8433 -OEChem-03282413373D 29 30 0 0 0 0 0 0 0999 V2000 1.3407 -2.0320 0.8035 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1830 -2.0678 -0.2531 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0022 -0.0671 0.3917 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3015 -0.8513 0.4663 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2652 -0.8543 0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5774 -0.1484 0.1483 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5474 -0.1711 -0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6712 1.2004 0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6244 1.1934 0.2407 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6141 -0.8745 -0.3934 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7007 -0.8802 -0.3748 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8649 1.8577 0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8544 1.8487 0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8080 -0.2172 -0.6905 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9306 -0.2249 -0.4322 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9334 1.1490 -0.4382 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0076 1.1397 -0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1148 0.7084 -0.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1470 0.3842 1.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8616 1.7711 0.8515 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7551 1.7867 0.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5282 -1.9369 -0.5996 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6679 -1.9438 -0.5963 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9642 2.9206 0.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9150 2.9112 0.4005 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6397 -0.7687 -1.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8287 -0.7767 -0.6941 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8632 1.6607 -0.6689 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9652 1.6499 -0.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 20 1 0 0 0 0 9 13 1 0 0 0 0 9 21 1 0 0 0 0 10 14 2 0 0 0 0 10 22 1 0 0 0 0 11 15 2 0 0 0 0 11 23 1 0 0 0 0 12 16 2 0 0 0 0 12 24 1 0 0 0 0 13 17 2 0 0 0 0 13 25 1 0 0 0 0 14 16 1 0 0 0 0 14 26 1 0 0 0 0 15 17 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 M END > 8433 > 0.6 > 1 48 6 12 56 9 20 7 61 40 14 60 47 18 63 46 41 15 49 3 39 27 65 5 22 31 62 34 64 50 24 52 33 35 44 17 23 66 26 32 30 21 43 13 10 37 36 53 45 42 57 4 28 59 67 29 25 8 16 2 11 19 51 58 54 38 55 > 27 1 -0.57 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 2 -0.57 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 0.12 4 0.42 5 0.42 6 0.09 7 0.09 8 -0.15 9 -0.15 > 4 > 5 1 1 acceptor 1 2 acceptor 1 3 anion 6 6 8 10 12 14 16 rings 6 7 9 11 13 15 17 rings > 17 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 000020F100000001 > 48.3869 > 25.377 > 10465860 250 12323961288221539535 10498660 4 18336259063930674901 12107183 9 17618503186182011073 12596602 18 13695875826304173676 12670546 177 17917710223057870911 12730499 353 18334867112095333778 12916748 109 18410298024991889435 13081056 2 18411419513946453829 14123255 52 18408884040101173402 1420 369 9727633912176636564 14251764 18 18186514420066227384 14252887 29 8358266960016349432 14528608 73 18410288121024210277 15183329 4 18342185419294031102 15196674 1 18411418410134635961 15239154 128 18409448072528797525 17834072 32 18194119621331054133 17834072 33 18343299279742813751 17834072 8 18343310249685321844 17959699 21 18411700997703100688 18186145 218 18333725823641902924 193927 3 11455883711139550053 19862831 5 18131635581987627234 200 152 15195571190629594323 20300324 65 18202562895668912205 20645477 56 18410293648356956680 20645477 70 17704082763677177566 212847 35 18260547818987200416 21652331 79 18335137575002627061 221357 26 18202282502459944993 22289505 5 18343301436201868900 22646028 28 10159695798124971465 22854114 59 17676486146499784437 23402539 116 18273491273483897613 23402655 69 18341897420087878836 23557571 272 18269844275256625295 23559900 14 18131067160625854336 245318 6 16954239120541371572 2916195 48 18269829969063434360 3004659 81 18340209592704410862 34797466 226 17561090253644550932 351380 180 18342457049546498012 351380 3 11312060941421980716 3545911 37 18334297561161689323 4028521 119 18409164415655894549 4214541 1 18413671313765329421 474 4 17894633694478570300 495365 180 17489016159090877376 4990 188 18131355193716848182 5104073 3 18335420162085380107 5281201 14 18202008702863670412 5374978 207 10809341148448721254 542803 24 17676489440750327869 59755656 520 17458061590638044930 633830 44 18334573577314406630 76465 3 11815632835085609596 77779 3 18413108359527366903 > 338.11 11.93 1.91 0.75 0.8 0.05 0 4.35 2.4 -0.02 -0.15 -0.2 -0.06 -0.22 > 727.403 > 184.9 > 2 5 10 $$$$