67953235 -OEChem-04182419343D 51 53 0 1 0 0 0 0 0999 V2000 -3.0164 5.0287 -0.2939 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2019 -1.8022 -1.3629 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9069 1.5366 1.4826 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1974 -0.8398 0.2028 N 0 0 3 0 0 0 0 0 0 0 0 0 4.5113 0.5952 -0.1183 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1822 -2.1277 0.4828 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1702 -1.0819 -0.4673 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1529 -1.6576 0.8200 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4576 -0.3557 0.8555 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4823 -1.3568 -1.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8470 -2.9899 1.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4039 -2.3789 -0.2199 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2885 0.9044 0.6246 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2941 -0.0761 -1.4052 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9111 -3.0825 0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3763 -1.6384 -0.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0287 -1.8581 -0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1553 0.5363 0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7509 0.9725 0.3965 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2738 1.2323 -0.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9939 1.2297 0.4273 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9587 0.6550 -0.4486 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2311 2.6214 -0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9511 2.6189 0.3096 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0696 3.3148 -0.1491 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5498 -0.4206 -1.0885 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7937 -1.2241 1.7608 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0007 -1.0258 1.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5265 -0.0700 1.3577 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2697 -1.8013 -2.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0829 -2.0839 -0.6558 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3322 -2.9477 2.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1734 -3.8524 1.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9930 -3.0743 0.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1760 -2.8731 -1.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7221 1.6348 0.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5235 1.3726 1.5857 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2339 -0.3156 -1.9056 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7538 0.6271 -2.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4672 -3.4443 -0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7301 -3.7564 0.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1923 -1.4244 0.5656 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7200 -1.4692 -1.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2093 -2.1626 1.4978 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1991 0.7335 -0.6445 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0991 0.7327 0.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8844 1.1537 -1.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0546 -0.4262 -0.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8601 1.0200 0.0533 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1103 3.1511 -0.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0393 3.1463 0.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 17 2 0 0 0 0 3 19 2 0 0 0 0 4 8 1 0 0 0 0 4 16 1 0 0 0 0 4 18 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 19 1 0 0 0 0 6 12 1 0 0 0 0 6 17 1 0 0 0 0 6 44 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 26 1 0 0 0 0 8 11 1 0 0 0 0 8 17 1 0 0 0 0 8 27 1 0 0 0 0 9 13 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 14 1 0 0 0 0 10 30 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 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 20 45 1 0 0 0 0 21 24 2 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 25 2 0 0 0 0 23 50 1 0 0 0 0 24 25 1 0 0 0 0 24 51 1 0 0 0 0 M END > 67953235 > 1 > 1 10 65 19 28 71 63 44 12 9 20 32 30 29 53 42 13 24 8 23 68 56 70 33 51 57 61 46 11 67 36 3 37 58 6 69 15 49 2 64 31 25 5 17 43 18 66 40 27 22 50 38 45 7 60 39 16 52 34 26 55 59 47 41 62 48 35 4 14 21 54 > 25 1 -0.18 12 0.3 13 0.3 14 0.3 16 0.37 17 0.57 18 0.1 19 0.57 2 -0.57 20 -0.15 21 -0.15 22 0.06 23 -0.15 24 -0.15 25 0.18 3 -0.57 4 -0.84 44 0.37 45 0.15 46 0.15 5 -0.66 50 0.15 51 0.15 6 -0.73 8 0.43 > 8.2 > 7 1 2 acceptor 1 3 acceptor 1 4 cation 1 6 donor 5 4 8 11 15 16 rings 6 18 20 21 23 24 25 rings 6 5 7 9 10 13 14 rings > 25 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 040CE25300000001 > 59.0261 > 35.522 > 100830 39 18410574003238986960 10411042 1 17977105983484264659 10498660 4 18411138008968035291 10670039 82 18408609184359974300 10937287 8 17975976467119499841 11059845 2 17975103497973681536 11135609 187 18118111473847001829 12107183 9 17900246521477638586 12596602 18 17314505032094508290 12788726 201 18115882964674610947 13402501 40 18272367620093072096 13944108 23 16389311742348612260 13965767 371 17606680214873570174 14251764 38 18408609188518122548 14251764 75 17836934399787931169 14363568 33 17326636081111886737 14739800 52 18336532851179397514 14790565 3 17764875693690921265 15463212 79 18041559131501573633 15961568 22 17978508959999273936 21033648 144 18272097049922196743 21033650 10 18117303452758126110 21279426 13 18271816671080122582 21315764 268 18200871907115635768 21521721 280 18196094336215325801 21859007 373 18271795831978001672 22393880 68 18340495456763236134 22956985 138 16674166145757608099 23557571 272 18411421755877184491 23559900 14 18054225427854978346 2838139 119 18268705004905178014 341906 21 18334858320766302642 469060 322 18264509432085552323 5048184 11 18191874422438757293 508706 21 18412260644763335344 5283173 99 18412546492570569992 5895379 119 18261974997938777548 7288768 16 17968381135067443099 7808743 9 18408885100989809160 9849439 229 18120646925468105889 9981440 41 18260832583429475315 > 489.68 13.47 4.89 1.06 22.21 3.73 -0.04 6.4 -0.17 -8.64 0.05 0.88 -0.18 1.57 > 1014.387 > 280.5 > 2 5 10 $$$$