21002867 -OEChem-04252407453D 45 48 0 0 0 0 0 0 0999 V2000 -7.4847 -0.0695 0.5055 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1864 -2.6499 0.1074 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7132 -0.2903 0.0938 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8193 -0.1748 -0.7120 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4213 2.0746 -0.3777 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6816 2.6691 0.2089 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2563 -0.2119 1.4543 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5788 0.2610 -0.9579 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6830 -0.7491 1.4712 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9880 -0.3020 -0.8124 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3295 -0.2615 -0.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7697 -0.9245 -1.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5092 0.4303 0.7834 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5695 -0.2039 -0.5097 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3897 -0.8957 -1.4009 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1292 0.4592 0.5824 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8117 0.7862 -0.3959 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1101 0.3641 -0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0378 1.3729 0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4938 -0.9881 -0.1495 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8092 -1.3434 0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3476 0.9890 0.4592 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7370 -0.3534 0.4364 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3929 2.9495 -0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5523 -2.9380 0.4043 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2609 0.8353 1.7811 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6531 -0.7973 2.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2097 0.0299 -1.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6025 1.3527 -0.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7064 -1.8270 1.2701 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1318 -0.5861 2.4562 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6626 0.1933 -1.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0131 -1.3772 -1.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3909 -1.4799 -1.8979 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9118 0.9666 1.6379 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9665 -1.4184 -2.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5106 0.9957 1.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1422 -0.8695 -1.3802 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7871 -1.7819 -0.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0922 1.7454 0.7004 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7785 -0.5518 0.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1122 3.9954 -0.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2269 -2.4941 -0.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8110 -2.6477 1.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6752 -4.0241 0.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 21 1 0 0 0 0 2 25 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 4 14 1 0 0 0 0 4 17 1 0 0 0 0 4 38 1 0 0 0 0 5 17 2 0 0 0 0 5 24 1 0 0 0 0 6 19 1 0 0 0 0 6 24 2 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 12 2 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 12 34 1 0 0 0 0 13 16 2 0 0 0 0 13 35 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 22 1 0 0 0 0 20 21 2 0 0 0 0 20 39 1 0 0 0 0 21 23 1 0 0 0 0 22 23 2 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 M END > 21002867 > 0.8 > 1 19 28 27 17 9 11 10 26 20 12 18 13 22 6 29 8 4 25 7 3 2 24 14 15 23 16 5 21 > 33 1 -0.56 10 0.28 11 0.1 12 -0.15 13 -0.15 14 0.1 15 -0.15 16 -0.15 17 0.41 19 0.31 2 -0.36 20 -0.15 21 0.08 22 -0.15 23 -0.15 24 0.47 25 0.28 3 -0.84 34 0.15 35 0.15 36 0.15 37 0.15 38 0.4 39 0.15 4 -0.6 40 0.15 41 0.15 42 0.15 5 -0.62 6 -0.62 7 0.37 8 0.37 9 0.28 > 5.2 > 10 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 donor 3 4 5 17 cation 3 5 6 24 cation 6 1 3 7 8 9 10 rings 6 11 12 13 14 15 16 rings 6 18 19 20 21 22 23 rings 6 5 6 17 18 19 24 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 01407A7300000001 > 109.5466 > 50.919 > 10411042 1 18266457599987995186 10688039 33 18260266330614697444 11186622 174 18411975862550751295 11524674 6 17822292414263169915 11545043 162 17530685424880044037 11638347 137 18261399966711954555 117089 54 17906455420944087426 12107183 9 18272369745827823614 12166972 35 18273215296076427624 12236239 1 18059853986996166191 12616971 3 18131349730734686717 13167372 99 18201726128713377297 13533116 47 18411699894059750200 13673619 4 18040435447924592718 13685833 64 18261111846808854906 13782708 43 17748824120445962419 13785724 45 17985278369818900110 13911852 28 18265893545653336138 13914758 101 18337670824587565665 14170010 4 18410008853877129768 14251764 18 17917991689339132002 14341114 176 18407761447303175013 14347424 109 18343299258642653688 15183329 4 17989209252261885901 15348495 7 18115030839416646233 15419008 47 17749383759185528973 15475509 35 16951107527205335232 15475509 84 17846215502355693096 15483637 11 18119813766211233522 1577012 14 17846219986042475829 173720 79 17418376900339627165 17844677 252 18408889525312630061 20511986 3 17774142617389756109 20567600 75 17967812747806835221 20642791 105 17916589704851292745 21033648 29 17896300541490798853 21130935 74 18410578431149945955 21150785 3 10809349957933041091 21267235 1 18339927022558427950 21315759 40 17989201586562803863 21344244 78 18059846235044531824 21365058 113 17313394408917099764 21682296 61 18334860485472108887 21781055 127 16414940577150503858 2297311 6 16370725911910075679 23016692 55 15068340124795615399 2303208 19 17676211281873433331 23081809 10 17775002427578226261 23424782 7 11167930386612503253 23559900 14 18113620131475083689 23569917 315 17775290491019965783 3004659 81 17775293780568546876 3014965 18 18408881828351005253 345986 75 18199458888481213784 34797466 226 16225772934686601982 3680242 22 18131357426989176321 397830 11 17751085923691842625 4072396 5 17203611488424175660 4073 2 18115871974017116850 4144715 1 17604157029668786229 46194498 28 17385724716657364164 465052 167 18410859837322673142 5104073 3 17988077914963740251 54039377 194 18264490586576769406 59755656 215 17167858651981654563 70251023 43 18263362483245598458 8863177 126 18040724696418069514 > 482.83 19.52 2.32 1.11 17.19 0.33 -0.05 -7.84 -4.32 -6.19 -0.1 1.77 -0.2 -0.2 > 1054.96 > 259.4 > 2 5 10 $$$$