@MOLECULE DB06771 48 51 1 SMALL USER_CHARGES @ATOM 1 Cl1 1.9108 3.4270 -3.9193 Cl 1 noname -0.0742 2 C1 0.6725 3.2981 -2.7809 C.2 1 noname 0.0065 3 C2 0.8859 2.6583 -1.5121 C.2 1 noname 0.0664 4 C3 -0.6303 3.8198 -3.0377 C.2 1 noname 0.0245 5 N1 2.1157 2.2216 -1.0511 N.3 1 noname -0.1049 6 C4 -0.1750 2.4950 -0.5666 C.2 1 noname 0.0208 7 N2 -0.9067 4.4927 -4.2031 N.3 1 noname 0.0518 8 C5 -1.6702 3.6885 -2.0353 C.2 1 noname -0.0224 9 C6 3.0278 3.2200 -0.4999 C.3 1 noname 0.0184 10 C7 2.3974 0.7957 -1.0668 C.3 1 noname 0.0033 11 F1 0.0570 1.8585 0.5441 F 1 noname -0.1623 12 C8 -1.4681 3.0079 -0.8096 C.2 1 noname 0.0342 13 C9 -2.1143 5.0803 -4.4686 C.2 1 noname -0.0005 14 C10 0.1079 4.5829 -5.1781 C.3 1 noname -0.0154 15 C11 -2.9291 4.2944 -2.3077 C.2 1 noname 0.0969 16 C12 4.5482 2.9603 -0.5771 C.3 1 noname 0.0172 17 C13 3.2807 0.4295 -2.2867 C.3 1 noname -0.0399 18 C14 -3.1657 4.9991 -3.5150 C.2 1 noname 0.1015 19 C15 0.0092 3.3883 -6.1288 C.3 1 noname -0.0458 20 C16 -0.5263 4.7552 -6.5597 C.3 1 noname -0.0458 21 O1 -3.8466 4.2030 -1.4637 O.2 1 noname -0.2890 22 N3 5.2696 4.1942 -0.2697 N.3 1 noname -0.3265 23 C17 5.0038 2.4266 -1.9539 C.3 1 noname -0.0367 24 C18 4.7470 0.8973 -2.0846 C.3 1 noname -0.0505 25 C19 -4.3965 5.5965 -3.7606 C.2 1 noname 0.1174 26 O2 -4.8127 5.7110 -4.9337 O.2 1 noname -0.2535 27 O3 -5.1424 6.0530 -2.7321 O.3 1 noname -0.2151 28 H1 2.8429 4.1013 -1.1142 H 1 noname 0.0450 29 H2 2.7799 3.2337 0.5615 H 1 noname 0.0450 30 H3 2.9817 0.6062 -0.1663 H 1 noname 0.0434 31 H4 1.4303 0.3110 -1.2010 H 1 noname 0.0434 32 H5 -2.2728 2.8843 -0.0848 H 1 noname 0.0661 33 H6 -2.2359 5.6013 -5.4183 H 1 noname 0.0635 34 H7 0.8770 5.0725 -4.5806 H 1 noname 0.0352 35 H8 4.8112 2.2247 0.1830 H 1 noname 0.0475 36 H9 3.3083 -0.6593 -2.3296 H 1 noname 0.0280 37 H10 2.8898 0.9985 -3.1302 H 1 noname 0.0280 38 H11 0.9439 3.0788 -6.5965 H 1 noname 0.0273 39 H12 -0.7457 2.6441 -5.8751 H 1 noname 0.0273 40 H13 -1.6117 4.8544 -6.5717 H 1 noname 0.0273 41 H14 0.0779 5.2890 -7.2932 H 1 noname 0.0273 42 H15 6.2739 4.1789 -0.1635 H 1 noname 0.1187 43 H16 4.7637 5.0619 -0.1635 H 1 noname 0.1187 44 H17 4.3675 2.9114 -2.6943 H 1 noname 0.0283 45 H18 6.0846 2.5631 -1.9910 H 1 noname 0.0283 46 H19 5.0469 0.4765 -1.1248 H 1 noname 0.0267 47 H20 5.2655 0.5997 -2.9960 H 1 noname 0.0267 48 H21 -5.4989 5.3095 -2.2406 H 1 noname 0.2216 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 2 8 5 9 1 9 5 10 1 10 6 11 1 11 6 12 2 12 7 13 1 13 7 14 1 14 8 15 1 15 8 12 1 16 9 16 1 17 10 17 1 18 13 18 2 19 14 19 1 20 14 20 1 21 15 21 2 22 15 18 1 23 16 22 1 24 16 23 1 25 17 24 1 26 18 25 1 27 19 20 1 28 23 24 1 29 25 26 2 30 25 27 1 31 9 28 1 32 9 29 1 33 10 30 1 34 10 31 1 35 12 32 1 36 13 33 1 37 14 34 1 38 16 35 1 39 17 36 1 40 17 37 1 41 19 38 1 42 19 39 1 43 20 40 1 44 20 41 1 45 22 42 1 46 22 43 1 47 23 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 27 48 1 @SUBSTRUCTURE 1 noname 1