59954303 -OEChem-03282419103D 40 42 0 0 0 0 0 0 0999 V2000 0.3870 1.3562 -0.2878 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2593 -0.0608 -0.6641 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5151 -1.1816 -0.6160 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5231 -0.3956 0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6392 0.6941 0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0322 -1.7843 -0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7363 -0.9550 -0.3888 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2082 0.4561 -0.2113 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 -2.0366 -0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6093 -0.0801 -0.2801 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3824 1.0798 -0.3309 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8776 -0.1138 0.3699 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0855 2.0120 0.2136 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0075 -2.9270 0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2888 -0.1550 0.4925 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7222 1.0423 0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1759 -1.2775 0.1569 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3272 1.2000 0.5366 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4322 2.2614 0.4585 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5156 -1.3149 0.5431 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8011 2.3758 -0.7946 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7214 -0.1955 0.9053 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3684 -3.0496 -0.4276 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6176 -0.9070 0.4403 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3987 2.8521 0.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5186 -3.8963 -0.1242 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7811 -2.8365 -0.7437 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4849 -2.9597 1.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3291 1.9440 0.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6064 -2.2014 0.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9376 0.7378 -1.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3794 1.3908 0.7277 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7831 3.2808 0.5882 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9452 -2.2533 0.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9924 2.6943 -0.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4235 2.2877 -1.8186 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5487 3.1768 -0.7982 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8149 0.0688 1.9633 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3214 0.5038 0.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1501 -1.1921 0.7547 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 2 31 1 0 0 0 0 3 7 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 12 2 0 0 0 0 5 8 1 0 0 0 0 5 13 2 0 0 0 0 6 9 2 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 23 1 0 0 0 0 10 11 2 0 0 0 0 10 17 1 0 0 0 0 11 16 1 0 0 0 0 11 21 1 0 0 0 0 12 18 1 0 0 0 0 12 24 1 0 0 0 0 13 19 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 15 22 1 0 0 0 0 16 29 1 0 0 0 0 17 20 2 0 0 0 0 17 30 1 0 0 0 0 18 19 2 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 M END > 59954303 > 0.6 > 1 14 4 2 13 3 11 8 10 6 12 7 5 9 > 31 1 -0.57 10 0.1 11 -0.14 12 -0.15 13 -0.15 14 0.14 15 -0.14 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.46 20 -0.15 21 0.14 22 0.14 23 0.15 24 0.15 25 0.15 29 0.15 3 -0.49 30 0.15 31 0.4 32 0.15 33 0.15 34 0.15 4 0.03 5 0.09 6 -0.17 7 0.44 8 0.48 9 -0.14 > 2 > 6 1 1 acceptor 1 2 donor 1 3 acceptor 6 10 11 15 16 17 20 rings 6 4 5 12 13 18 19 rings 6 4 5 6 7 8 9 rings > 22 > 0 > 0 > 1 > 0 > 0 > 1 > 5 > 0392D47F00000001 > 84.9838 > 30.475 > 10 15 18261949751994592568 10411042 1 18052540963989767094 10835480 77 18336820914815768597 11370993 144 18338237046926115509 11595378 159 17385991854416178409 12107183 9 17837497349455470297 12236239 1 17632859741360425103 12403259 415 18261673679965057181 12507560 40 18408884001815492717 12596602 18 17489309736679007059 12616971 3 17989197118947795399 12730499 353 18410299125036494570 12788726 201 16917078715587236217 12925494 130 18268986493311265825 13140716 1 17979073017679412413 13402501 40 18408885157119770097 13533116 47 18336268959545835539 13785724 45 17624989235376943238 13955234 65 18341608205691221722 14341114 176 18409735036578941195 14790565 3 18049163560368651724 15188451 53 16660931114309617387 15196674 1 18410855417484567453 15475509 35 17023454249677862386 15788980 27 8214140754985207113 16126227 98 17978791539310607048 17349148 13 14634869743019337585 17844677 252 18341337678010810379 1813 80 16805608053219696413 18222031 100 16298393448233495231 19784866 9 18342173388737129120 20645477 70 18201440238299062502 21065198 57 18337390439967915903 21065199 12 18335702719699712615 21130935 74 18412832365773659723 21267235 1 18340772534062661654 21421861 104 18261099748102338394 21792934 111 18260275114887953609 21859007 373 17532639154074138197 22122407 14 17417827166359526033 221490 88 18337953372973479174 23557571 272 17458339719597569397 23559900 14 18194959647602543842 239999 70 18272658935288192374 335352 9 18413387649368148030 3421961 26 18339077069726181378 350125 39 18411136923032639756 3545911 37 18410857667741377941 4073 2 18187089498079456283 4214541 1 18337108965091477437 42630746 31 18342740723873407918 4340502 62 18113899381347706770 5104073 3 18337389323118222449 542803 24 17203611493014450785 59755656 215 18410298012507914318 8272917 22 18343586235546466286 9709674 26 18334580148192486659 9995097 60 18410570656694436061 > 436.92 14.01 2.58 0.79 10.76 0.26 0.02 -1.25 4.04 -2.73 -0.13 0.34 -0.06 1.02 > 956.813 > 237.6 > 2 5 10 $$$$