@MOLECULE 72710732 61 61 1 SMALL USER_CHARGES @ATOM 1 Cl1 -3.2573 4.4295 0.3184 Cl 1 noname -0.1252 2 Cl2 1.3675 1.0968 -4.8134 Cl 1 noname -0.1252 3 O1 -0.1290 -0.2314 3.7010 O.2 1 noname -0.2898 4 O2 2.3426 -3.0689 5.6912 O.3 1 noname -0.2138 5 O3 2.0715 -4.7932 4.2679 O.2 1 noname -0.2494 6 O4 3.5335 0.5476 6.8291 O.2 1 noname -0.2972 7 N1 1.5468 -1.6454 3.2262 N.3 1 noname -0.0655 8 N2 2.9624 0.4190 4.6634 N.3 1 noname -0.0729 9 N3 -0.9274 1.9779 -1.7217 N.3 1 noname -0.1339 10 C1 0.4182 -3.5912 2.5688 C.3 1 noname -0.0254 11 C2 -0.5211 -2.7626 1.6902 C.3 1 noname -0.0451 12 C3 0.8640 -2.7841 3.7008 C.3 1 noname 0.1002 13 C4 2.0291 0.6949 3.6431 C.3 1 noname 0.0917 14 C5 2.7660 0.8860 2.3159 C.3 1 noname -0.0035 15 C6 1.0940 -0.4200 3.5244 C.2 1 noname 0.0498 16 C7 1.7996 1.1717 1.2595 C.2 1 noname -0.0841 17 C8 -0.9883 -3.6084 0.5039 C.3 1 noname -0.0627 18 C9 -1.7342 -2.3239 2.5128 C.3 1 noname -0.0627 19 C10 1.8034 -3.6127 4.5794 C.2 1 noname 0.1440 20 C11 -0.0405 1.7157 -0.7521 C.2 1 noname -0.0338 21 C12 1.2383 0.1297 0.5307 C.2 1 noname -0.0595 22 C13 1.4409 2.4858 0.9825 C.2 1 noname -0.0595 23 C14 0.3182 0.4017 -0.4751 C.2 1 noname -0.0661 24 C15 0.5209 2.7578 -0.0233 C.2 1 noname -0.0661 25 C16 -1.6367 3.1545 -1.4043 C.3 1 noname 0.0167 26 C17 -0.2483 2.1540 -2.9448 C.3 1 noname 0.0167 27 C18 2.7061 0.7922 5.9246 C.2 1 noname 0.0390 28 C19 -2.3735 2.9634 -0.0771 C.3 1 noname 0.0355 29 C20 0.5213 0.8773 -3.2893 C.3 1 noname 0.0355 30 C21 1.4606 1.4844 6.2424 C.3 1 noname 0.0095 31 H1 1.2825 -3.9038 1.9827 H 1 noname 0.0291 32 H2 -0.1096 -4.4715 2.9357 H 1 noname 0.0291 33 H3 0.0067 -1.8824 1.3233 H 1 noname 0.0298 34 H4 -0.0002 -2.4715 4.2869 H 1 noname 0.0578 35 H5 1.4808 1.6045 3.8885 H 1 noname 0.0569 36 H6 3.4641 1.7184 2.4045 H 1 noname 0.0337 37 H7 3.3143 -0.0235 2.0706 H 1 noname 0.0337 38 H8 2.3443 -1.7491 2.6839 H 1 noname 0.1319 39 H9 -2.4035 -1.7336 1.8869 H 1 noname 0.0233 40 H10 -1.6575 -3.0181 -0.1220 H 1 noname 0.0233 41 H11 -0.1240 -3.9210 -0.0822 H 1 noname 0.0233 42 H12 -1.5161 -4.4887 0.8708 H 1 noname 0.0233 43 H13 -1.4014 -1.7213 3.3580 H 1 noname 0.0233 44 H14 -2.2621 -3.2042 2.8797 H 1 noname 0.0233 45 H15 3.7899 -0.0409 4.4523 H 1 noname 0.1318 46 H16 1.5015 -0.8346 0.7340 H 1 noname 0.0626 47 H17 1.8529 3.2504 1.5172 H 1 noname 0.0626 48 H18 -0.0937 -0.3630 -1.0099 H 1 noname 0.0639 49 H19 0.2577 3.7220 -0.2266 H 1 noname 0.0639 50 H20 -0.9385 3.9869 -1.3157 H 1 noname 0.0447 51 H21 0.4498 2.9864 -2.8562 H 1 noname 0.0447 52 H22 -0.9698 2.3673 -3.7336 H 1 noname 0.0447 53 H23 -2.3581 3.3678 -2.1930 H 1 noname 0.0447 54 H24 1.2428 0.6640 -2.5006 H 1 noname 0.0448 55 H25 -0.1768 0.0450 -3.3779 H 1 noname 0.0448 56 H26 -1.6521 2.7501 0.7116 H 1 noname 0.0448 57 H27 -3.0717 2.1310 -0.1657 H 1 noname 0.0448 58 H28 3.2218 -3.3667 6.0054 H 1 noname 0.2213 59 H29 1.6866 2.4637 6.6644 H 1 noname 0.0324 60 H30 0.8713 1.6076 5.3336 H 1 noname 0.0324 61 H31 0.8939 0.8988 6.9663 H 1 noname 0.0324 @BOND 1 1 28 1 2 2 29 1 3 3 15 2 4 4 19 1 5 4 58 1 6 5 19 2 7 6 27 2 8 12 7 1 9 7 15 1 10 7 38 1 11 13 8 1 12 8 27 1 13 8 45 1 14 9 20 1 15 9 25 1 16 9 26 1 17 10 11 1 18 10 12 1 19 10 31 1 20 10 32 1 21 11 17 1 22 11 18 1 23 11 33 1 24 12 19 1 25 12 34 1 26 13 14 1 27 13 15 1 28 13 35 1 29 14 16 1 30 14 36 1 31 14 37 1 32 16 21 2 33 16 22 1 34 17 40 1 35 17 41 1 36 17 42 1 37 18 39 1 38 18 43 1 39 18 44 1 40 20 23 2 41 20 24 1 42 21 23 1 43 21 46 1 44 22 24 2 45 22 47 1 46 23 48 1 47 24 49 1 48 25 28 1 49 25 50 1 50 25 53 1 51 26 29 1 52 26 51 1 53 26 52 1 54 27 30 1 55 28 56 1 56 28 57 1 57 29 54 1 58 29 55 1 59 30 59 1 60 30 60 1 61 30 61 1 @SUBSTRUCTURE 1 noname 1