3610074 -OEChem-05211305553D 43 46 0 0 0 0 0 0 0999 V2000 3.6764 2.4161 -0.0084 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1159 -2.0528 -0.0069 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9100 1.2516 0.0017 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2845 0.8736 0.0043 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4686 -0.9117 0.0057 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8266 -1.6383 0.0014 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4228 0.1845 0.0016 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3956 2.5993 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1250 2.3480 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0613 0.2917 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1221 0.6698 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8282 -0.6734 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5064 0.2543 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4410 1.2113 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1860 -1.2380 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7106 0.9981 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6180 -1.1567 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9546 0.3672 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4787 -3.0538 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0305 -1.0256 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8621 -1.7875 -0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8239 0.5919 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1919 1.2037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3508 -1.7234 -0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7382 3.1089 -0.9055 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7388 3.1131 0.9002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5775 2.7990 0.8911 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5776 2.7936 -0.8941 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6819 2.0853 0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7471 -1.8035 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8888 -3.2734 0.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3683 -3.6885 0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8871 -3.2746 -0.8912 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9038 -2.8735 -0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3169 0.1588 0.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9424 1.6776 0.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3053 0.1924 -0.8964 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9606 2.2746 0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7911 1.0058 -0.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7930 1.0023 0.8926 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9259 -1.4586 -0.8979 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2340 -2.8128 -0.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9261 -1.4629 0.8897 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 15 2 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 5 10 2 0 0 0 0 5 12 1 0 0 0 0 6 12 1 0 0 0 0 6 15 1 0 0 0 0 6 19 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 22 1 0 0 0 0 8 9 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 16 18 1 0 0 0 0 16 29 1 0 0 0 0 17 21 2 0 0 0 0 17 30 1 0 0 0 0 18 20 2 0 0 0 0 18 23 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 20 21 1 0 0 0 0 20 24 1 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 M END > 3610074 > 0.6 > 2 3 1 4 > 27 1 -0.57 10 0.27 11 -0.24 12 0.29 13 0.1 14 0.71 15 0.69 16 -0.15 17 -0.15 18 -0.14 19 0.3 2 -0.57 20 -0.14 21 -0.15 22 0.3 23 0.14 24 0.14 29 0.15 3 0.05 30 0.15 34 0.15 4 -0.55 5 -0.57 6 -0.42 7 -0.42 8 0.26 9 0.37 > 1.6 > 7 1 1 acceptor 1 2 acceptor 4 3 4 5 10 cation 5 3 4 8 9 10 rings 5 3 5 10 11 12 rings 6 13 16 17 18 20 21 rings 6 6 7 11 12 14 15 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 003715DA00000002 > 71.1763 > 35.952 > 10074138 170 14962751081576731929 10411042 1 18266741286603980846 10595046 47 18412263965078789305 10622 236 17915435381204638127 10835480 77 18409721877042551541 10906281 52 18261693535456460960 11578080 2 16700034188631351330 11963148 33 18335976575321265578 12107183 9 17765440842286906833 12236239 1 18060701680364709833 12516196 113 18272087210215392641 12596602 18 17203331147482550075 12788726 201 17489316243828851953 13073987 5 18412547635105606809 13167823 11 18412824690107431927 13402501 40 18408604777196410371 13544653 18 18335147487776330297 13685833 64 18335424591051457227 13862211 1 18409445899169681898 14341114 176 18411986836239684605 14790565 3 17760934339162319876 15183329 4 18409162191611668085 15196674 1 18410856573099749859 15352361 1 18410575076458383115 15788980 27 18186804686260977881 15927050 60 17622443161984450892 17492 89 18194962946491147366 17844677 252 18410581686550442085 17857418 61 18410572868502184803 1813 80 17458062668358032853 18681886 176 18410853309130586808 19141452 34 18411982460269299359 200 152 18272932730462236449 20028762 73 18342453716921700766 20645477 70 18410011031077441222 21033650 10 16299228995207770221 21197605 99 18268433614581230727 21267235 1 18411707590256243455 21279426 13 18336826390676784479 21421861 104 18042396937528666410 221490 88 18191030199588067475 23402539 116 18413384333109881437 23522609 53 18121532152355675052 23559900 14 18411412934336306857 239999 70 18272940418791547110 2871803 45 18334293145745593410 3004659 81 18259703380502305554 314194 84 18342737464051421295 335352 9 18410573951804848853 34934 24 18411696586697737143 350125 39 18411417311277174876 3545911 37 18410012148032545797 3680242 22 18188203213195709378 3886686 26 16965731886474204714 4073 2 18041565848477321555 4214541 1 18410855434975763841 46194498 28 17531523316964466173 465052 167 18273218582179654478 5104073 3 18412546518176668681 5283173 99 18187919518058626821 5486654 2 18410016576391806478 59755656 215 18408608050346449518 9709674 26 18262521528211217555 9981440 41 17184185588037866641 > 457.27 14.07 2.79 0.59 7.34 0.3 0 3.58 -0.02 -1.24 0 0.07 0 -0.01 > 1009.895 > 248.4 > 2 5 10 $$$$