70139640 -OEChem-04182419243D 59 62 0 1 0 0 0 0 0999 V2000 -4.4888 0.4478 -3.2866 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.2284 1.7446 -0.0743 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4499 1.6441 -0.1005 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0813 0.2048 -2.0499 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9085 -2.0910 1.8209 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7298 -1.6385 0.0284 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8162 0.5198 -0.7499 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6690 2.6328 2.0880 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7608 1.8211 1.2096 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5917 -2.7051 -0.9628 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4126 -2.2603 1.1627 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1838 -3.9042 -0.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7202 -3.6102 1.2782 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4520 -0.4869 -0.4914 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5404 0.6471 0.5326 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1758 1.1351 1.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0867 1.5231 -0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4068 0.8031 -1.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3802 2.1325 0.9872 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6818 1.3102 0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0064 2.0399 1.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0213 0.6944 -0.9624 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0664 1.2399 0.2133 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0270 -0.1865 -0.6728 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0100 2.4912 2.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2853 0.9757 -3.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3733 -0.7918 0.5351 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8779 -0.2887 -1.7733 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5705 -1.4994 0.6427 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0754 -0.9962 -1.6658 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4216 -1.6015 -0.4578 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9926 -1.9472 2.9056 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5424 -2.9151 -1.4696 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8372 -2.4697 -1.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3023 -1.6926 2.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4820 -2.4087 0.9650 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5924 -4.8362 -0.5229 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0925 -4.0025 -0.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8886 -3.5621 1.9911 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4107 -4.3880 1.6194 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4669 -0.7588 -0.8137 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9551 -0.1132 -1.3964 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1436 0.3389 1.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3120 1.9591 1.7244 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6290 0.3304 1.5206 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3039 2.4483 0.5926 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9214 2.7015 1.7416 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4860 0.1191 -1.7326 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5344 0.7236 -1.7049 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5379 2.9709 2.9135 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8415 0.3636 -3.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8708 1.8735 -3.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3255 1.2528 -3.6803 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6754 -0.7087 1.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7498 -1.0850 -2.5137 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3555 -2.1514 -0.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0320 -2.4263 2.6878 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8780 -0.8985 3.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4236 -2.4739 3.7634 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 15 1 0 0 0 0 2 46 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 4 26 1 0 0 0 0 5 29 1 0 0 0 0 5 32 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 7 49 1 0 0 0 0 8 21 1 0 0 0 0 8 25 2 0 0 0 0 9 23 2 0 0 0 0 9 25 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 16 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 22 1 0 0 0 0 19 21 2 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 22 48 1 0 0 0 0 24 27 1 0 0 0 0 24 28 2 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 29 2 0 0 0 0 27 54 1 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 30 31 2 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 M END > 70139640 > 1 > 1 42 74 34 89 24 78 50 77 62 35 2 58 87 47 65 85 11 56 66 28 72 54 83 21 41 79 61 18 86 27 84 46 32 75 38 25 59 36 64 48 67 20 39 82 80 30 69 71 70 19 40 57 12 4 22 6 81 53 45 55 15 29 43 60 49 68 17 63 26 76 31 23 7 14 9 37 10 5 51 8 13 44 3 16 33 52 88 73 > 37 1 -0.18 10 0.27 11 0.27 14 0.27 15 0.28 16 0.28 17 0.08 18 0.08 19 -0.15 2 -0.68 21 0.31 22 -0.15 23 0.41 24 0.1 25 0.47 26 0.28 27 -0.15 28 0.18 29 0.08 3 -0.36 30 -0.15 31 -0.15 32 0.28 4 -0.36 46 0.4 47 0.15 48 0.15 49 0.4 5 -0.36 50 0.15 54 0.15 55 0.15 56 0.15 6 -0.81 7 -0.6 8 -0.62 9 -0.62 > 10 > 13 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 donor 3 7 9 23 cation 3 8 9 25 cation 5 6 10 11 12 13 rings 6 17 18 19 20 21 22 rings 6 24 27 28 29 30 31 rings 6 8 9 20 21 23 25 rings > 32 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 042E3EF800000001 > 122.9495 > 66.153 > 117089 54 17841721708149715470 11763715 3 18264225629558930732 11796584 16 17968084348532341745 12422481 6 16630528388528126556 13383661 66 17751945711403930603 13533116 47 18343015601801321018 13782708 43 18261670489184560399 14480069 147 18411419483976816867 14739800 52 12823030681141963783 14848178 5 18261673671233002742 15082195 135 11098142231243887137 15510800 12 18260266318125252818 17492 89 18057889048470284358 18335252 114 8790615797177607224 19315092 285 18263070025810574362 19319366 153 18057028328571920504 19377110 9 17489873743020108133 21033650 10 16298661664820418693 21315764 119 17894623739308627605 21599406 157 17603873290415999510 23522609 53 16842782678852798913 23559900 14 17894342303044696703 23569914 2 11238300044912112635 25122255 55 18186524315054121155 25222932 49 18057881544629876686 25269216 80 16009326386936186451 2838139 119 9079126535540332307 3886686 26 17123680055681554186 397830 11 11383538070708930509 50009960 94 18118667843662547530 5104073 3 17775287123321876384 513532 50 16660362627979619748 5364581 5 12319155383221556575 > 617.01 17.24 3.7 2.67 3.2 2.75 -0.99 13.82 -0.23 -4.38 2 3.36 -0.36 0.39 > 1315.853 > 345.9 > 2 5 10 $$$$