92979 -OEChem-04192404413D 46 49 0 1 0 0 0 0 0999 V2000 5.3352 -0.3398 0.8906 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9175 -0.6820 -0.3145 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0289 0.4829 0.2330 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2801 -0.6011 0.3736 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0112 0.7217 0.0573 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4199 0.4853 -0.3894 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7502 1.8619 0.1723 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1975 1.8438 0.7083 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2310 -2.0285 -0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3352 -1.6840 0.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0222 -0.9226 -0.2851 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1432 -2.0730 -0.7191 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2924 1.4985 0.4066 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3542 0.3857 0.6539 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2379 1.0145 -1.4429 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4087 0.8959 -1.8792 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5474 -0.9437 0.6616 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7855 1.3359 0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2712 -1.1740 0.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2129 -0.0775 0.4629 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0516 -0.5749 -1.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1002 0.2764 1.3085 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0656 -0.6262 1.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7606 2.2371 -0.8555 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1902 2.5988 0.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1721 1.7153 1.7985 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6671 2.8183 0.5262 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8419 -2.8448 -0.4649 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1315 -2.2075 1.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1285 -2.5682 0.7718 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4523 -1.9801 -0.8848 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0289 -2.0396 -1.8097 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6096 -3.0390 -0.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1060 1.3747 1.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0113 2.5294 0.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0962 1.1151 0.9449 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3057 1.1580 -1.9957 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7809 0.2067 -1.9472 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8304 1.9290 -1.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3949 0.7648 -2.3398 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7036 0.3020 -2.4688 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1367 1.9490 -2.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4600 -1.4271 0.9782 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3308 2.0103 0.8385 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0633 1.5808 -0.8609 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6591 -2.1847 0.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 9 1 0 0 0 0 2 21 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 22 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 4 23 1 0 0 0 0 5 8 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 12 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 17 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 19 2 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 18 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 17 2 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 18 20 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 M END > 92979 > 0.6 > 1 > 14 1 -0.57 10 0.14 11 -0.28 12 0.14 14 -0.29 17 -0.29 18 0.06 19 -0.14 20 0.49 36 0.15 43 0.15 46 0.15 5 0.14 6 0.14 > 1.4 > 5 1 1 acceptor 5 4 5 10 14 17 rings 6 2 3 4 5 7 8 rings 6 2 3 6 9 11 12 rings 6 6 11 13 18 19 20 rings > 20 > 5 > 0 > 0 > 0 > 0 > 1 > 5 > 00016B3300000001 > 61.6894 > 25.475 > 10 15 18339346575114108272 10062212 137 18409727395985407771 10759866 29 17898020259344017164 10967382 1 18413393137265356354 11132069 177 18411145731667549003 11370993 70 18339072705363577719 12011746 2 18412544284904359486 121448 382 14261341488009522220 12236239 1 18040156227758200200 12251169 10 18410571795298463418 12403259 226 18411132532916881608 12403259 415 18411133653945582808 12403260 363 18341045306591436385 12403814 3 18113058259874821821 12507557 5 18408036308104245840 12839892 36 18341321224155201586 13140716 1 18198060476550951890 13224815 77 18411989065369941781 13581323 91 18410013247290894564 13583140 156 17531230756212738595 13675066 3 18260830418559572979 14178342 30 18338809896505100937 14223421 5 18269559333982402061 14289901 80 16630242502619859606 14341114 176 18411423890892623122 14787075 74 18339640165080373067 15163728 17 14331748578541337505 15196674 1 18411983576243417043 15219456 202 18410012109351317087 15536298 74 18201164251995156774 15788980 27 17168143429371340921 16945 1 18267308616532175895 17349148 13 18333731333742130254 17492 89 18410013195768092387 17862501 102 18409164415719003426 1813 80 17240767242661062366 18186145 218 18341900670781990556 18522853 276 18412547600292057785 19050596 39 18412548721088708905 200 152 18201991136837663967 20261772 1 18200595907420458238 20510252 161 18202006482223277193 20715895 44 18044649807438502821 21033648 29 18339343219710947584 21069387 34 16515691064906916841 21267235 1 18410865364470783842 21637258 2 15864056656122052498 22854114 111 18411423924925092807 23402539 116 18272925042407479645 23419403 2 16536446322713682201 23463225 33 18408326600611657973 23557571 272 18059585723238910591 23559900 14 18270116791247969890 26918003 58 18408882932263225345 2748010 2 18411147917658242335 2838139 119 14620213309573357018 296302 2 15554448496016988791 335352 9 18124036728110275951 34934 24 18341890750061774699 350125 39 18411703209980679128 351380 180 18413105065287509522 42 15 18333733528470366672 5104073 3 18411139159924378000 59755656 215 18410015407702110439 59755656 520 14117796929937920316 633830 44 17918281947629796124 69090 78 18342454867608185455 7364860 26 18129670677394540710 9709674 26 18270687458872565447 > 405.72 8.7 2.09 1.07 1.81 0.27 0.43 0.3 -2.36 -0.23 0.03 -0.04 -0.25 0.21 > 877.16 > 222 > 2 5 10 $$$$