17967774 -OEChem-04242416053D 46 49 0 0 0 0 0 0 0999 V2000 3.9673 -1.6311 1.0787 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4365 0.3314 -0.2122 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4366 0.3307 -0.0422 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4562 -0.7519 -0.4606 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3930 1.4055 0.6110 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3815 2.4798 1.2651 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6772 1.5800 -0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6911 -0.9175 -0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3484 1.4534 0.4705 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2829 -0.7917 -0.6441 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8265 0.3318 -0.2935 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8265 0.3299 0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5759 -0.6509 0.3533 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4690 1.3262 -1.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7986 -0.7592 -0.3839 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5058 0.3093 0.1911 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9677 -0.6390 0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7373 1.3658 0.6718 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8608 1.3380 -1.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6101 0.3553 -0.4752 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5336 -1.8351 -0.8762 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9094 0.2907 0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9296 -1.8610 -0.8054 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6185 -0.7971 -0.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8133 -2.5931 1.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4889 1.8340 -1.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2380 2.4064 0.1744 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6037 -1.1679 1.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1816 -1.7450 -0.5835 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5298 1.3031 1.5418 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1830 2.4054 0.3532 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3364 -0.6408 -1.7294 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2306 -1.7440 -0.4655 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9164 2.0969 -1.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6157 -1.3680 0.7366 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3613 2.1097 -1.6995 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6939 0.3649 -0.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0181 -2.6803 -1.3283 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4795 1.0997 0.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4754 -2.7144 -1.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7025 -0.8164 -0.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2653 2.7879 0.8797 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7679 3.2042 1.6201 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1625 -3.2949 2.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4629 -2.1318 2.4567 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3747 -3.1781 0.9686 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 25 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 4 12 2 0 0 0 0 4 15 1 0 0 0 0 5 12 1 0 0 0 0 5 18 2 0 0 0 0 6 18 1 0 0 0 0 6 42 1 0 0 0 0 6 43 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 13 17 2 0 0 0 0 14 19 1 0 0 0 0 14 34 1 0 0 0 0 15 16 1 0 0 0 0 15 21 2 0 0 0 0 16 18 1 0 0 0 0 16 22 2 0 0 0 0 17 20 1 0 0 0 0 17 35 1 0 0 0 0 19 20 2 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 21 23 1 0 0 0 0 21 38 1 0 0 0 0 22 24 1 0 0 0 0 22 39 1 0 0 0 0 23 24 2 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 M END > 17967774 > 0.8 > 1 7 30 21 22 23 6 17 31 18 16 15 8 20 29 32 11 5 28 4 12 13 24 33 19 10 27 34 9 26 2 3 25 14 > 34 1 -0.36 10 0.37 11 0.1 12 0.72 13 0.08 14 -0.15 15 0.31 17 -0.15 18 0.41 19 -0.15 2 -0.84 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.28 3 -0.84 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.4 43 0.4 5 -0.62 6 -0.9 7 0.37 8 0.37 9 0.37 > 4.2 > 8 1 1 acceptor 1 2 cation 1 6 donor 4 3 4 5 12 cation 6 11 13 14 17 19 20 rings 6 15 16 21 22 23 24 rings 6 2 3 7 8 9 10 rings 6 4 5 12 15 16 18 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 01122A9E00000001 > 115.9941 > 40.629 > 10 15 17203600519726489634 10299344 5 18410014342328272031 10411042 1 17914330437202283055 10595046 47 18408605868255000140 10912923 1 18409450262961917384 11059845 2 17337586753241940480 11315181 36 18342461465321504433 11524674 6 15554450725748614303 11719270 70 18202280277667087599 11963148 33 18131063865870033430 12107183 9 17686899423832515760 12166972 35 18409732901717295596 12236239 1 18411420605289984316 12516196 113 17775005704179596976 12596602 18 18131068234425649016 13288520 33 18202566207320767141 13533116 47 18259980462234017858 14251764 18 18411139147023592436 14347332 77 18409160005062286613 14856354 85 18201162147957125855 15183329 4 18413108368454905199 15250474 111 18409439289310680066 15348495 7 14045733872015633686 15419008 47 15913330182556051344 1577012 14 18410577258075059137 15927050 60 17339271642836979332 17492 89 18118678813055967594 17844677 252 17917434258445573504 17857418 61 18409727361340631443 18681886 176 18131067190184268576 18927931 339 17846498162821699247 19377110 9 18412269415186644515 20511986 3 18336535084256286468 21033648 29 16226318317569940909 21065198 48 18409449159039219146 21150785 3 18339083786912328476 21236236 1 18343867710501941317 21267235 1 18200317744812845367 21344244 78 18262781992724952896 220451 1 18410014338112367475 22061861 79 16660641834533200098 2297311 6 17489597774587389153 2303208 19 16056885731987513588 23035841 295 18273498991909380455 23081809 10 18335143081108294568 23402539 116 18342173384637353661 23522609 53 18194711265417998857 23559900 14 18128528452871010961 23569914 152 15798711446832592255 3004659 81 18343304794613002292 32027 91 17483974674238268303 335352 9 18273494581880197037 34797466 226 16845298280321710428 350125 39 18343584057977038937 3633792 109 17749098981626380087 397830 11 15194704861424703982 4015057 19 17749679578936263121 4073 2 17895480352802278498 4098825 35 17749661905794121717 4214541 1 18344148081725012321 4325135 7 18411420617721186415 4340502 62 16877661279940723658 439807 62 18262518221434968355 5104073 3 18059576949116220955 531348 171 18041831802117113069 559249 180 18413386523838575399 59755656 215 17203618085420258647 59755656 520 17676767660865021715 67856867 119 18340769355169943989 > 483.71 18.64 2.14 1.07 0.15 0.31 0.16 3.57 -1.34 -0.01 0.6 -0.52 0.17 -3.41 > 1061.232 > 259.6 > 2 5 10 $$$$