54350316 -OEChem-03282414013D 28 29 0 0 0 0 0 0 0999 V2000 5.1824 -1.6759 0.4814 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9336 -0.5498 -0.0021 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9835 0.0064 -0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8730 0.3100 0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5424 -0.3015 -0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4505 0.6119 0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9121 -0.9930 0.2048 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3271 -0.8927 -0.5108 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7836 1.2237 0.5612 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4188 1.2976 -0.3841 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2760 -0.7012 0.1973 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6915 -1.1818 -0.5215 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1481 0.9348 0.5506 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7827 1.5895 -0.3917 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6021 -0.2680 0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7114 0.5901 -0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3163 -1.3613 -0.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2152 1.6647 0.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5779 -2.0014 0.4396 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6595 -1.6248 -0.9555 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4488 2.1659 0.9885 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7342 2.1016 -0.6373 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0403 -2.1180 -0.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8473 1.6548 0.9672 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1226 2.5935 -0.6286 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7726 0.8233 -0.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7078 -2.5051 0.6636 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4158 0.1911 0.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 27 1 0 0 0 0 2 15 1 0 0 0 0 2 28 1 0 0 0 0 3 5 1 0 0 0 0 3 7 2 0 0 0 0 3 10 1 0 0 0 0 4 6 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 6 2 3 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 11 1 0 0 0 0 7 19 1 0 0 0 0 8 12 1 0 0 0 0 8 20 1 0 0 0 0 9 13 2 0 0 0 0 9 21 1 0 0 0 0 10 14 2 0 0 0 0 10 22 1 0 0 0 0 11 16 2 0 0 0 0 12 15 2 0 0 0 0 12 23 1 0 0 0 0 13 15 1 0 0 0 0 13 24 1 0 0 0 0 14 16 1 0 0 0 0 14 25 1 0 0 0 0 16 26 1 0 0 0 0 M END > 54350316 > 0.6 > 3 2 1 > 28 1 -0.53 10 -0.15 11 0.08 12 -0.15 13 -0.15 14 -0.15 15 0.08 16 -0.15 17 0.15 18 0.15 19 0.15 2 -0.53 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.45 28 0.45 3 0.03 4 0.03 5 -0.18 6 -0.18 7 -0.15 8 -0.15 9 -0.15 > 2 > 4 1 1 donor 1 2 donor 6 3 7 10 11 14 16 rings 6 4 8 9 12 13 15 rings > 16 > 0 > 0 > 0 > 1 > 0 > 1 > 21 > 033D51EC00000003 > 46.9503 > 20.297 > 10595046 47 18339924921354088549 10616163 171 18271807981401654695 10912923 1 18343869926151178377 12107183 9 17691691086541635835 12236239 1 18410293614503594481 13167823 11 18410572890003622306 13533116 47 18409446981617712578 14123238 8 18342459248490430773 15196674 1 18411138038911487021 15242433 33 18411701019114438807 17834072 33 18411699906548974093 17844677 252 18260271828056388837 18186145 218 17458622328397945536 19050596 39 18342739615339153368 200 152 18411980269398238849 20279233 1 15936410048050886481 20645477 70 18334012766286457402 21065198 48 18412267216005301952 21267235 1 18411427197637645630 22646028 1 18411698781262274184 2297311 6 17489319584917859485 23402539 116 18130782348559813989 23402655 69 18410857672484887724 23557571 272 16630263431980260057 23559900 14 18341045332356043616 26918003 58 18040716986856223209 29717793 49 18272087175670869357 300161 21 18341043090372487404 3004659 81 18412548691482873742 34797466 226 16988289784256108996 3545911 37 18409451418382031292 42 15 18411138017600174388 4214541 1 18411700954795606121 42788 4 18409730664381368117 474 4 17896886649918455420 5104073 3 18341897402274962193 522135 26 18260550030905829484 5281201 14 17458343022717388516 5374978 207 17988922284201358400 542803 24 16660365878584001717 559249 180 18338793395256378947 573450 72 18272649030555277497 67856867 119 18341045341363027760 7495541 125 17846776355557315313 77779 3 18411420622021512508 90127 26 17022623061156414940 9709674 26 18413116051798613022 9971528 1 17822010921773877612 > 317.53 12.7 1.47 0.72 2.24 0.04 0 -1.97 -0.66 -0.88 -0.01 0.05 0.02 -1.03 > 684.424 > 174.8 > 2 5 10 $$$$