25068278 -OEChem-04262419593D 60 64 0 1 0 0 0 0 0999 V2000 5.6865 0.9093 2.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4236 0.2819 0.0354 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9299 0.4792 -0.3752 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8986 -1.1409 -0.3451 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5543 -1.2513 0.1263 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7505 -0.6604 0.3109 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4963 -0.2166 -0.5496 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4691 1.4066 -0.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7816 -2.2386 0.2646 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2575 -2.0574 -0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0113 1.1663 -0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4703 1.8362 0.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2669 -0.5187 0.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2940 -2.5781 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0861 0.4623 -1.9176 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8194 -0.7617 -0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9863 2.0032 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7793 0.8398 0.5781 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5016 -0.3035 -2.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6989 -2.0865 0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0603 0.0088 0.1735 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9773 -0.3806 1.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3181 1.1279 -0.6185 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1520 0.3485 1.3341 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4929 1.8571 -0.4342 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4098 1.4673 0.5422 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3963 0.3366 1.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9298 -1.2737 -1.4306 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5295 -1.0335 1.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5842 -0.5748 1.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5510 1.5401 -1.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7670 2.3608 0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4535 -3.2240 -0.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6703 -2.2407 1.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8395 -2.8211 0.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4141 -2.2372 -1.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1321 1.2633 1.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6069 1.9690 -0.5296 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2232 1.9353 1.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9789 2.6730 -0.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7779 -1.3107 0.6573 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5226 -0.6625 -0.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9966 -3.2761 0.7909 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1778 -3.0580 -0.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6693 -0.4379 -2.3753 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1323 0.5118 -2.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5860 1.3217 -2.3762 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2293 2.1086 -1.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2838 2.9417 0.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8392 0.9401 0.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5137 -0.1377 -2.5355 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1602 0.4481 -2.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8451 -1.2797 -2.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4908 -2.7456 0.5395 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0635 1.7613 2.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8009 -1.2379 1.7941 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6429 1.4613 -1.3966 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8647 0.0474 2.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6956 2.7269 -1.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3244 2.0352 0.6858 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 55 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 2 27 1 0 0 0 0 3 6 1 0 0 0 0 3 12 1 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 28 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 29 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 6 30 1 0 0 0 0 7 11 1 0 0 0 0 7 16 1 0 0 0 0 7 19 1 0 0 0 0 8 11 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 17 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 18 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 20 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 56 1 0 0 0 0 23 25 2 0 0 0 0 23 57 1 0 0 0 0 24 26 2 0 0 0 0 24 58 1 0 0 0 0 25 26 1 0 0 0 0 25 59 1 0 0 0 0 26 60 1 0 0 0 0 M END > 25068278 > 0.6 > 1 2 > 19 1 -0.68 14 0.14 16 -0.17 18 0.28 20 -0.29 21 0.03 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 54 0.15 55 0.4 56 0.15 57 0.15 58 0.15 59 0.15 60 0.15 7 0.14 > 2.8 > 7 1 1 acceptor 1 1 donor 5 5 7 14 16 20 rings 6 2 3 4 6 9 10 rings 6 2 4 5 7 8 11 rings 6 21 22 23 24 25 26 rings 6 3 6 12 13 17 18 rings > 26 > 7 > 0 > 0 > 0 > 0 > 1 > 1 > 017E82F600000001 > 94.3642 > 35.618 > 10 15 18114465638367930033 10366900 7 12463573997519345670 10411042 1 17618222802228441038 10493431 412 18408605881255985547 10906281 52 18130802169158813964 11089746 13 17489582376702326312 11578080 2 17345456270803546466 11961588 58 14333120910359440812 12166972 35 11602542018028737454 12236239 1 17846777395203255167 12403259 415 18188209793470319133 12403814 3 17385717028270271583 12422481 6 17894906317516959276 12596602 18 17988928877113522355 12616971 3 17240483649537435486 12633257 1 16732982072021445178 12788726 201 17561090154865565481 13140716 1 18192715767687206616 13533116 47 18130791092886589486 13782708 43 12613025098292454560 13785724 45 17762900961579489698 14251764 18 18342739641773549901 14341114 176 18335143063775249700 14790565 3 17975703006525766876 15081414 286 18412551985227268356 15142383 8 17168136810985162653 15188451 53 16081663287456135819 15196674 1 18409730689850809878 15238133 3 18335991925549263940 15348495 7 18041002889997236689 15475509 35 16371561480607380282 15788980 27 16226039020109694942 15840311 113 18197788704823656661 1601671 61 18410575097674815260 17349148 13 12179846074053924789 1813 80 16225772912921621775 19784866 9 18408602569793742738 20511986 3 18131056139164818155 20715895 44 18411135805560427504 21033648 29 17822290125092586301 21033650 10 14333139542181376531 21150785 3 16343414077472859085 21236236 1 18341048618781718799 21267235 1 18263930952005297262 21279426 13 18194122919722954349 21421861 104 17968363564678326682 21452121 103 18409448055301416682 21637258 2 13984664784843875603 21792934 111 18263915549450415625 21859007 373 17460298972235805941 22122407 14 18059588979267441393 22149856 69 18265076690518509635 22182313 1 17823407210845569879 22224240 67 18335706031884499547 23559900 14 18271816726656020246 2838139 119 17275385387314621585 335352 9 18410293593087034102 34934 24 18343017800334128591 350125 39 18334298617734226420 3545911 37 18409732846298679054 3680242 22 18334006177874905450 4073 2 18041005084715170394 4093350 32 17489872601244915270 4340502 62 18409732845876588383 465052 167 11025801985255059576 5104073 3 18188766283719003066 5385378 56 18267032669901315307 5718773 13 9150632183827566080 59755656 215 18337957796990436310 7226269 152 18273497875139210753 7495541 125 12973605564370740468 9995097 60 18408604747083653247 > 529.2 14.68 2.33 1.25 5.32 0.72 -0.23 -7.47 5.33 -0.31 0.07 -0.18 -0.19 0.41 > 1148.42 > 287.8 > 2 5 10 $$$$