46907748 -OEChem-04242418563D 40 43 0 0 0 0 0 0 0999 V2000 0.0273 0.3911 -1.0423 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.3162 -1.6629 1.6863 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7735 -2.3100 0.0598 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4387 -0.5719 -0.0558 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5352 1.1474 -0.7693 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9393 1.8246 0.8795 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5841 -2.1042 -0.1822 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9349 -0.3536 -0.2752 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7462 -0.9622 -1.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4859 0.7826 0.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9372 0.1242 -1.7384 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6536 1.8240 -0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6185 -1.4226 0.5199 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2534 1.1949 -0.2308 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1037 0.9219 0.1827 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 1.6667 1.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4993 0.5688 0.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8750 -0.7766 0.1251 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2228 -1.0654 0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4710 1.5828 0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1737 -0.0729 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8294 1.2632 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1776 -1.9896 -0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6445 0.0607 -1.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0973 -1.5073 -0.3313 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1002 -1.6950 -1.7647 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3598 1.2666 1.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8830 0.3863 1.4798 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1183 -0.3332 -2.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5693 0.6009 -2.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2748 2.3211 -0.8577 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3137 2.6072 0.5848 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1115 -2.8547 0.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8055 -1.8936 -1.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8451 2.1238 1.9957 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1467 -1.5793 0.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1794 2.6310 0.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5817 2.0419 -0.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6824 -2.4151 0.8587 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5938 -2.4485 -0.9204 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 13 2 0 0 0 0 3 19 1 0 0 0 0 3 23 1 0 0 0 0 4 21 1 0 0 0 0 4 23 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 6 14 2 0 0 0 0 6 16 1 0 0 0 0 7 13 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 24 1 0 0 0 0 9 11 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 12 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 35 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 M END > 46907748 > 0.8 > 5 21 38 52 22 6 34 58 33 48 64 41 25 24 60 47 13 3 39 2 14 62 18 31 32 57 27 16 36 53 37 54 61 42 40 12 44 50 35 10 20 49 28 19 17 46 59 26 63 51 15 8 56 43 30 23 55 45 29 7 1 4 9 11 > 27 1 -0.08 11 0.37 12 0.37 13 0.57 14 0.46 15 -0.01 16 0.08 17 0.05 18 -0.15 19 0.08 2 -0.57 20 -0.15 21 0.08 22 -0.15 23 0.56 3 -0.36 33 0.37 34 0.37 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.36 5 -0.82 6 -0.57 7 -0.8 8 0.06 > 4.8 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 3 5 6 14 cation 5 1 6 14 15 16 rings 5 3 4 19 21 23 rings 6 17 18 19 20 21 22 rings 6 5 8 9 10 11 12 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02CBC16400000005 > 59.1925 > 45.827 > 10554248 39 11386360444559659832 11045515 52 18261671476600361868 11089746 13 10231761071685860900 117890 112 10375870779509865708 11796584 16 18265329512761001116 12166972 35 18259990375140122708 12236239 1 18272651208647483012 12596602 18 17989208157039808379 12616971 3 17489863864748782628 12633257 1 17131555054618163869 12760667 363 18412824703430164215 13073987 5 18343863324982013016 13103583 49 17560808774947586803 13167823 11 18411696556733173404 13288520 33 18335138692110641085 13402501 40 18334016124803534483 13533116 47 18412826915164241896 13673619 4 18335422387437822117 13782708 43 17894628111522330098 13911987 19 13045946789580384505 13955234 65 18057315309227453816 14123256 34 18272094855768993078 14211702 104 18342184310786747790 14251764 18 17275100682369224325 14251764 30 18410291445397481931 14341114 176 18412825815098713356 14461889 52 18335415833634142832 14528608 73 11386374729341343180 14950920 106 17488470852900499371 15238133 3 13901914448404232931 15510800 12 17605282981310643555 15537594 2 18131066077935269990 17492 89 18199188378593335198 17627616 140 17531515513088790523 17780758 139 17846780681211887625 17844677 252 18411422803923525420 1813 80 18340780298635870981 18222031 100 16660360394132440940 18335252 98 18334861670840878080 19377110 9 17918273169259981952 193927 3 18343025454282192382 19958102 18 17095241410435404594 200 152 18342172233486157656 20028762 73 18342738490533436966 20281389 69 11024112044715643107 20398071 356 18341899524443142462 20567600 247 18407755932728957378 20621476 21 17677062351371589571 21150785 3 17240208746556916086 21267235 1 18273218574069481742 21623969 137 18272655644800138910 22393880 68 17822561716547545736 22950370 63 18342458153321580913 23522609 53 18126879133357489617 23559900 14 18335693944807856961 25122255 55 18187655707897152731 2916195 48 11240000062092488013 3004659 81 18335135371979407016 314194 84 18272926150245258926 329604 57 18410577296745413624 33382 64 18410576192859639050 34797466 226 17095807714742264652 351380 3 18343861117241819430 4073 2 18186806880546089944 439807 62 18408322185744201179 46194498 28 17603863459747490932 465052 167 18273216387630428406 474113 269 18059564855011334471 5104073 3 18059852844450775376 5385378 56 14835861564030860967 54039377 194 18343305838817790686 5718773 13 18114737115505093538 59682541 35 18271794736882284138 636775 8 18342749481834432182 6431902 208 18410293618730496803 7495541 125 18131067156051637088 7970288 3 18265331884311500899 8863177 126 18341049739156162419 999808 66 18261402160960311851 > 444.63 16.9 2.23 1.09 1.2 0.51 0.07 11.2 -1.57 -0.04 -0.39 -1.36 0.03 0.46 > 962.722 > 247.2 > 2 5 10 $$$$