70337016 -OEChem-05102422413D 57 59 0 1 0 0 0 0 0999 V2000 -6.4075 2.3034 1.1465 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.9614 1.6408 -0.8489 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.3749 3.1039 -0.5845 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6162 -0.9134 0.4133 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4325 -3.5043 0.0576 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7621 1.2391 0.5780 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7440 -1.9717 0.4772 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2785 -0.7663 -2.1666 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8572 -1.6323 -0.3586 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 2.2669 0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7623 -2.0354 -1.3541 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2576 -1.3180 1.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3352 -2.9295 0.5551 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6518 -0.4388 -0.8856 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9253 -3.2029 -0.8305 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4108 -2.4766 1.5467 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1127 3.6983 0.6645 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8518 2.7773 -1.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5367 4.1829 -0.6825 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7635 -0.0778 0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8025 1.6678 1.5081 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0539 -2.3489 0.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0418 -1.2421 0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2012 -1.3925 -0.6057 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8096 -0.0519 0.8446 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1281 -0.3527 -0.6777 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7365 0.9880 0.7727 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8957 0.8375 0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8871 1.9491 -0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5328 -2.4918 -0.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7384 1.9774 0.5292 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1924 -2.3500 -2.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1073 -1.1804 -1.5639 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6438 -0.4105 0.9618 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0463 -1.1166 1.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0930 -3.8677 0.9301 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9534 0.3782 -1.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5639 -4.0939 -0.7741 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1304 -3.4311 -1.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9516 -2.1857 2.4993 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0744 -3.3243 1.7608 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1692 3.9714 0.7494 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5862 4.0628 1.5513 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1141 2.3994 -1.9477 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8501 2.6974 -1.6823 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4657 4.4135 -0.6472 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0657 5.0117 -1.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4929 -0.9893 0.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8423 0.0247 -2.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5665 -0.8862 -2.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5227 2.2959 0.9768 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3461 0.8059 1.9063 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3580 2.1964 2.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3977 -2.3104 -1.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9360 0.0949 1.4728 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0241 -0.4895 -1.2768 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5506 1.9094 1.3183 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 29 1 0 0 0 0 3 29 1 0 0 0 0 4 20 2 0 0 0 0 5 22 2 0 0 0 0 6 10 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 13 1 0 0 0 0 7 22 1 0 0 0 0 7 48 1 0 0 0 0 8 14 1 0 0 0 0 8 49 1 0 0 0 0 8 50 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 30 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 10 31 1 0 0 0 0 11 15 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 16 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 36 1 0 0 0 0 14 20 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 19 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 19 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 54 1 0 0 0 0 25 27 2 0 0 0 0 25 55 1 0 0 0 0 26 28 2 0 0 0 0 26 56 1 0 0 0 0 27 28 1 0 0 0 0 27 57 1 0 0 0 0 28 29 1 0 0 0 0 M END > 70337016 > 1 > 1 19 76 123 126 9 64 112 29 119 98 33 43 48 58 50 38 116 17 106 91 131 41 77 90 39 102 10 124 44 7 96 47 55 6 105 32 121 60 70 88 139 14 24 95 46 133 31 37 20 22 59 78 74 51 138 80 117 45 89 40 25 125 87 63 85 81 110 104 8 127 94 129 109 101 56 61 83 2 118 137 100 113 4 69 136 92 128 99 16 86 97 27 79 72 36 73 35 3 5 108 54 62 28 67 93 115 12 71 11 82 132 84 142 42 65 107 23 26 114 15 53 66 21 34 52 30 140 68 120 130 18 57 49 122 134 75 135 13 103 111 141 > 28 1 -0.34 10 0.22 13 0.3 14 0.33 2 -0.34 20 0.57 21 0.3 22 0.54 23 0.09 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.14 29 1.16 3 -0.34 4 -0.57 48 0.37 49 0.36 5 -0.57 50 0.36 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.59 7 -0.73 8 -0.99 > 10 > 8 1 4 acceptor 1 5 acceptor 1 7 donor 1 8 cation 1 8 donor 4 10 17 18 19 rings 6 23 24 25 26 27 28 rings 6 9 11 12 13 15 16 rings > 29 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 043141F800000001 > 63.7911 > 40.596 > 10042902 136 9583248266021211194 10439779 11 18265889168981000056 10763959 59 18411424994910292734 10928967 22 10881671455841164496 11070050 100 16515685524467606186 12104220 4 17894914083135043092 12107183 9 18261938740093915970 12422481 6 17168134654900894557 13103583 49 12324781484946119622 13885169 86 18412270510946695401 13944108 23 18119254965095376348 13965767 371 17894906304622235270 14117953 113 18410856525850302964 14168556 18 18335989779115655539 14251764 38 18265899240499791660 14251764 75 18410863187291766553 14739800 52 18336531802991450322 14848178 96 18339083790932722568 14932702 115 18059018418020100200 14950920 106 12901539144133204775 15001296 14 18334573572671597969 15082195 135 18272925008422729623 15142526 21 18186800309499802579 15238133 3 18261114136648571646 15320291 9 17977948208974695337 16708801 149 18265891539333929396 1813 80 12103847847591164698 18608769 82 18340768252123036987 19053607 189 18196082472825058200 20691028 202 18341616976151726673 20715895 44 18413669115200841194 21315763 76 18341896251313585497 21388113 180 18408608075921230165 21475661 188 18409168835551736582 23559900 14 18058171631005862247 245318 6 18042135408301086932 2748736 6 18410564115385501537 2838139 119 18412258467125498894 3472631 163 18412261714558494751 3680242 22 18260542303990684584 376196 1 18410014355356384646 4066623 53 17838628760259502158 4144715 1 18045226188018344426 4487111 67 17041204013118783828 5104073 3 17967811635263353619 5223283 242 17698753340037783527 57091435 61 18408882932220962307 5951187 136 18341901740329295222 6036956 94 17543352008927323077 6371009 1 18341326704396074576 9981440 41 18336265729741537643 > 548.3 16.36 5.09 1.33 13.89 2.33 0.16 15.97 0.06 -1.52 0.25 -1.22 -0.14 0.29 > 1149.294 > 310.9 > 2 5 10 $$$$