67249895 -OEChem-03282419343D 50 53 0 0 0 0 0 0 0999 V2000 3.7721 -0.6581 0.2195 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0263 1.8573 0.3653 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2033 0.6651 -1.6061 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2363 -1.5605 0.1619 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6113 -1.6499 0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4079 -2.8866 0.3444 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1148 -0.4104 -0.2589 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8767 -2.5051 0.5736 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3544 -1.4537 -0.4429 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5208 -0.1820 -0.4195 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1247 -0.2453 -0.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0214 0.4778 -0.3897 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7027 -2.5519 0.4587 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5128 0.0800 -0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0913 1.0278 -0.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4153 -0.8793 0.1787 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0096 -2.2428 0.4732 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5528 1.1384 -0.6878 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0713 0.6920 -0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5597 0.8808 -0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4422 2.0692 0.3775 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1981 1.2410 1.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3049 0.6963 -1.2199 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5818 1.4168 1.1535 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6884 0.8719 -1.1978 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8091 2.8789 1.6028 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3269 1.2322 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3289 -3.5467 -0.5275 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0353 -3.4337 1.2168 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5032 -3.4023 0.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9957 -2.1026 1.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3147 -1.8835 -1.4528 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4097 -1.2713 -0.2174 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0519 1.5274 -0.6502 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3439 -3.5518 0.6694 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7436 1.1129 -0.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5294 1.9529 -0.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7629 -2.9885 0.6991 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6377 1.3764 0.6635 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7269 0.9723 -1.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7380 2.6117 -0.5273 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9555 1.1015 0.4056 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6294 1.3854 2.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8202 0.4129 -2.1504 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0790 1.6966 2.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2688 0.7275 -2.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5028 2.3570 2.5154 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2887 3.8424 1.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8868 3.0596 1.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4043 1.3687 0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 19 1 0 0 0 0 2 18 1 0 0 0 0 2 21 1 0 0 0 0 3 18 2 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 15 2 3 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 34 1 0 0 0 0 13 17 2 0 0 0 0 13 35 1 0 0 0 0 14 16 2 0 0 0 0 14 36 1 0 0 0 0 15 18 1 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 17 38 1 0 0 0 0 19 20 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 26 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 24 1 0 0 0 0 22 43 1 0 0 0 0 23 25 2 0 0 0 0 23 44 1 0 0 0 0 24 27 2 0 0 0 0 24 45 1 0 0 0 0 25 27 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 M END > 67249895 > 0.8 > 3 18 46 16 28 25 9 26 36 23 44 39 43 33 24 22 27 31 40 14 37 32 45 38 42 29 47 12 11 21 20 30 6 35 10 15 19 1 4 2 34 5 13 7 8 17 41 > 35 1 -0.36 10 -0.09 11 -0.2 12 -0.15 13 -0.18 14 -0.11 15 -0.14 16 0.08 17 -0.15 18 0.71 19 0.42 2 -0.43 20 -0.14 21 0.28 22 -0.15 23 -0.15 24 -0.15 25 -0.15 27 -0.15 3 -0.57 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 0.33 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.33 50 0.15 6 0.18 7 -0.05 9 0.14 > 6.6 > 7 1 1 acceptor 1 3 acceptor 1 4 cation 5 4 5 7 11 12 rings 6 20 22 23 24 25 27 rings 6 4 11 13 14 16 17 rings 6 5 6 7 8 9 10 rings > 27 > 0 > 0 > 0 > 1 > 0 > 1 > 3 > 040226E700000003 > 66.8934 > 35.71 > 10 15 17675925383011985201 10411042 1 17614283690432456379 106641 1 18040443183746358977 10906281 52 18341897351305468751 11315181 36 17677046966118109719 1200032 147 18334860480628568162 12390115 104 18411144644592677266 12760667 363 9727629519158030173 14294032 229 18041277669658549100 14556957 393 14907909322166582400 14765038 42 18341337683076307313 14849402 71 18413389818258658425 15706992 2 18130238086304854137 1577012 14 18271519815324143829 15778101 99 18409450301500740619 16126227 98 18410859841796819625 17980427 23 17458628959875528142 190975 80 10881406439484723014 19302320 297 17822018618192268124 20105231 36 12468630609574709848 20642791 178 18041852829512506341 21033648 144 18261664892841959903 21033648 29 18200299048625033984 21150785 3 16486969626503350084 21298829 104 18411419492414023844 21307412 95 11743541195195789245 21585482 111 18266179422988018529 21781055 127 17773596023046630770 23522609 53 17241061993344814268 23559900 14 18341606066169708616 23576562 1 17202183292030424773 23729398 52 17979644433130458230 24771293 8 18408323260008544469 397830 11 11530771452760998230 4073 2 18113621196458791978 4093350 32 17917433077682702918 44280117 145 18057037123810141238 4516262 110 18197776602006749925 5104073 3 18113897148197081659 5385378 56 18260545581330624306 57527295 17 17988348322485059511 5758199 1 18410293588649635081 5937810 71 17275111596404006793 59682541 52 16988849346186676878 636775 72 18342452664396179192 9896288 288 18188494700053112043 > 533.06 24.23 2.91 1.09 16.83 0.99 0 -24.19 -1.32 -5.04 -1.06 -0.03 -0.49 -0.85 > 1161.776 > 290.5 > 2 5 10 $$$$