25093352 -OEChem-05122418563D 42 43 0 0 0 0 0 0 0999 V2000 -7.7181 0.4406 -0.0685 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.0817 -0.1952 -1.3700 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.9407 -1.5941 0.1097 F 0 0 0 0 0 0 0 0 0 0 0 0 7.6095 -1.1475 -0.5443 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5043 1.9463 -0.1350 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6762 0.1612 0.8525 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4893 -0.4831 0.1352 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9788 0.2192 -0.5676 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2305 -0.2822 -0.2041 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1595 1.0395 -0.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8351 1.2730 0.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1435 0.4317 -1.7184 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5627 0.0272 1.1524 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8730 -0.7887 -1.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8504 -0.7176 0.3281 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7141 0.7449 -0.2847 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4009 -0.4149 1.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6148 -0.1695 0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4122 -1.3131 0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1825 1.0854 0.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7771 -1.2020 0.3711 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5474 1.1966 0.5487 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3448 0.0529 0.5921 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5950 -0.3107 -0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8318 2.0114 -1.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1042 1.6011 1.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5676 2.0833 0.5349 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8896 1.1937 -1.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6261 0.1572 -2.6452 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0735 0.2666 2.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8486 -0.7750 1.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1792 -1.6224 -0.9999 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6254 -1.1276 -1.8762 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0804 -0.7902 -0.6044 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8944 -1.0225 2.4535 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2897 0.6491 1.9237 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4673 -0.6595 1.7251 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1099 -1.2284 -0.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9820 -2.2970 -0.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6317 2.0151 0.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3852 -2.1016 0.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9853 2.1762 0.7204 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 24 1 0 0 0 0 3 24 1 0 0 0 0 4 15 2 0 0 0 0 5 16 2 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 8 34 1 0 0 0 0 9 16 1 0 0 0 0 9 18 1 0 0 0 0 9 38 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 25 1 0 0 0 0 11 13 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 14 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 17 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 39 1 0 0 0 0 20 22 2 0 0 0 0 20 40 1 0 0 0 0 21 23 2 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 M END > 25093352 > 0.8 > 1 47 88 65 69 90 79 16 30 89 77 61 9 73 12 29 37 86 21 49 14 71 41 57 53 84 52 82 11 51 24 35 10 36 34 15 76 83 28 26 46 38 67 81 43 42 19 74 50 48 94 64 66 6 60 23 32 40 95 7 93 63 13 91 80 72 25 68 20 59 92 31 4 75 5 55 17 56 27 78 85 3 18 45 62 22 54 87 39 70 2 58 8 33 44 > 28 1 -0.34 10 0.3 13 0.3 14 0.3 15 0.57 16 0.69 17 0.06 18 0.12 19 -0.15 2 -0.34 20 -0.15 21 -0.15 22 -0.15 23 0.08 24 1.3 3 -0.34 34 0.37 38 0.37 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 5 -0.57 6 -0.36 7 -0.66 8 -0.73 9 -0.55 > 8.2 > 7 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 1 9 donor 6 18 19 20 21 22 23 rings 6 7 10 11 12 13 14 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 017EE4E800000001 > 58.7535 > 35.574 > 10 15 16558746828402519922 10162869 55 15625925556801317321 10299344 5 16153426138471883626 106641 1 15123504830921981535 11315181 36 18335708256060510281 11638347 137 16486979475290803326 11724838 91 14045734933188994996 12166972 35 18410577305183147065 12236239 1 17894916260698623485 12516196 113 16917071053228539800 12592606 108 18113054956354465971 12916748 109 10087649190650206132 13073987 5 15769507425696950642 13177829 20 15554443015786418798 13533116 47 15625956304677424798 13668630 136 16805046215947803530 13685833 64 18409730660302769712 13862211 1 18410578400831635509 13914758 101 17967811609698738101 14123256 10 9223229646215598146 14251752 14 17385721387440329317 14251764 18 17917992793536292688 14251764 46 17418093213354551475 14461889 52 14117514372148942348 14933364 13 13551191091183725271 15183329 4 15502088644417284069 15188451 53 18410572869061600912 16120349 18 18114746040589468444 17857418 61 18333450941408564010 18006028 8 18410855456171187940 19489759 90 18273217487020899145 20157964 124 14692574312832689124 21130935 74 17131562643282589927 21150785 3 12757153480312170874 21267235 1 18335145292789488409 220451 1 11818990807673401553 22224240 67 16630522934273075606 23198884 109 14490190505742326149 23402539 116 18202285806165294069 23559900 14 18265614462862555425 28498 318 17822007588383233895 29717793 49 17312825974648831414 3004659 81 17676206888116731428 3383291 50 18341054103207490931 34797466 226 11458427925391029490 351380 3 17676204663613608434 4340502 62 15554449591734907292 445580 37 11963380830791054607 5104073 3 18269568297616280633 559249 180 18260265222639033593 59682541 35 16056872563755167826 59755656 215 18113335284479865474 59755656 520 17023182764906000907 6138700 20 18407761439451712323 6438161 24 15791722002492179696 > 439.54 22.77 1.35 1.18 2.96 0.13 0.08 -7.28 -2.14 0.21 -0.02 -1.72 0 -0.26 > 914.482 > 248.7 > 2 5 10 $$$$