68570 -OEChem-05062409253D 44 47 0 1 0 0 0 0 0999 V2000 4.4031 0.7948 -1.3436 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8416 0.0332 0.2703 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6786 0.6466 0.4091 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0486 -0.6053 -0.2378 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5622 -0.7443 0.0984 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1982 0.4964 -0.4590 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1583 0.4476 0.0157 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9656 1.8783 -0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9985 -1.7308 0.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4408 1.8167 0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3903 -1.0700 0.1685 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0578 -2.0128 -0.4915 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5949 0.6792 1.9569 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7019 0.3754 -0.2273 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4935 -2.1654 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3010 -0.8917 -0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5380 1.5053 -0.2688 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6924 -0.9904 0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9196 1.3922 -0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4968 0.1451 0.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1085 -0.5181 -1.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4373 -0.7927 1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0789 0.4950 -1.5536 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8493 1.0304 0.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1521 1.9574 -1.2462 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3629 2.7965 0.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9633 -2.5623 -0.5546 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7574 -2.1343 1.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2021 1.9649 1.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0093 2.6734 -0.4839 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8813 -1.2899 1.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0202 -1.4739 -0.6316 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5104 -2.9044 -0.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0424 -1.9643 -1.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1031 1.5711 2.3424 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5675 0.7113 2.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0738 -0.1868 2.4241 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4781 -2.5076 1.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9865 -2.9444 -0.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9660 0.1518 -1.9251 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1333 2.4980 -0.4414 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1431 -1.9688 0.2789 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5382 2.2851 -0.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0673 -0.9045 0.3959 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 40 1 0 0 0 0 2 20 1 0 0 0 0 2 44 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 21 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 22 1 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 6 23 1 0 0 0 0 7 11 1 0 0 0 0 7 24 1 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 15 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 17 41 1 0 0 0 0 18 20 2 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 19 43 1 0 0 0 0 M END > 68570 > 0.6 > 1 > 16 1 -0.68 14 -0.14 15 0.14 16 -0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 0.08 40 0.4 41 0.15 42 0.15 43 0.15 44 0.45 6 0.14 7 0.28 > 1.4 > 7 1 1 acceptor 1 1 donor 1 2 donor 5 3 4 7 9 11 rings 6 14 16 17 18 19 20 rings 6 3 4 5 6 8 10 rings 6 5 6 12 14 15 16 rings > 20 > 5 > 0 > 0 > 0 > 0 > 1 > 9 > 00010BDA00000001 > 69.3428 > 35.618 > 10616163 171 18338519771284947038 10759866 29 18187370921990890310 10967382 1 18411135814155435478 11132069 177 18411128147955219289 11578080 2 17057794389455871787 12011746 2 18412266124977815126 12236239 1 17530965782521491253 12251169 10 18408601478724284839 12403259 415 18342449331748996329 12403814 3 17603581924282216789 12553582 1 18335972142856149292 12592029 89 18408605829616262163 12596602 18 16805328820511442865 12788726 201 17988655047010098944 128620 24 12612750224458463704 13140716 1 18194112138885451944 13221675 6 18334572460169111874 13583140 156 14045732764024906022 13675066 3 18273209824319078137 13862211 1 18411131425078913991 14004511 7 18131353011973597537 14178342 30 18052515945330118186 14341114 176 18408611353007066275 14790565 3 18409457959433100597 14866123 147 17047963252417928882 15196674 1 18410011009465155879 15295992 7 17774716562591187955 15536298 74 18343017796017945186 1601671 61 18408888429784642340 16945 1 18266729367362579950 17349148 13 18343577452232584525 17804303 29 18412265072906142549 1813 80 17167581570550668452 18186145 218 17704348883507215257 19591789 44 18266176128103673391 200 152 18059849567912636029 20028762 73 18130219458742002591 20261772 1 18412545439987025619 20510252 161 18271243829062774425 21033648 29 18271511036290094265 21267235 1 18337679624527194686 21279426 13 18125161524226373838 212847 35 18412826871760693450 22854114 59 18341894087061323305 22892500 29 17131823305216516480 23402539 116 18271799130037715485 23463225 33 18408884027216024692 23558518 356 17756421921850429074 23559900 14 18342737425333080802 2748010 2 18339071575766112638 3004659 81 18261396603478150918 335352 9 18410854321993581279 34934 24 18339639044658144766 350125 39 18410015416777367477 351380 180 18411134736635576307 3545911 37 18412265042624911722 4214541 1 18409448051275507149 465052 167 18113343020132333363 474 4 16661500665374500076 495365 180 17275091865007224026 5104073 3 18410009935728633491 537710 114 18410859849890907916 59755656 215 18338515236558585757 69090 78 18343295985788033031 7832392 63 18270112547471972486 9709674 26 18411704313365398047 9999458 23 18113057146950881966 > 399.85 9.48 2.08 0.92 4.82 0.33 0.25 -0.57 0.29 -0.1 -0.12 -0.8 -0.19 0.05 > 871.523 > 217 > 2 5 10 $$$$