692910188248 12035758 1 17989492900903459814 12422481 6 18202846552019751487 12633257 1 17846213401293387848 12838863 1 18342453786231657463 13140716 1 18129939121408709868 13540713 5 17772180075102295492 13692114 37 16988271088764429087 13947920 24 10879721940136796875 14767858 380 11025515029984728182 14866123 147 18272082816448609670 15210252 30 9943526284587171763 15295992 7 16200137838116998480 15475509 35 18113890551369544448 15537594 2 18334287657326249330 16728300 4 17971457521015065483 17959699 21 11743830374683887176 18769570 83 13039182581103421634 20028762 73 17918273177586296215 20261772 1 18343020012326668980 21304304 249 18411705395965798823 21641784 216 7853584546787419235 22182313 1 18057328279579690772 23559900 14 17749677401519712681 2838139 119 13038897807370204122 3004659 81 17312824896095504192 3117164 225 18271525415402672930 392239 28 17346324834151404241 4340502 62 17131839767794493629 465052 167 18409455799211957732 5104073 3 17774150357316137586 56633871 153 18201997699189470478 9896288 288 17910389486305305144 > 526.3 15.78 2.96 1.86 0.01 0.28 0.11 -8.15 8.03 0.25 -0.4 0.11 -1.58 -0.3 > 1107.187 > 295.3 > 2 5 10 $$$$