@MOLECULE DB07105 47 48 1 SMALL USER_CHARGES @ATOM 1 Cl1 1.2075 -1.0507 -3.0677 Cl 1 noname -0.0847 2 C1 1.2984 0.2069 -1.9468 C.2 1 noname -0.0110 3 C2 2.5096 0.8505 -1.7212 C.2 1 noname -0.0203 4 C3 0.1622 0.5993 -1.2490 C.2 1 noname -0.0203 5 C4 2.5844 1.8867 -0.7976 C.2 1 noname -0.0284 6 C5 0.2370 1.6354 -0.3254 C.2 1 noname -0.0284 7 C6 1.4482 2.2791 -0.0997 C.2 1 noname -0.0243 8 S1 1.5414 3.5687 1.0497 S.3 1 noname -0.1139 9 C7 1.2079 5.1332 0.2245 C.3 1 noname 0.0720 10 C8 1.2866 6.2216 1.1945 C.2 1 noname 0.0457 11 O1 1.5536 5.9747 2.3905 O.2 1 noname -0.2926 12 N1 1.0726 7.4850 0.8028 N.3 1 noname -0.0686 13 C9 1.1485 8.5361 1.7396 C.3 1 noname 0.0915 14 C10 0.8651 9.8659 1.0382 C.2 1 noname 0.0415 15 C11 2.4854 8.5701 2.3255 C.3 1 noname -0.0035 16 O2 -0.2311 10.0497 0.4664 O.2 1 noname -0.2923 17 N2 1.7920 10.8336 1.0369 N.3 1 noname -0.0851 18 C12 2.5640 9.6584 3.2956 C.2 1 noname -0.0750 19 C13 3.7476 9.8890 3.9869 C.2 1 noname -0.0573 20 C14 1.4553 10.4639 3.5277 C.2 1 noname -0.0573 21 C15 3.8225 10.9251 4.9105 C.2 1 noname -0.0558 22 C16 1.5302 11.5001 4.4513 C.2 1 noname -0.0558 23 C17 2.7138 11.7307 5.1427 C.2 1 noname -0.0303 24 N3 2.7859 12.7295 6.0330 N.3 1 noname -0.0154 25 C18 3.1810 13.8237 5.4306 C.2 1 noname -0.1220 26 N4 3.3187 14.9031 6.0951 N.2 1 noname -0.2707 27 N5 3.4347 13.8088 4.1455 N.3 1 noname -0.1313 28 H1 3.4006 0.5428 -2.2684 H 1 noname 0.0638 29 H2 -0.7876 0.0945 -1.4259 H 1 noname 0.0638 30 H3 3.5342 2.3914 -0.6206 H 1 noname 0.0634 31 H4 -0.6540 1.9432 0.2218 H 1 noname 0.0634 32 H5 2.0103 5.3682 -0.4749 H 1 noname 0.0479 33 H6 0.1695 5.1712 -0.1047 H 1 noname 0.0479 34 H7 0.8598 7.6409 -0.1721 H 1 noname 0.1318 35 H8 0.4237 8.3041 2.5200 H 1 noname 0.0569 36 H9 2.6081 7.6418 2.8835 H 1 noname 0.0337 37 H10 3.1761 8.8167 1.5192 H 1 noname 0.0337 38 H11 2.7730 10.5932 1.0364 H 1 noname 0.1271 39 H12 1.5097 11.8033 1.0364 H 1 noname 0.1271 40 H13 4.6171 9.2573 3.8049 H 1 noname 0.0626 41 H14 0.5271 10.2831 2.9856 H 1 noname 0.0626 42 H15 4.7507 11.1059 5.4526 H 1 noname 0.0639 43 H16 0.6607 12.1318 4.6334 H 1 noname 0.0639 44 H17 2.5728 12.6666 7.0182 H 1 noname 0.1367 45 H18 3.2922 14.6958 7.0833 H 1 noname 0.1898 46 H19 2.6744 13.8031 3.4807 H 1 noname 0.1267 47 H20 4.3907 13.8031 3.8195 H 1 noname 0.1267 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 2 12 10 12 1 13 13 12 1 14 13 14 1 15 13 15 1 16 14 16 2 17 14 17 1 18 15 18 1 19 18 19 2 20 18 20 1 21 19 21 1 22 20 22 2 23 21 23 2 24 22 23 1 25 23 24 1 26 24 25 1 27 25 26 2 28 25 27 1 29 3 28 1 30 4 29 1 31 5 30 1 32 6 31 1 33 9 32 1 34 9 33 1 35 12 34 1 36 13 35 1 37 15 36 1 38 15 37 1 39 17 38 1 40 17 39 1 41 19 40 1 42 20 41 1 43 21 42 1 44 22 43 1 45 24 44 1 46 26 45 1 47 27 46 1 48 27 47 1 @SUBSTRUCTURE 1 noname 1