11778080 -OEChem-05052422563D 47 49 0 0 0 0 0 0 0999 V2000 4.0309 0.0476 -1.0015 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3891 -0.5599 -0.1241 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7240 0.7258 0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8596 1.5238 -1.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4812 1.5084 1.1963 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3022 1.8812 -1.6118 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9203 1.8799 0.8273 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9909 2.6434 -0.4879 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7030 -1.3287 -1.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4532 -1.3166 1.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7366 0.4845 0.5157 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4150 -2.6559 -1.4381 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1899 -2.6434 0.9434 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5519 -3.4777 -0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7315 0.3738 -0.4506 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0497 0.3798 1.8673 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0531 0.1561 -0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3711 0.1621 2.2567 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3729 0.0504 1.2926 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6346 0.1654 -2.3671 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3909 1.0756 -2.1216 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3142 2.4721 -1.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9423 2.4536 1.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5147 1.0430 2.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8695 0.9742 -1.8514 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3022 2.4989 -2.5176 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3506 2.4974 1.6246 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5389 0.9769 0.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5156 3.6246 -0.3666 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0379 2.8281 -0.7532 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3216 -1.6037 -0.9052 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6860 -0.8274 -2.1412 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0214 -0.8071 1.9147 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4690 -1.5773 1.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8618 -3.2323 -2.1887 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4113 -2.4612 -1.8557 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2405 -2.4479 0.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1864 -3.2104 1.8814 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1546 -4.3723 -0.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5613 -3.8194 0.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4642 0.4592 -1.4934 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3206 0.4440 2.6651 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6207 0.0764 3.3104 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4005 -0.1198 1.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2271 1.1586 -2.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9524 -0.6399 -2.6604 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5382 0.0529 -2.9753 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 20 1 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 4 6 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 12 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 13 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 17 1 0 0 0 0 15 41 1 0 0 0 0 16 18 2 0 0 0 0 16 42 1 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 M END > 11778080 > 0.8 > 1 9 3 8 5 7 6 2 10 4 > 16 1 -0.36 10 0.27 11 -0.14 15 -0.15 16 -0.15 17 0.08 18 -0.15 19 -0.15 2 -0.81 20 0.28 3 0.41 41 0.15 42 0.15 43 0.15 44 0.15 9 0.27 > 5.4 > 5 1 1 acceptor 1 2 cation 6 11 15 16 17 18 19 rings 6 2 9 10 12 13 14 rings 6 3 4 5 6 7 8 rings > 20 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00B3B82000000001 > 64.082 > 25.373 > 10764073 3 16338692718418749683 11322862 65 18272377451215112199 11578080 2 17916033549409390016 12202030 40 17845938549615027662 12553582 1 17973724967363071762 12714826 92 18200610197135211798 12716301 132 18343021086058028114 12788726 201 18187362185832393875 133893 2 17472415448666219841 13538477 17 17968087638123998736 13681431 1 17400348439975401039 14181834 199 16899290614667803581 15163728 17 17756165392002089125 15309172 13 18264480681458628857 15852999 172 18197194989259377878 15906896 17 18260816095234121971 16752209 62 18335969935485480643 16945 1 18409441518619401841 17357779 13 17986659579471185071 17980427 23 8350175477738102063 1813 80 17978797040334986063 18186145 218 17702652242524178321 20361792 2 17904471153771980915 20600515 1 17759212460839363179 20645476 183 18334573486713677420 20711985 344 18336817710242209639 21285901 2 17628890594836885239 21330990 113 17985577565614116515 21524375 3 18194103128350091257 21731516 1 18120086449230821458 21756936 100 16807041860118161220 22112679 90 17967807280123732040 22907989 373 18410018770677009589 22956985 138 17684645429723708603 23419403 2 17187341856276346995 23557571 272 18271232945879435904 23598288 3 17894914018261419683 23598291 2 17603584097783529386 25 1 17630329627592261929 2748010 2 17703783777817905808 3729539 64 17473011418312973846 458136 41 18051422760246886025 484985 159 17055039911566586926 576247 118 17977381960242966115 5845 1 11603119201429553943 598444 67 17631193955400785086 6049 1 17845939649168795216 633830 44 17488454175025868249 68419 9 17895459406309916808 7615 1 17458895029247223832 81228 2 18267285703224504139 84936 31 17403706992816034853 88987 49 18336815451400570512 90525 40 17895749599896113018 9981440 41 15981114047826894472 > 400.74 5.5 3.16 2.11 5.18 2.41 0.13 -1.66 0.95 -4.63 0.55 1.37 -0.16 0.26 > 842.355 > 224.4 > 2 5 10 $$$$