70896145 -OEChem-05092409443D 39 40 0 0 0 0 0 0 0999 V2000 4.7468 0.4480 0.2630 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4142 0.0346 -0.9681 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6527 -1.4049 -0.5723 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8210 -0.6506 0.5791 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6538 -2.5063 -0.0216 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6311 1.8248 0.4109 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9308 -0.3335 0.4534 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6134 -1.4683 1.4261 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3726 -0.8846 -0.9015 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0015 0.5877 1.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6786 -0.2220 -0.2608 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1822 0.0119 -0.2382 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5215 0.7319 -0.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1696 0.4663 -0.6296 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4101 1.3687 0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8947 -0.4296 -0.5872 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0476 1.8041 -0.3244 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3277 2.2428 0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2715 -0.8684 -0.1877 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5308 -0.4014 0.1603 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6559 0.9426 0.4479 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6753 -1.2936 0.2195 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5390 -1.9233 1.7985 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0339 -2.2880 0.9941 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0505 -1.0971 2.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4063 -1.2468 -0.8481 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3289 -0.1084 -1.6743 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7830 -1.7315 -1.2615 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9437 0.0584 1.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1971 1.4291 0.3593 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6666 1.0231 1.9825 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8134 1.5489 -1.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2946 1.0961 0.6116 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7195 -1.4766 -0.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7444 2.5459 -0.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4733 3.2969 0.2519 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1253 -1.9210 -0.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5999 1.3982 0.7294 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5866 -1.2629 0.6158 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 11 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 11 2 0 0 0 0 4 22 1 0 0 0 0 4 39 1 0 0 0 0 5 22 2 0 0 0 0 6 15 2 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 19 2 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 34 1 0 0 0 0 17 18 2 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 38 1 0 0 0 0 M END > 70896145 > 0.8 > 1 14 65 50 4 83 38 61 82 41 28 15 27 79 12 77 67 26 34 6 78 76 3 46 36 72 7 9 42 2 20 59 64 66 48 13 57 58 31 11 52 5 73 16 30 81 39 51 44 25 8 10 37 84 63 75 70 19 69 85 24 47 62 53 22 60 74 17 35 18 54 23 49 32 56 80 45 29 33 40 21 68 71 55 43 > 24 1 -0.43 11 0.66 13 0.34 14 0.08 15 0.31 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 0.09 21 0.16 22 0.63 3 -0.57 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.5 4 -0.65 5 -0.57 6 -0.62 7 0.28 > 6 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 4 5 22 anion 4 7 8 9 10 hydrophobe 6 12 14 15 16 17 18 rings 6 6 12 15 19 20 21 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0439CA1100000001 > 72.4405 > 45.769 > 10 15 18130781283618700368 10319926 262 18272642429027403488 106641 1 17917990624208406754 10753850 27 17894348895371076921 11315181 36 18335703853761301085 11524674 6 16845573123510227503 11724838 91 18260547862385506868 12107183 9 17472979502626553800 12166972 35 17748829639394431820 12236239 1 17967253078976429668 12516196 113 18408322194423858484 12596602 18 18341047437448889464 12670543 26 11241965975750175016 12730499 353 17489591139485429094 12954195 1 13335003989955042607 13288520 33 18408042918718160957 13533116 47 18113620118780222116 13668630 136 16370727027984452618 13685833 64 18335142011671831555 13862211 1 18410012178313770295 13914758 101 17240758446357108525 14211702 104 18260556614411031090 14251732 16 18413106182522396832 14251764 18 18341896311374561992 14341114 176 17989488511737098184 15048467 5 10807938158615922723 15183329 4 7853582322515969356 15188451 53 18261105275165799190 15716309 27 18272932730140574006 15927050 60 17551231100888598644 17834072 8 11674877796786859134 17857418 61 18186238424455267771 1813 80 17749116552142273420 18222031 100 17095241428216309268 18927931 339 18342460339976516447 19784866 240 17458348545829007463 200 152 15864073144053387884 20028762 73 18408886248126398298 20281389 69 11455895736694589654 20621476 66 9799698112296297855 21033648 29 16916488252237061000 21130935 74 18272935986253818186 21267235 1 18410302414432654775 21637258 2 17749382689268477821 21792934 111 18342454859830952841 22061861 79 13912323456750253482 22224240 67 16630525142102550135 2297311 6 18272661108436233452 23081809 10 17168150005509752828 23198884 109 13334732427767924071 23402539 116 18408321077632044133 23522609 53 18045533917228516684 23559900 14 18410285943318094209 2838139 119 12607404369081245626 293599 30 9367351427060920293 29717793 49 14923944527332976614 3004659 81 18113905974459823900 335352 9 18410576193956976045 3383291 50 18188214311861233539 3472631 163 10519979392138387602 34797466 226 17846226587866496780 351380 3 18040712563367098746 3663271 9 18411416185926834432 5104073 3 18058451998017628010 542803 24 13326851124198904700 559249 180 18259702281755438853 5718773 13 18194682790718366519 57724786 102 14979374288754878834 59682541 35 17988076802419355250 67856867 119 18334580195706483884 7062679 6 10375875181809406067 > 418.42 18.67 1.91 0.93 12.5 0.11 0.09 -8.29 4.92 -2.05 0.13 1.12 -0.13 -0.11 > 895.715 > 231.7 > 2 5 10 $$$$