15519 -OEChem-10171914153D 64 69 0 1 0 0 0 0 0999 V2000 7.0015 -2.5925 0.4360 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0015 -2.5925 -0.4360 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9062 -2.2865 1.0227 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9063 -2.2865 -1.0227 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8607 3.5350 -0.9220 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8607 3.5350 0.9221 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8305 -0.9624 0.7399 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8305 -0.9624 -0.7399 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5189 3.2649 -1.0927 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5189 3.2650 1.0927 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1510 -3.3658 1.4861 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1510 -3.3658 -1.4861 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6897 -0.1776 -0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6897 -0.1776 0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1821 -0.2598 -0.2137 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1820 -0.2598 0.2137 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5412 -1.6967 -0.5621 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.5412 -1.6967 0.5621 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9020 -0.0423 0.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9020 -0.0423 -0.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9781 -1.2764 0.3903 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9781 -1.2764 -0.3903 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6087 1.0560 -0.3092 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6087 1.0559 0.3092 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7205 1.2746 -0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7206 1.2746 0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0024 0.9930 -0.4391 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0024 0.9931 0.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5866 -1.2124 0.5246 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5867 -1.2124 -0.5245 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4360 0.0147 0.3098 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4360 0.0147 -0.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4208 2.3307 -0.5375 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4207 2.3306 0.5374 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9010 2.2902 -0.6773 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9010 2.2902 0.6773 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6978 -2.5018 0.8134 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6978 -2.5018 -0.8133 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0492 -1.8993 -0.5956 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0492 -1.8993 0.5956 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5297 3.5145 -2.2956 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5297 3.5146 2.2956 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5559 0.4200 -0.9876 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6158 0.0347 0.7497 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5558 0.4200 0.9875 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6158 0.0346 -0.7496 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1220 -1.9893 -1.5337 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1220 -1.9893 1.5337 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5645 1.8487 -0.8059 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5645 1.8488 0.8058 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5200 -1.2591 -1.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4965 -1.6836 0.3811 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2884 -2.9432 -0.8259 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4965 -1.6835 -0.3811 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2884 -2.9431 0.8258 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5200 -1.2590 1.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0498 -2.0119 1.3836 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4379 -3.0941 -0.9481 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2130 2.7417 -2.5218 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4175 3.3719 -2.9216 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0915 4.4834 -2.5535 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4174 3.3719 2.9215 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0915 4.4835 2.5535 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2131 2.7418 2.5218 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 37 1 0 0 0 0 2 18 1 0 0 0 0 2 38 1 0 0 0 0 3 29 1 0 0 0 0 3 57 1 0 0 0 0 4 30 1 0 0 0 0 4 58 1 0 0 0 0 5 33 1 0 0 0 0 5 41 1 0 0 0 0 6 34 1 0 0 0 0 6 42 1 0 0 0 0 7 31 2 0 0 0 0 8 32 2 0 0 0 0 9 35 2 0 0 0 0 10 36 2 0 0 0 0 11 37 2 0 0 0 0 12 38 2 0 0 0 0 13 15 1 0 0 0 0 13 21 1 0 0 0 0 13 27 2 0 0 0 0 14 16 1 0 0 0 0 14 22 1 0 0 0 0 14 28 2 0 0 0 0 15 17 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 18 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 39 1 0 0 0 0 17 47 1 0 0 0 0 18 40 1 0 0 0 0 18 48 1 0 0 0 0 19 23 2 0 0 0 0 19 29 1 0 0 0 0 19 31 1 0 0 0 0 20 24 2 0 0 0 0 20 30 1 0 0 0 0 20 32 1 0 0 0 0 21 29 2 0 0 0 0 21 37 1 0 0 0 0 22 30 2 0 0 0 0 22 38 1 0 0 0 0 23 27 1 0 0 0 0 23 35 1 0 0 0 0 24 28 1 0 0 0 0 24 36 1 0 0 0 0 25 26 1 0 0 0 0 25 31 1 0 0 0 0 25 33 2 0 0 0 0 26 32 1 0 0 0 0 26 34 2 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 39 51 1 0 0 0 0 39 52 1 0 0 0 0 39 53 1 0 0 0 0 40 54 1 0 0 0 0 40 55 1 0 0 0 0 40 56 1 0 0 0 0 41 59 1 0 0 0 0 41 60 1 0 0 0 0 41 61 1 0 0 0 0 42 62 1 0 0 0 0 42 63 1 0 0 0 0 42 64 1 0 0 0 0 M END > 15519 > 0.8 > 1 2 > 44 1 -0.43 10 -0.57 11 -0.57 12 -0.57 13 -0.14 14 -0.14 15 0.14 16 0.14 17 0.28 18 0.28 19 0.09 2 -0.43 20 0.09 21 0.09 22 0.09 23 0.09 24 0.09 25 0.01 26 0.01 27 -0.15 28 -0.15 29 0.08 3 -0.53 30 0.08 31 0.47 32 0.47 33 0.09 34 0.09 35 0.47 36 0.47 37 0.63 38 0.63 4 -0.53 41 0.28 42 0.28 49 0.15 5 -0.36 50 0.15 57 0.45 58 0.45 6 -0.36 7 -0.57 8 -0.57 9 -0.57 > 4.2 > 16 1 10 acceptor 1 11 acceptor 1 12 acceptor 1 3 donor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 6 1 13 15 17 21 37 rings 6 13 19 21 23 27 29 rings 6 14 20 22 24 28 30 rings 6 19 23 25 31 33 35 rings 6 2 14 16 18 22 38 rings 6 20 24 26 32 34 36 rings > 42 > 0 > 2 > 0 > 0 > 0 > 1 > 153 > 00003C9F00000001 > 169.0861 > 81.405 > 10100884 174 18410291411249676146 10299344 5 18410575084663773986 10622 236 18409158900806973743 10939801 23 18200310043720095340 11135609 99 18343302582440880204 11456790 92 18201172026988289203 11497681 19 18337392626797528502 117089 54 18119814857433613635 11963148 33 18264483980526853166 12107183 9 18338520716742261121 12107698 1 18410856559640075395 12166972 35 18187365458450021077 131258 38 18052523654331787997 13248334 5 18121500425817569868 13690498 29 18113610167250989293 14068700 675 18412829079501062368 14705955 166 15769228158839891707 15064986 266 17895202108374184097 15320294 125 18131349735314926439 15361156 5 17822584793655357956 15448158 6 18337950091771374598 15927050 60 17480575387895870340 15968369 26 17472679799840592321 16628084 112 18335420175756336143 16992752 21 18341619200801815302 17686467 74 18410568492948628568 19246450 95 18058748910098162321 19301679 30 18201165360402830239 19319366 153 17834678575236039621 19841028 212 18335137626330998122 20028762 73 18413107247537688262 208703 8 18410291406368151919 20982279 24 17968396606020529907 21033648 29 14907914760407522497 21267235 1 18410858758663110087 23522609 53 18194433088875996645 23559900 14 18190174779926688609 3004659 81 18261387875223377489 3383291 50 18408884061856280459 397830 11 17703211980743415424 4149490 64 17896038926178783097 439807 62 18408887360833267987 4461854 278 18059861683536565110 5028188 123 18270412573504315364 54039377 194 18411141333320656463 6057620 51 18260553299666520834 6691757 9 17916589701147214441 70251023 43 18113896040374924472 9555976 147 17987808401629412857 9896288 288 17772759273006726625 > 793.91 22.49 4.56 1.24 0 2.13 0 -25.3 0 0 0 0 0.69 -2.9 > 1808.269 > 407 > 2 5 10 $$$$