@MOLECULE 122464 39 42 1 SMALL USER_CHARGES @ATOM 1 Cl1 0.8346 -2.7018 3.0826 Cl 1 noname -0.0357 2 C1 0.1759 -4.2371 2.8485 C.2 1 noname 0.0523 3 N1 -0.8778 -4.6392 3.6403 N.2 1 noname -0.2186 4 C2 0.7206 -5.0690 1.8487 C.2 1 noname 0.0450 5 C3 -1.4856 -5.8753 3.5241 C.2 1 noname 0.0059 6 N2 1.7443 -4.6987 1.0673 N.3 1 noname 0.0937 7 C4 0.0860 -6.3342 1.7456 C.2 1 noname -0.0009 8 C5 -1.0127 -6.8003 2.5401 C.2 1 noname 0.0023 9 S1 1.1515 -3.9461 -0.3128 S 1 noname -0.0973 10 C6 -1.5886 -8.1137 2.3397 C.2 1 noname -0.0696 11 O1 0.1975 -4.9490 -1.0951 O.2 1 noname -0.1952 12 O2 0.3311 -2.6488 0.1019 O.2 1 noname -0.1952 13 C7 2.4719 -3.4914 -1.3339 C.2 1 noname 0.0164 14 N3 -1.2401 -9.0574 1.4172 N.3 1 noname -0.1010 15 C8 -2.6488 -8.6885 3.0833 C.2 1 noname 0.0233 16 C9 3.3721 -2.5189 -0.9144 C.2 1 noname 0.0312 17 C10 2.6327 -4.0986 -2.5739 C.2 1 noname 0.0312 18 C11 -2.0557 -10.1516 1.6394 C.2 1 noname 0.0027 19 C12 -0.2855 -9.0451 0.3886 C.2 1 noname -0.0788 20 N4 -2.9120 -9.9300 2.6455 N.2 1 noname -0.2269 21 C13 4.4330 -2.1536 -1.7349 C.2 1 noname 0.0165 22 C14 3.6936 -3.7333 -3.3944 C.2 1 noname 0.0165 23 C15 -1.9789 -11.3409 0.8607 C.2 1 noname 0.0038 24 C16 -0.1568 -10.1867 -0.4332 C.2 1 noname -0.0429 25 C17 4.5937 -2.7608 -2.9748 C.2 1 noname 0.0511 26 C18 -0.9964 -11.3072 -0.1855 C.2 1 noname -0.0041 27 F1 5.5867 -2.4189 -3.7428 F 1 noname -0.1621 28 H1 -2.3150 -6.1139 4.1899 H 1 noname 0.0846 29 H2 2.6689 -4.9174 1.4098 H 1 noname 0.1507 30 H3 0.4786 -7.0102 0.9860 H 1 noname 0.0648 31 H4 -3.2011 -8.2266 3.9017 H 1 noname 0.0860 32 H5 3.2460 -2.0427 0.0580 H 1 noname 0.0640 33 H6 1.9268 -4.8613 -2.9029 H 1 noname 0.0640 34 H7 0.3422 -8.1679 0.2314 H 1 noname 0.0796 35 H8 5.1389 -1.3909 -1.4059 H 1 noname 0.0653 36 H9 3.8196 -4.2095 -4.3667 H 1 noname 0.0653 37 H10 -2.6178 -12.2036 1.0493 H 1 noname 0.0659 38 H11 0.5748 -10.2027 -1.2411 H 1 noname 0.0636 39 H12 -0.8815 -12.1808 -0.8273 H 1 noname 0.0624 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 2 7 5 8 2 8 6 9 1 9 7 8 1 10 8 10 1 11 9 11 2 12 9 12 2 13 9 13 1 14 10 14 1 15 10 15 2 16 13 16 2 17 13 17 1 18 14 18 1 19 14 19 1 20 15 20 1 21 16 21 1 22 17 22 2 23 18 23 1 24 18 20 2 25 19 24 2 26 21 25 2 27 22 25 1 28 23 26 2 29 24 26 1 30 25 27 1 31 5 28 1 32 6 29 1 33 7 30 1 34 15 31 1 35 16 32 1 36 17 33 1 37 19 34 1 38 21 35 1 39 22 36 1 40 23 37 1 41 24 38 1 42 26 39 1 @SUBSTRUCTURE 1 noname 1