5377900 -OEChem-04172420443D 32 33 0 0 0 0 0 0 0999 V2000 -2.6964 1.6468 -1.1642 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3644 -1.3925 -1.1989 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9390 -0.2791 -0.2590 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9244 -0.5547 -0.1828 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6561 0.6180 0.1081 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6121 0.2002 -0.0885 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9172 -0.1891 0.3979 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9936 0.4231 0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5361 0.7506 -0.5354 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3831 -0.7009 -0.5766 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5944 -0.1923 0.6432 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7176 0.7758 0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7616 -1.1572 1.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0334 1.1869 0.9526 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8587 0.7311 -0.7604 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6736 -1.0328 -0.7349 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0843 -1.1999 0.8833 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3289 0.8786 0.8136 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7291 -0.2518 -0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7418 -0.2608 -0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1626 -0.9360 1.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4610 1.6155 1.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3065 -1.8573 1.7822 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7496 2.0231 1.5848 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9637 1.3894 -0.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7397 -0.5677 -0.7381 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3356 1.4198 -1.4488 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9818 -1.8629 -1.3609 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7143 -1.9181 1.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1038 1.4445 1.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2345 2.2060 -1.7507 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7614 -2.1067 -1.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 31 1 0 0 0 0 2 10 1 0 0 0 0 2 32 1 0 0 0 0 3 19 2 0 0 0 0 4 20 2 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 25 1 0 0 0 0 6 12 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 11 2 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 12 2 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 10 16 2 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 17 2 0 0 0 0 13 23 1 0 0 0 0 14 18 2 0 0 0 0 14 24 1 0 0 0 0 15 19 1 0 0 0 0 15 27 1 0 0 0 0 16 20 1 0 0 0 0 16 28 1 0 0 0 0 17 19 1 0 0 0 0 17 29 1 0 0 0 0 18 20 1 0 0 0 0 18 30 1 0 0 0 0 M END > 5377900 > 0.6 > 4 20 5 7 19 25 9 2 16 17 15 18 26 1 22 3 23 13 12 14 24 8 10 6 11 21 > 30 1 -0.53 10 0.08 11 -0.05 12 -0.05 13 -0.15 14 -0.15 15 -0.14 16 -0.14 17 -0.14 18 -0.14 19 0.54 2 -0.53 20 0.54 21 0.15 22 0.15 23 0.15 24 0.15 25 0.4 26 0.4 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.45 32 0.45 4 -0.57 5 -0.5 6 -0.5 9 0.08 > 3 > 8 1 1 donor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 6 7 9 13 15 17 19 rings 6 8 10 14 16 18 20 rings > 20 > 0 > 0 > 2 > 0 > 0 > 1 > 78 > 00520F6C00000004 > 54.2119 > 42.259 > 10 15 18339632439415448360 11287383 113 18408886260894580176 11315181 36 18113623395666202161 11524674 6 17988924496384472263 12107183 9 16230798604067550560 12236239 1 15841551881303377928 12516196 113 17489867141608096712 12596602 18 16128368320188614143 12616971 3 16415473874460017432 13288520 33 18113337527280540141 13402501 40 18410855468723390643 13533116 47 16917072131402714886 13668630 136 17704076196002262303 1420 363 18412546513338342608 14251752 14 15140949661170939655 14251764 46 17989486324918106666 14386348 63 18411139134133409259 14848160 23 18410856568298458490 14849402 71 15410315764023402242 15183329 4 17821445746541742937 17844677 252 18202569474926372449 18927931 339 17894632582815309195 19489759 90 17821447954492510329 200 152 17561362859539876665 20645477 70 18060139800037759910 21033648 29 18201140096925309912 21033650 10 16879644665456753796 21267235 1 17632302246843462900 21623969 137 17988929976255930318 220451 1 16298382465827870825 22224240 67 17418088828784104214 2297311 6 18113901559296967581 23402539 116 17240481420475821399 23557571 272 18260267408476973685 23559900 14 17968939820108335221 239999 70 18410294718584574210 26918003 58 18131636698689836139 29717793 49 16081090364314501762 300161 21 14764630789519834361 3004659 81 17458064884788062492 34797466 226 18187373146525604116 351380 3 16056879130438110984 3545911 37 18410854364911527330 4073 2 18337393845787681434 465052 167 18341613690691434346 5104073 3 17988081063685952018 542803 24 15267345132195114128 5758199 1 16056593275586626218 59755656 215 18259703380497407818 > 378.15 18.08 1.27 1.03 0.3 0.01 0 -2.44 -0.22 0.05 -0.09 -0.14 -0.03 1.92 > 809.492 > 207.4 > 2 5 10 $$$$