@MOLECULE 66600935 44 45 1 SMALL USER_CHARGES @ATOM 1 Cl1 -6.7950 2.4199 4.9235 Cl 1 noname -0.1252 2 Cl2 -7.6138 0.3717 -2.4227 Cl 1 noname -0.1252 3 O1 -0.6195 9.7336 -2.2679 O.3 1 noname -0.2189 4 O2 -2.4029 8.3632 -2.3865 O.2 1 noname -0.2559 5 N1 -1.5220 3.0621 0.1204 N.3 1 noname -0.0347 6 N2 -6.4048 0.8944 1.3011 N.3 1 noname -0.1312 7 N3 -3.0674 4.4351 0.9205 N.2 1 noname -0.2526 8 C1 -2.5927 2.3249 0.4359 C.2 1 noname -0.0744 9 C2 -1.8231 4.3455 0.4071 C.2 1 noname -0.0399 10 C3 -3.5751 3.1978 0.9447 C.2 1 noname 0.0054 11 C4 -0.9279 5.4785 0.1919 C.3 1 noname 0.0041 12 C5 -5.1788 1.3643 1.0334 C.2 1 noname -0.0128 13 C6 -4.8857 2.7508 1.2666 C.2 1 noname -0.0088 14 C7 -1.5820 6.4692 -0.7734 C.3 1 noname -0.0371 15 C8 -2.8526 0.9446 0.2166 C.2 1 noname -0.0323 16 C9 -4.1756 0.4731 0.5170 C.2 1 noname -0.0435 17 C10 -7.2164 1.0189 0.1548 C.3 1 noname 0.0167 18 C11 -6.9706 1.6337 2.3601 C.3 1 noname 0.0167 19 C12 -0.3060 2.5866 -0.4121 C.3 1 noname -0.0583 20 C13 -0.6438 7.6565 -0.9990 C.3 1 noname 0.0339 21 C14 -6.6024 0.2167 -0.9943 C.3 1 noname 0.0355 22 C15 -6.0900 1.4987 3.6039 C.3 1 noname 0.0355 23 C16 -1.2680 8.6018 -1.9200 C.2 1 noname 0.1348 24 H1 -0.7327 5.9733 1.1433 H 1 noname 0.0346 25 H2 0.0114 5.1240 -0.2326 H 1 noname 0.0346 26 H3 -5.5869 3.3868 1.6464 H 1 noname 0.0662 27 H4 -2.5212 6.8237 -0.3489 H 1 noname 0.0276 28 H5 -1.7771 5.9744 -1.7248 H 1 noname 0.0276 29 H6 -2.1314 0.3168 -0.1385 H 1 noname 0.0643 30 H7 -4.4068 -0.5081 0.3617 H 1 noname 0.0640 31 H8 -7.9679 1.2515 2.5778 H 1 noname 0.0447 32 H9 -7.0381 2.6836 2.0749 H 1 noname 0.0447 33 H10 -8.2137 0.6367 0.3725 H 1 noname 0.0447 34 H11 -7.2839 2.0687 -0.1304 H 1 noname 0.0447 35 H12 -0.4951 2.0939 -1.3658 H 1 noname 0.0436 36 H13 0.1411 1.8751 0.2821 H 1 noname 0.0436 37 H14 0.3758 3.4233 -0.5642 H 1 noname 0.0436 38 H15 -0.4487 8.1513 -0.0475 H 1 noname 0.0372 39 H16 0.2954 7.3020 -1.4234 H 1 noname 0.0372 40 H17 -6.0225 0.4488 3.8891 H 1 noname 0.0448 41 H18 -5.0927 1.8809 3.3862 H 1 noname 0.0448 42 H19 -6.5350 -0.8332 -0.7091 H 1 noname 0.0448 43 H20 -5.6051 0.5989 -1.2120 H 1 noname 0.0448 44 H21 -1.1282 10.5406 -2.4922 H 1 noname 0.2213 @BOND 1 1 22 1 2 2 21 1 3 3 23 1 4 3 44 1 5 4 23 2 6 5 8 1 7 5 9 1 8 5 19 1 9 6 12 1 10 6 17 1 11 6 18 1 12 7 9 2 13 7 10 1 14 8 10 2 15 8 15 1 16 9 11 1 17 10 13 1 18 11 14 1 19 11 24 1 20 11 25 1 21 12 13 2 22 12 16 1 23 13 26 1 24 14 20 1 25 14 27 1 26 14 28 1 27 15 16 2 28 15 29 1 29 16 30 1 30 17 21 1 31 17 33 1 32 17 34 1 33 18 22 1 34 18 31 1 35 18 32 1 36 19 35 1 37 19 36 1 38 19 37 1 39 20 23 1 40 20 38 1 41 20 39 1 42 21 42 1 43 21 43 1 44 22 40 1 45 22 41 1 @SUBSTRUCTURE 1 noname 1