@MOLECULE 102135097 47 49 1 SMALL USER_CHARGES @ATOM 1 Cl1 -3.9300 -6.2895 1.1573 Cl 1 noname -0.0746 2 Cl2 -1.4114 -7.2021 2.4788 Cl 1 noname -0.0844 3 O1 -3.7314 0.1824 0.9163 O.3 1 noname -0.2693 4 O2 -5.9926 1.4531 -2.2221 O.2 1 noname -0.2520 5 N1 -6.8556 -0.5505 -4.2566 N.3 1 noname 0.0091 6 N2 -5.3193 -2.5299 -1.7667 N.3 1 noname 0.0816 7 N3 -6.9791 -1.7413 -4.7774 N.2 1 noname -0.2894 8 N4 -5.0345 -0.2874 -1.0810 N.2 1 noname -0.1555 9 C1 -6.0114 -2.0649 -2.8555 C.2 1 noname 0.0595 10 C2 -6.5216 -2.7277 -3.9744 C.2 1 noname 0.0449 11 C3 -6.2557 -0.7062 -3.0653 C.2 1 noname -0.0286 12 C4 -6.5537 -4.1663 -4.2214 C.3 1 noname 0.0521 13 C5 -5.7667 -4.4827 -5.4948 C.3 1 noname -0.0505 14 C6 -4.7905 -1.6321 -0.8739 C.2 1 noname 0.0265 15 C7 -5.7674 0.2280 -2.1178 C.2 1 noname 0.1189 16 C8 -4.0312 -2.0625 0.2079 C.2 1 noname 0.0057 17 C9 -7.2722 0.6663 -4.8344 C.3 1 noname -0.0274 18 C10 -5.8003 -5.9903 -5.7538 C.3 1 noname -0.0650 19 C11 -3.5050 -1.1357 1.1003 C.2 1 noname 0.0303 20 C12 -3.7981 -3.4196 0.3974 C.2 1 noname -0.0035 21 C13 -3.0388 -3.8500 1.4792 C.2 1 noname -0.0373 22 C14 -2.7457 -1.5661 2.1821 C.2 1 noname -0.0158 23 C15 -2.5126 -2.9232 2.3716 C.2 1 noname -0.0209 24 C16 -2.4925 0.8576 0.7562 C.3 1 noname 0.0506 25 C17 -2.8107 -5.1779 1.6646 C.2 1 noname 0.0121 26 C18 -2.7491 2.3515 0.5476 C.3 1 noname -0.0410 27 C19 -1.6893 -5.5842 2.2530 C.2 1 noname 0.0239 28 H1 -7.5870 -4.4912 -4.3428 H 1 noname 0.0332 29 H2 -6.1049 -4.6900 -3.3774 H 1 noname 0.0332 30 H3 -5.2048 -3.4833 -1.6292 H 1 noname 0.0653 31 H4 -6.2155 -3.9590 -6.3389 H 1 noname 0.0267 32 H5 -4.7334 -4.1578 -5.3735 H 1 noname 0.0267 33 H6 -8.3483 0.6376 -5.0056 H 1 noname 0.0453 34 H7 -7.0333 1.4891 -4.1606 H 1 noname 0.0453 35 H8 -6.7571 0.8129 -5.7838 H 1 noname 0.0453 36 H9 -5.2397 -6.2157 -6.6609 H 1 noname 0.0230 37 H10 -6.8337 -6.3152 -5.8751 H 1 noname 0.0230 38 H11 -5.3515 -6.5140 -4.9097 H 1 noname 0.0230 39 H12 -4.1842 -4.0997 -0.2574 H 1 noname 0.0637 40 H13 -2.3596 -0.8860 2.8370 H 1 noname 0.0650 41 H14 -1.9554 -3.2391 3.1654 H 1 noname 0.0630 42 H15 -1.9684 0.4546 -0.1104 H 1 noname 0.0568 43 H16 -1.8829 0.7148 1.6484 H 1 noname 0.0568 44 H17 -1.7981 2.8698 0.4247 H 1 noname 0.0254 45 H18 -3.3588 2.4943 -0.3446 H 1 noname 0.0254 46 H19 -3.2732 2.7545 1.4142 H 1 noname 0.0254 47 H20 -1.0206 -4.9201 2.5561 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