@MOLECULE 71605425 47 49 1 SMALL USER_CHARGES @ATOM 1 Cl1 -4.5141 -6.1164 0.9346 Cl 1 noname -0.0746 2 Cl2 -0.8045 -5.6078 2.7064 Cl 1 noname -0.0844 3 O1 -2.3280 -0.0353 1.4067 O.3 1 noname -0.2693 4 O2 -4.0000 2.1989 -1.5582 O.2 1 noname -0.2520 5 N1 -5.3802 0.7888 -3.7954 N.3 1 noname 0.0091 6 N2 -4.5974 -1.8221 -1.5485 N.3 1 noname 0.0816 7 N3 -5.8494 -0.2430 -4.4434 N.2 1 noname -0.2894 8 N4 -3.6560 0.1363 -0.6219 N.2 1 noname -0.1555 9 C1 -5.0822 -1.0527 -2.5751 C.2 1 noname 0.0595 10 C2 -5.7401 -1.4022 -3.7568 C.2 1 noname 0.0449 11 C3 -4.8909 0.3292 -2.6323 C.2 1 noname -0.0286 12 C4 -6.2062 -2.7256 -4.1606 C.3 1 noname 0.0521 13 C5 -5.5194 -3.1317 -5.4661 C.3 1 noname -0.0505 14 C6 -3.8433 -1.2321 -0.5657 C.2 1 noname 0.0265 15 C7 -4.1656 0.9603 -1.5909 C.2 1 noname 0.1189 16 C8 -3.2838 -1.9888 0.4573 C.2 1 noname 0.0057 17 C9 -5.3861 2.1291 -4.2330 C.3 1 noname -0.0274 18 C10 -6.0078 -4.5186 -5.8893 C.3 1 noname -0.0650 19 C11 -2.5232 -1.3706 1.4429 C.2 1 noname 0.0303 20 C12 -3.4848 -3.3637 0.4946 C.2 1 noname -0.0035 21 C13 -2.9252 -4.1203 1.5176 C.2 1 noname -0.0373 22 C14 -1.9636 -2.1272 2.4659 C.2 1 noname -0.0158 23 C15 -2.1646 -3.5021 2.5032 C.2 1 noname -0.0209 24 C16 -0.9375 0.2375 1.3139 C.3 1 noname 0.0506 25 C17 -3.1219 -5.4655 1.5541 C.2 1 noname 0.0121 26 C18 -0.7163 1.7508 1.2728 C.3 1 noname -0.0410 27 C19 -2.1967 -6.2586 2.0870 C.2 1 noname 0.0239 28 H1 -7.2855 -2.7006 -4.3104 H 1 noname 0.0332 29 H2 -5.9640 -3.4492 -3.3823 H 1 noname 0.0332 30 H3 -4.7856 -2.7732 -1.5176 H 1 noname 0.0653 31 H4 -5.7616 -2.4081 -6.2445 H 1 noname 0.0267 32 H5 -4.4400 -3.1567 -5.3164 H 1 noname 0.0267 33 H6 -6.4136 2.4525 -4.3994 H 1 noname 0.0453 34 H7 -4.9246 2.7611 -3.4743 H 1 noname 0.0453 35 H8 -4.8245 2.2099 -5.1638 H 1 noname 0.0453 36 H9 -5.5185 -4.8079 -6.8194 H 1 noname 0.0230 37 H10 -7.0872 -4.4936 -6.0391 H 1 noname 0.0230 38 H11 -5.7656 -5.2422 -5.1110 H 1 noname 0.0230 39 H12 -4.0429 -3.8173 -0.2287 H 1 noname 0.0637 40 H13 -1.4055 -1.6736 3.1891 H 1 noname 0.0650 41 H14 -1.7540 -4.0574 3.2538 H 1 noname 0.0630 42 H15 -0.5388 -0.2128 0.4049 H 1 noname 0.0568 43 H16 -0.4265 -0.1810 2.1810 H 1 noname 0.0568 44 H17 0.3511 1.9602 1.2017 H 1 noname 0.0254 45 H18 -1.2272 2.1693 0.4057 H 1 noname 0.0254 46 H19 -1.1150 2.2011 2.1819 H 1 noname 0.0254 47 H20 -2.3399 -7.2379 2.1136 H 1 noname 0.0770 @BOND 1 1 25 1 2 2 27 1 3 3 19 1 4 3 24 1 5 4 15 2 6 5 7 1 7 5 11 1 8 5 17 1 9 6 9 1 10 6 14 1 11 6 30 1 12 7 10 2 13 8 14 2 14 8 15 1 15 9 10 1 16 9 11 2 17 10 12 1 18 11 15 1 19 12 13 1 20 12 28 1 21 12 29 1 22 13 18 1 23 13 31 1 24 13 32 1 25 14 16 1 26 16 19 2 27 16 20 1 28 17 33 1 29 17 34 1 30 17 35 1 31 18 36 1 32 18 37 1 33 18 38 1 34 19 22 1 35 20 21 2 36 20 39 1 37 21 23 1 38 21 25 1 39 22 23 2 40 22 40 1 41 23 41 1 42 24 26 1 43 24 42 1 44 24 43 1 45 25 27 2 46 26 44 1 47 26 45 1 48 26 46 1 49 27 47 1 @SUBSTRUCTURE 1 noname 1