69791079 -OEChem-04192400343D 42 45 0 1 0 0 0 0 0999 V2000 -3.3957 -2.3901 -0.9523 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7665 -0.6534 0.0846 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9165 1.3547 -0.1015 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8727 -0.7842 0.0711 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6353 1.1850 -0.0878 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6742 1.4910 -0.1069 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7062 -0.7085 0.0714 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4049 -0.5284 0.1118 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2192 0.8566 -0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1956 -1.4426 0.1015 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8302 0.5093 -0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1065 -0.4257 0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7027 -1.0429 0.2423 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9086 0.9600 -0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3279 1.7100 -0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9561 -1.2069 0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6402 0.6281 -0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4018 -0.9697 0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8030 -0.1860 0.2403 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6159 1.1887 0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0365 1.7745 -0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5110 -0.1324 0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3278 1.2412 -0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0287 -2.6952 0.2385 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8553 0.2668 0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2266 -2.0130 1.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7947 2.3562 -0.1943 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8623 -2.1132 0.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1953 2.7852 -0.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6479 2.1963 -0.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5670 -2.0403 0.1923 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8060 -0.5906 0.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4732 1.8555 0.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9190 2.8530 -0.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1414 1.9565 -0.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5464 -3.1308 -0.6221 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0249 -3.1336 0.2713 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5406 -2.9840 1.1621 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5704 -2.8989 -1.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7783 -0.3199 0.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8622 0.9499 0.8679 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8675 0.8002 -0.9447 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 39 1 0 0 0 0 2 22 1 0 0 0 0 2 25 1 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 3 27 1 0 0 0 0 4 10 1 0 0 0 0 4 11 2 0 0 0 0 5 11 1 0 0 0 0 5 17 1 0 0 0 0 5 30 1 0 0 0 0 6 14 2 0 0 0 0 6 17 1 0 0 0 0 7 16 1 0 0 0 0 7 17 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 2 0 0 0 0 9 15 2 0 0 0 0 10 26 1 0 0 0 0 12 14 1 0 0 0 0 12 16 2 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 13 28 1 0 0 0 0 14 21 1 0 0 0 0 15 20 1 0 0 0 0 15 29 1 0 0 0 0 16 24 1 0 0 0 0 18 22 2 0 0 0 0 18 31 1 0 0 0 0 19 20 2 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 21 23 2 0 0 0 0 21 34 1 0 0 0 0 22 23 1 0 0 0 0 23 35 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 M END > 69791079 > 0.6 > 1 37 12 49 46 8 4 58 57 9 6 25 53 56 11 13 40 28 15 30 7 45 2 54 16 47 42 19 51 41 33 35 26 34 43 32 20 23 52 3 31 22 5 10 48 39 21 27 44 29 55 18 50 17 14 24 36 38 > 34 1 -0.68 10 0.67 11 0.55 13 -0.15 14 0.31 15 -0.15 16 0.17 17 0.72 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 0.08 23 -0.15 24 0.14 25 0.28 27 0.4 28 0.15 29 0.15 3 -0.55 30 0.4 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 39 0.4 4 -0.7 5 -0.55 6 -0.62 7 -0.62 8 -0.14 9 0.1 > 3.4 > 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 donor 1 5 donor 1 6 acceptor 4 3 4 5 11 cation 4 5 6 7 17 cation 6 12 14 18 21 22 23 rings 6 3 4 8 9 10 11 rings 6 6 7 12 14 16 17 rings 6 8 9 13 15 19 20 rings > 25 > 0 > 1 > 0 > 0 > 0 > 1 > 17 > 0428ED6700000001 > 91.6211 > 61.035 > 10 15 18334289907715123832 10050765 1 18048878490382319208 10299344 5 18260551125769165980 10595046 47 18411136931427161705 10835480 77 18263075527532058333 10968037 39 18408041810558472239 11089746 13 17561359595517816417 11135926 11 18336816525005712470 11315181 36 18202005434646967217 11524674 6 17203890777563369567 11719270 70 18412822461336280234 12107183 9 17691408508296510745 12166972 35 18186524319270474004 12236239 1 18408324401651842373 12516196 113 18060135444519000073 12788726 201 17417533497764764449 12838862 33 18338780265319536097 13533116 47 15984831376160177031 14251764 18 18260546732254960064 14251764 46 18411981356188540465 14341114 176 18411704283231658821 14933364 13 18410013238632583044 15183329 4 18408037399405584809 15196674 1 18410011060967840099 17844677 252 18410862065946885133 1813 80 16805608049357291277 18608769 82 18335707199952632691 18681886 176 18412258476195124360 21267235 1 18409173211637913072 21315763 28 18410011057063217465 21709351 56 18260260875979221252 22224240 67 18335417976643273522 23035841 295 18410856563940038136 23522609 53 18118714116843700236 23536379 177 18409167705743294289 23559900 14 18341887550084780041 239999 70 18271531909820479758 24771293 8 18197483229696511144 3004659 81 18333731321226792456 335352 9 18410574006663237276 34797466 226 17489033746412716292 350125 39 18409166619591451844 3545911 37 18410855451654453657 4073 2 17968382354827891698 4214541 1 18410575089559660257 4325135 7 18408041814426145844 5104073 3 18409164432730081161 559249 180 18410291419828131743 59755656 215 18409733933010015446 59755656 520 17240481433445496699 > 477.84 19.42 2.06 0.63 3.01 0.7 0.02 -2.6 -0.77 -0.41 0.12 -0.13 0.08 -0.32 > 1059.519 > 250.2 > 2 5 10 $$$$