41300834 -OEChem-05042420443D 50 53 0 1 0 0 0 0 0999 V2000 5.5872 2.2139 0.2957 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3005 -3.4977 2.8359 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.2432 2.9035 1.1999 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3744 2.1743 -0.9289 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4360 3.4695 1.0178 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2122 0.0625 -0.8697 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9131 0.6975 -0.4355 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1847 1.0298 1.3728 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0639 -1.2414 -1.4742 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5837 -1.2119 -1.6573 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9286 0.0010 -0.8379 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3456 -2.3448 -0.5538 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4586 0.5625 -0.5996 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3157 0.3445 -0.5663 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1792 -2.4072 0.7371 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2528 -3.3126 -0.9854 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5441 0.1955 -1.3949 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6427 1.4376 0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6182 1.4729 0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3432 -0.4546 -1.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9978 1.5786 -0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2031 -3.4376 1.5962 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6353 -4.3427 -0.1262 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8137 0.7037 -1.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9123 1.9456 0.7463 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1104 -4.4052 1.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9484 1.8023 0.4564 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6734 -0.1252 -0.8069 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9760 1.0032 -0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6238 3.1822 1.4287 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4055 -1.3428 -2.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0913 -2.1205 -1.3233 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8414 -1.0073 -2.7028 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8858 -1.6713 1.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6703 -3.2770 -1.9881 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4366 -0.4730 -2.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8190 1.7339 1.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8321 2.1084 0.5962 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1542 -1.3363 -1.6716 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6455 0.4017 -1.7499 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0345 2.6188 1.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3419 -5.0960 -0.4621 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4081 -5.2069 1.8339 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4733 -0.7468 -1.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0297 1.2011 0.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9259 0.4055 1.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2836 1.2910 2.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6736 4.0914 2.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1050 2.3850 2.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1518 3.3943 0.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 8 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 3 27 1 0 0 0 0 3 30 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 7 11 2 0 0 0 0 8 46 1 0 0 0 0 8 47 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 22 1 0 0 0 0 15 34 1 0 0 0 0 16 23 2 0 0 0 0 16 35 1 0 0 0 0 17 24 1 0 0 0 0 17 36 1 0 0 0 0 18 25 2 0 0 0 0 18 37 1 0 0 0 0 19 27 1 0 0 0 0 19 38 1 0 0 0 0 20 28 2 0 0 0 0 20 39 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 26 2 0 0 0 0 23 26 1 0 0 0 0 23 42 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 26 43 1 0 0 0 0 27 29 2 0 0 0 0 28 29 1 0 0 0 0 28 44 1 0 0 0 0 29 45 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 M END > 41300834 > 0.8 > 1 50 62 33 39 16 36 52 34 64 41 38 40 48 44 47 54 55 29 53 23 24 51 8 46 66 56 42 32 61 30 15 63 25 43 4 57 45 21 22 49 67 10 37 58 28 31 14 59 68 2 27 17 60 65 18 11 35 26 19 7 6 5 20 9 3 13 12 > 44 1 1.45 10 0.06 11 0.3 12 -0.14 13 0.1 14 0.09 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.19 20 -0.15 21 -0.01 22 0.19 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.08 28 -0.15 29 -0.15 3 -0.36 30 0.28 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.42 47 0.42 5 -0.65 6 -0.43 7 -0.49 8 -0.98 9 0.51 > 5.6 > 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 acceptor 1 8 donor 5 6 7 9 10 11 rings 6 12 15 16 22 23 26 rings 6 13 17 18 21 24 25 rings 6 14 19 20 27 28 29 rings > 30 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 0276336200000001 > 87.8235 > 45.691 > 10006869 2 17984420729512080053 10674148 151 18272366469996384896 10675989 125 18271529702350039064 10906281 52 18341057431938611500 10985338 8 17202204002098728685 1200032 147 17845390868513216833 12597179 24 18187651322677631731 12788726 201 17540261272819082270 12988421 55 18264189439699939692 13135754 10 17170398682908919314 133893 2 17829288503006744559 13540713 5 18129647601289334895 13692114 37 18335139834287982187 13726171 33 17631745893939047809 13782708 43 11675418735793316800 13878862 14 18048583830178491581 14565420 104 18411141307682721577 14739800 52 17988068998980801665 14790565 3 18413103974682736540 14849402 71 18336552599465423854 14955137 171 17910396086895287062 15238133 3 16842754912706017233 15347590 135 18339372946123219291 15475509 35 17317068857261776043 15664445 248 17842285756934035758 15927050 60 18340203089808095974 17980427 26 18342444925048988142 20554085 129 18270380785201163297 21421861 104 18120374263694948299 21424621 283 18341050804418983832 21641784 216 11671239595084912218 21796203 349 17541965095610918203 22224240 67 18334853970106817949 25147074 1 18129368316756286775 268830 7 18197213651741689749 283562 15 18123741213440031815 2838139 119 17703783768985917556 3380486 145 16826713501191059614 3411729 13 18342177705063158485 3759504 43 18262798609093116358 376196 1 17917706950546317260 394222 165 18271524204570022619 4058900 60 18409737261187735056 4073 2 18410022026947787689 4516262 110 18410569566432555021 5104073 3 18268442227071204329 5385378 56 18338801113112006877 5895379 119 16983788130686267129 59755656 520 18335692910031514166 6703917 75 18263940997295207324 7288768 16 18336543923114339366 9841814 1 17975415716036626231 9981440 41 18409451427167281499 > 581.41 13.98 5.35 1.65 6.29 5.34 0.56 -20.48 2.55 -3.5 3.12 0.03 0.99 -1.36 > 1265.346 > 321.9 > 2 5 10 $$$$