@MOLECULE 91827214 33 35 1 SMALL USER_CHARGES @ATOM 1 Cl1 7.2799 2.9870 0.2269 Cl 1 noname -0.0809 2 O1 0.6159 2.1341 -0.0914 O.3 1 noname -0.3316 3 O2 -4.0678 -1.1981 2.4067 O.3 1 noname -0.2168 4 O3 -3.3949 -3.2990 1.9528 O.2 1 noname -0.2533 5 N1 1.2670 0.0097 -0.1367 N.2 1 noname -0.1885 6 C1 -3.3838 -1.7816 0.0785 C.3 1 noname 0.0671 7 C2 -2.3884 -0.7174 -0.0111 C.2 1 noname -0.0291 8 C3 -0.0706 0.0204 -0.1747 C.2 1 noname 0.0478 9 C4 -0.9968 -1.0565 -0.1166 C.2 1 noname 0.0054 10 C5 -0.4889 1.3657 -0.1484 C.2 1 noname 0.0507 11 C6 -2.8148 0.6554 0.0076 C.2 1 noname -0.0316 12 C7 -1.8617 1.7263 -0.0711 C.2 1 noname 0.0054 13 C8 -2.9024 -2.9597 -0.6370 C.3 1 noname -0.0490 14 C9 1.6816 1.2920 -0.0744 C.2 1 noname 0.1208 15 C10 -3.6188 -2.1378 1.5478 C.2 1 noname 0.1386 16 C11 3.0102 1.6943 -0.0029 C.2 1 noname -0.0122 17 C12 3.3246 3.0469 0.0576 C.2 1 noname -0.0045 18 C13 4.0245 0.7439 0.0082 C.2 1 noname -0.0045 19 C14 4.6532 3.4492 0.1291 C.2 1 noname -0.0138 20 C15 5.3531 1.1461 0.0797 C.2 1 noname -0.0138 21 C16 5.6674 2.4988 0.1401 C.2 1 noname 0.0081 22 H1 -4.3190 -1.4428 -0.3673 H 1 noname 0.0456 23 H2 -0.6865 -2.0277 -0.1484 H 1 noname 0.0649 24 H3 -3.8091 0.8717 0.0777 H 1 noname 0.0626 25 H4 -2.1566 2.7027 -0.0715 H 1 noname 0.0651 26 H5 -3.6456 -3.7543 -0.5701 H 1 noname 0.0242 27 H6 -2.7351 -2.7059 -1.6837 H 1 noname 0.0242 28 H7 -1.9672 -3.2986 -0.1912 H 1 noname 0.0242 29 H8 2.5803 3.7443 0.0494 H 1 noname 0.0630 30 H9 3.7938 -0.2487 -0.0361 H 1 noname 0.0630 31 H10 4.8838 4.4417 0.1734 H 1 noname 0.0638 32 H11 6.0974 0.4487 0.0878 H 1 noname 0.0638 33 H12 -3.8198 -1.2414 3.3538 H 1 noname 0.2213 @BOND 1 1 21 1 2 2 10 1 3 2 14 1 4 3 15 1 5 3 33 1 6 4 15 2 7 5 8 1 8 5 14 2 9 6 7 1 10 6 13 1 11 6 15 1 12 6 22 1 13 7 9 2 14 7 11 1 15 8 9 1 16 8 10 2 17 9 23 1 18 10 12 1 19 11 12 2 20 11 24 1 21 12 25 1 22 13 26 1 23 13 27 1 24 13 28 1 25 14 16 1 26 16 17 2 27 16 18 1 28 17 19 1 29 17 29 1 30 18 20 2 31 18 30 1 32 19 21 2 33 19 31 1 34 20 21 1 35 20 32 1 @SUBSTRUCTURE 1 noname 1