50898222 -OEChem-04182409023D 53 57 0 0 0 0 0 0 0999 V2000 -1.3677 -1.4840 -2.3023 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1449 -2.9974 -1.9163 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1678 -1.1235 -0.8137 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0967 2.4478 1.5498 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7659 0.2553 1.0193 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4716 -0.1428 -0.6357 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0641 -0.4508 -1.3537 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9173 1.5740 0.7942 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8185 2.1071 -0.1232 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1499 1.9786 2.5082 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1208 1.5504 1.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5973 1.1808 -0.8358 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5630 -0.5336 0.2809 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4344 -1.9522 0.4898 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5320 -2.7112 -0.2554 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5815 0.2415 1.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8388 2.4619 1.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4782 0.7558 0.5655 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9584 3.4888 -0.3407 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5107 1.6766 -1.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7602 -0.1557 1.3397 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0175 2.0647 0.4228 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2297 -2.5661 1.4574 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8789 3.9565 -1.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7012 0.3437 -0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6558 3.0492 -1.9851 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4250 -4.0839 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6642 -2.0884 -1.3017 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1228 -3.9390 1.6796 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2205 -4.6980 0.9344 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8661 -0.9760 -0.4948 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7163 1.2666 -0.3149 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0553 -1.3194 -1.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8677 0.8230 -0.9455 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5686 1.1808 3.1342 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0953 2.7943 3.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9098 3.3608 1.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0343 -0.4779 2.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4936 3.4854 0.9335 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3829 4.2333 0.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1307 0.9873 -2.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0949 -1.1766 1.5021 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5281 2.8007 -0.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9382 -1.9896 2.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9924 5.0229 -1.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3772 3.4060 -2.7145 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7300 -4.6969 -0.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7420 -4.4171 2.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1375 -5.7669 1.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1044 -1.7389 -0.3757 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6654 2.3029 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2309 -2.3341 -1.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6922 1.5014 -1.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 28 1 0 0 0 0 3 28 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 37 1 0 0 0 0 5 8 2 0 0 0 0 5 13 1 0 0 0 0 6 12 1 0 0 0 0 6 13 2 0 0 0 0 7 33 2 0 0 0 0 7 34 1 0 0 0 0 8 9 1 0 0 0 0 9 12 1 0 0 0 0 9 19 2 0 0 0 0 10 11 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 20 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 23 2 0 0 0 0 15 27 2 0 0 0 0 15 28 1 0 0 0 0 16 21 1 0 0 0 0 16 38 1 0 0 0 0 17 22 2 0 0 0 0 17 39 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 18 25 1 0 0 0 0 19 24 1 0 0 0 0 19 40 1 0 0 0 0 20 26 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 29 1 0 0 0 0 23 44 1 0 0 0 0 24 26 2 0 0 0 0 24 45 1 0 0 0 0 25 31 2 0 0 0 0 25 32 1 0 0 0 0 26 46 1 0 0 0 0 27 30 1 0 0 0 0 27 47 1 0 0 0 0 29 30 2 0 0 0 0 29 48 1 0 0 0 0 30 49 1 0 0 0 0 31 33 1 0 0 0 0 31 50 1 0 0 0 0 32 34 2 0 0 0 0 32 51 1 0 0 0 0 33 52 1 0 0 0 0 34 53 1 0 0 0 0 M END > 50898222 > 0.8 > 1 55 5 64 62 31 35 42 43 19 28 46 69 9 57 25 23 60 8 71 52 65 70 39 12 6 7 47 48 30 63 44 20 36 72 58 17 11 61 29 34 51 67 16 50 37 4 24 10 73 14 49 2 45 32 41 3 56 26 38 53 40 21 13 68 22 27 33 18 15 59 54 66 > 47 1 -0.34 10 0.51 11 -0.14 12 0.31 13 0.62 15 -0.14 16 -0.15 17 -0.15 19 -0.15 2 -0.34 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 26 -0.15 27 -0.15 28 1.16 29 -0.15 3 -0.34 30 -0.15 31 -0.15 32 -0.15 33 0.16 34 0.16 37 0.4 38 0.15 39 0.15 4 -0.87 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.62 7 -0.62 8 0.41 > 6 > 9 1 4 donor 1 7 acceptor 3 4 5 8 cation 3 5 6 13 cation 6 11 16 17 18 21 22 rings 6 14 15 23 27 29 30 rings 6 5 6 8 9 12 13 rings 6 7 25 31 32 33 34 rings 6 9 12 19 20 24 26 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0308A52E00000001 > 115.9075 > 45.845 > 10010297 198 16031566538838148650 10290309 65 18340498776715570246 105312 117 18262237716102339636 10675989 125 17547009633019957200 107951 10 18334009454729366387 11399939 17 16610005260957049867 11607047 141 16671366759579663547 11621639 254 17244733348448289908 11991303 11 18333731295314330119 12788726 201 17896306077946100379 13257819 37 18261946367739542237 133893 2 17550654523257044649 13690498 29 18263371450393396874 13785724 45 17686626049581506235 13941206 138 18263641762602386251 14068700 675 15359696511336932841 14251757 5 18412827993090107520 15163728 17 18044933468368612805 16067689 391 16554004471881289774 16067689 68 12102739450651616884 19958102 18 18269276760306583604 20775438 99 16480446309936460533 21133410 230 18263385654304347715 22393880 68 18334290994378792512 22849339 104 18408316705223331465 23366157 5 17470425354606530153 23559900 14 18131625717070968624 24771750 20 17617645572109706221 3298306 158 18198605667210236405 3383291 50 17917981780902860719 340366 18 18334016090333104252 3737641 26 17838061759913984946 4015057 19 17060041679907571064 4058900 60 18049162168398106673 4394409 98 17829321385666733010 4409770 3 18413394249757117507 44802255 64 18114468855493418796 484985 159 18129961042942894755 508706 21 18340481261500690462 513202 73 18190471638796239707 5265222 85 18410009905754461413 6009941 240 18409730647813493966 6376802 90 18338784706807305616 6898599 12 18259989279591204716 70634741 139 18270130119022210232 > 657.96 12.56 5.61 2.09 25.27 3.95 -0.21 -4.18 6.91 -9.42 -0.03 -0.52 -0.33 3.42 > 1479.724 > 346.7 > 2 5 10 $$$$