131751565 -OEChem-03242301143D 69 74 0 1 0 0 0 0 0999 V2000 -2.9662 -0.9615 -0.2253 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3528 0.3197 1.1789 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0732 1.2502 0.0541 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3577 0.2560 -1.0736 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5187 0.8273 0.4464 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7701 -0.3747 -0.9184 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6026 -0.6436 0.0501 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7853 -0.7527 -1.2286 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7766 0.6718 -0.3878 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8380 1.1021 1.2919 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7388 1.3982 -0.2844 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3383 1.1897 1.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7549 0.2435 -0.1244 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2516 0.1174 -0.4241 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0091 2.7062 -0.4359 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8549 -1.6869 -0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8043 0.2362 -1.2397 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2394 2.7285 0.2726 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3194 -1.2541 0.2486 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2329 1.1049 0.2726 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2355 -2.0424 0.3695 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6976 -0.0443 -1.9048 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7725 -0.9407 -1.0946 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6600 0.5572 0.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9683 -1.3519 0.3710 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6909 -0.1647 1.2896 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6071 -1.6820 0.7721 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6798 -0.8799 0.8261 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3607 -1.9294 0.6017 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3969 0.8182 -2.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6789 0.9322 1.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0623 -0.6437 -1.9421 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2184 -1.3084 0.8302 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4657 -1.7806 -1.4176 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3990 -0.4822 -2.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7447 1.5330 -1.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6379 0.1442 1.7867 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5795 1.8593 2.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 1.5254 -1.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6560 2.2364 1.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8510 0.6490 1.8082 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6204 2.8766 -1.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0271 2.9842 -0.7252 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3012 3.4029 0.3499 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5022 -2.5155 -0.7353 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1977 -1.6614 0.7638 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3310 0.1803 -2.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3848 1.1664 -1.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3541 2.6979 1.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2091 2.9920 -0.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5525 3.5449 0.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8912 1.3349 1.2888 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2574 2.0616 -0.2643 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3223 -3.0087 0.8626 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7404 -0.3670 -1.9941 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6035 0.9048 -2.4448 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1071 -0.7938 -2.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7258 -0.6679 -1.5638 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3941 -1.8043 -1.6561 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2019 1.1585 1.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2024 0.6608 -0.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2348 -2.1365 0.5997 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3740 0.6666 1.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8457 -0.4435 2.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6990 -2.7032 1.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6170 -1.2759 1.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1387 -1.1830 0.4083 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4718 -2.2720 1.6359 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5395 -2.7857 -0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 13 1 0 0 0 0 2 13 1 0 0 0 0 2 26 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 10 1 0 0 0 0 3 15 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 30 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 31 1 0 0 0 0 6 9 1 0 0 0 0 6 16 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 36 1 0 0 0 0 10 12 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 13 1 0 0 0 0 11 18 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 17 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 14 22 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 21 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 23 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 21 2 0 0 0 0 19 27 1 0 0 0 0 20 24 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 25 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 28 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 25 26 1 0 0 0 0 25 29 1 0 0 0 0 25 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 28 2 0 0 0 0 27 65 1 0 0 0 0 28 66 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 M END > 131751565 > 0.8 > 1 6 7 3 4 2 8 5 9 > 15 1 -0.56 13 0.56 14 0.14 16 0.14 19 -0.14 2 -0.56 21 -0.29 24 0.14 26 0.28 27 -0.15 28 -0.29 54 0.15 65 0.15 66 0.15 7 0.28 > 2.6 > 8 1 1 acceptor 1 2 acceptor 5 1 5 7 11 13 rings 5 3 4 5 7 8 rings 6 14 19 20 24 27 28 rings 6 2 13 17 23 25 26 rings 6 3 4 6 9 10 12 rings 6 6 9 14 16 19 21 rings > 29 > 7 > 3 > 0 > 0 > 0 > 1 > 1 > 07DA5E8D00000001 > 107.699 > 41.207 > 10 15 17846780732229151576 10554248 39 9655305786791598345 106641 1 17704069633339674066 10675989 125 16399441551697583617 11445158 3 18337387244227776077 11646440 116 16845294951294554922 11963148 33 18409160030516436722 12035758 1 17632854239512463714 12107183 9 17617938032905092114 12107698 1 18411700997903658345 12166972 35 17894352206880819373 12236239 1 17894349964707313340 12516196 113 18412826897361789553 12596602 18 17846503612212402298 13073987 5 18340484478605041040 13533116 47 18261671485743463426 13685833 64 18409730681498024899 13782708 43 18412262809337142758 13862211 1 18409730672971400223 14251764 18 18131632313301249890 14849402 71 16987990742994930264 14933364 13 12319456605935446859 15196674 1 18341048506700683556 15788980 27 17894632530389289940 15927050 60 17622443166247659316 17349148 13 17989490744935242085 17492 89 18121495753214411514 17844677 252 18410577283718717048 17857418 61 18411978057448026263 1813 80 18410303505317970788 18335252 114 9367352504950506051 18608769 82 18338796835652141099 18681886 176 11819283282081988630 19319366 153 18333724724389673578 19377110 9 18343306946117025393 19841028 212 17677041339774795658 20028762 73 17560514101468370055 20511986 3 18189037755500726358 21033648 29 17346023494492267121 21130935 74 18271527502994480626 21267235 1 18341617001652153886 21521721 280 18131069394072028584 21623969 137 18409733958305357802 21637258 2 17749104482914996794 22149856 69 18129677321682431283 23522609 53 18125190270828556081 23559900 14 18262512719127785289 23569914 152 14278183669806979267 24771293 8 16414901055162107736 2838139 119 8358258137969056747 3178227 256 18201159939795237651 3383291 50 18333450962873631323 3411729 13 17344899931538568976 34797466 226 17561089133370002740 350125 39 18272932721978173713 3633792 109 17530955866043359215 4093350 32 15338836521781412656 4340502 62 18333731330101518138 439807 62 18186803600030196355 465052 167 18342459248590768222 5104073 3 18268990895419622592 542803 24 15913325788551266358 57724786 102 13613941358190127714 59682541 35 18271803571065619802 59755656 215 11242239749818732730 6086070 43 17060039442862592649 7226269 152 8286202764529200959 7495541 125 18342737433480170217 > 585.07 17.27 2.17 1.26 4.86 0.59 0.21 -7.82 -2.99 0.7 -0.28 0.03 -0.02 -0.14 > 1268.846 > 314.3 > 2 5 10 $$$$