@MOLECULE 91826852 50 54 1 SMALL USER_CHARGES @ATOM 1 Cl1 -2.4234 -8.2710 1.6745 Cl 1 noname -0.0835 2 O1 8.3916 -1.9377 -1.8499 O.3 1 noname -0.2601 3 O2 9.1628 -0.2490 0.2029 O.3 1 noname -0.2630 4 O3 1.1130 -1.9720 0.3845 O.2 1 noname -0.2525 5 N1 4.9084 -2.3195 -0.5655 N.3 1 noname -0.3004 6 N2 1.3767 -4.2182 -0.0848 N.3 1 noname -0.1108 7 N3 -0.4198 -3.5479 1.0549 N.3 1 noname -0.1165 8 C1 2.5972 -4.2011 -0.8592 C.3 1 noname 0.0259 9 C2 3.8142 -4.5632 0.0567 C.3 1 noname -0.0237 10 C3 2.7600 -3.0102 -1.8746 C.3 1 noname -0.0237 11 C4 5.1035 -3.7890 -0.2996 C.3 1 noname -0.0002 12 C5 3.6569 -1.8818 -1.2800 C.3 1 noname -0.0002 13 C6 6.0554 -1.7529 -1.3193 C.3 1 noname 0.0274 14 C7 7.4872 -1.8779 -0.7267 C.3 1 noname 0.1009 15 C8 0.6641 -5.3274 0.2328 C.2 1 noname 0.0085 16 C9 0.7170 -3.1558 0.4485 C.2 1 noname 0.1260 17 C10 -0.4817 -4.8749 0.9292 C.2 1 noname 0.0159 18 C11 7.8013 -0.7342 0.2676 C.3 1 noname 0.0815 19 C12 0.8884 -6.7173 -0.0080 C.2 1 noname -0.0155 20 C13 -1.4905 -5.7667 1.3974 C.2 1 noname 0.0061 21 C14 9.7384 -1.7427 -1.6476 C.2 1 noname 0.0256 22 C15 10.1152 -0.8692 -0.5731 C.2 1 noname 0.0257 23 C16 -0.1060 -7.6249 0.4690 C.2 1 noname -0.0196 24 C17 -1.2731 -7.1540 1.1499 C.2 1 noname -0.0044 25 C18 10.6811 -2.1723 -2.6178 C.2 1 noname -0.0219 26 C19 11.4677 -0.4291 -0.4447 C.2 1 noname -0.0221 27 C20 12.0351 -1.7028 -2.5070 C.2 1 noname -0.0635 28 C21 12.4238 -0.8407 -1.4260 C.2 1 noname -0.0633 29 H1 2.5216 -5.0899 -1.4856 H 1 noname 0.0477 30 H2 3.5536 -4.3752 1.0983 H 1 noname 0.0296 31 H3 4.0031 -5.6359 0.0140 H 1 noname 0.0296 32 H4 1.7784 -2.6036 -2.1182 H 1 noname 0.0296 33 H5 3.2751 -3.4026 -2.7513 H 1 noname 0.0296 34 H6 5.5799 -4.2542 -1.1626 H 1 noname 0.0431 35 H7 5.8613 -3.9204 0.4728 H 1 noname 0.0431 36 H8 3.0604 -1.2549 -0.6171 H 1 noname 0.0431 37 H9 3.9416 -1.2324 -2.1078 H 1 noname 0.0431 38 H10 5.8519 -0.7097 -1.5607 H 1 noname 0.0458 39 H11 6.0704 -2.3187 -2.2509 H 1 noname 0.0458 40 H12 7.5767 -2.8236 -0.1928 H 1 noname 0.0646 41 H13 7.1123 0.0934 0.0988 H 1 noname 0.0600 42 H14 7.6070 -1.1347 1.2625 H 1 noname 0.0600 43 H15 -1.0674 -2.9768 1.4970 H 1 noname 0.1385 44 H16 1.7203 -7.0466 -0.4979 H 1 noname 0.0640 45 H17 -2.3223 -5.4308 1.8828 H 1 noname 0.0655 46 H18 0.0179 -8.6265 0.3215 H 1 noname 0.0638 47 H19 10.4048 -2.7981 -3.3744 H 1 noname 0.0651 48 H20 11.7472 0.1684 0.3333 H 1 noname 0.0651 49 H21 12.7262 -1.9846 -3.2022 H 1 noname 0.0623 50 H22 13.3893 -0.5192 -1.3574 H 1 noname 0.0623 @BOND 1 1 24 1 2 2 14 1 3 2 21 1 4 3 18 1 5 3 22 1 6 4 16 2 7 5 11 1 8 5 12 1 9 5 13 1 10 6 8 1 11 6 15 1 12 6 16 1 13 7 16 1 14 7 17 1 15 7 43 1 16 8 9 1 17 8 10 1 18 8 29 1 19 9 11 1 20 9 30 1 21 9 31 1 22 10 12 1 23 10 32 1 24 10 33 1 25 11 34 1 26 11 35 1 27 12 36 1 28 12 37 1 29 14 13 1 30 13 38 1 31 13 39 1 32 14 18 1 33 14 40 1 34 15 17 2 35 15 19 1 36 17 20 1 37 18 41 1 38 18 42 1 39 19 23 2 40 19 44 1 41 20 24 2 42 20 45 1 43 21 22 1 44 21 25 2 45 22 26 2 46 23 24 1 47 23 46 1 48 25 27 1 49 25 47 1 50 26 28 1 51 26 48 1 52 27 28 2 53 27 49 1 54 28 50 1 @SUBSTRUCTURE 1 noname 1