@MOLECULE 136425 48 52 1 SMALL USER_CHARGES @ATOM 1 Cl1 1.9398 -0.5929 7.5390 Cl 1 noname -0.0728 2 C1 2.4596 0.3660 6.2520 C.2 1 noname 0.0329 3 C2 3.6965 1.0859 6.3187 C.2 1 noname 0.0228 4 C3 1.6887 0.4851 5.0729 C.2 1 noname 0.0076 5 C4 4.3784 1.2080 7.5374 C.2 1 noname 0.0908 6 C5 4.2035 1.8845 5.2446 C.2 1 noname -0.0032 7 C6 2.1688 1.3116 3.9948 C.2 1 noname -0.0084 8 N1 5.6170 1.7080 7.6938 N.2 1 noname -0.2759 9 N2 3.8000 1.0978 8.7410 N.2 1 noname -0.1850 10 C7 3.4241 2.0000 4.0800 C.2 1 noname -0.0221 11 C8 1.4028 1.4450 2.8008 C.2 1 noname 0.0613 12 N3 5.7803 1.9678 8.9428 N.3 1 noname -0.0057 13 C9 4.6773 1.6035 9.6138 C.2 1 noname -0.0107 14 C10 1.7390 2.1342 1.6329 C.2 1 noname 0.0205 15 C11 0.1431 0.9187 2.4881 C.2 1 noname 0.0444 16 N4 2.8556 2.8063 1.2706 N.2 1 noname -0.1911 17 N5 0.7191 2.0411 0.7570 N.3 1 noname -0.0581 18 N6 -0.2142 1.3168 1.2519 N.2 1 noname -0.2971 19 C12 2.9547 3.3930 0.0265 C.2 1 noname 0.0801 20 C13 0.7068 2.6283 -0.4799 C.2 1 noname -0.0351 21 N7 4.1235 4.0702 -0.2358 N.3 1 noname -0.0698 22 C14 1.8629 3.3356 -0.8880 C.2 1 noname 0.0215 23 C15 4.8887 4.7557 0.7252 C.2 1 noname 0.1401 24 C16 4.8676 4.0484 -1.4345 C.3 1 noname 0.0523 25 O1 4.5498 5.6459 1.5346 O.2 1 noname -0.2293 26 O2 6.1591 4.1475 0.5142 O.3 1 noname -0.1849 27 C17 4.6579 5.3629 -2.1888 C.3 1 noname -0.0281 28 C18 6.2973 3.9911 -0.8989 C.3 1 noname 0.0746 29 C19 5.4647 5.3393 -3.4886 C.3 1 noname -0.0612 30 C20 3.1725 5.5331 -2.5137 C.3 1 noname -0.0612 31 H1 0.7422 -0.0502 4.9965 H 1 noname 0.0644 32 H2 5.1644 2.3947 5.3124 H 1 noname 0.0631 33 H3 3.7874 2.6138 3.2557 H 1 noname 0.0629 34 H4 6.6187 2.3810 9.3255 H 1 noname 0.1766 35 H5 4.5204 1.7020 10.6880 H 1 noname 0.1028 36 H6 -0.4763 0.2842 3.1220 H 1 noname 0.0864 37 H7 -0.1791 2.5373 -1.1084 H 1 noname 0.0815 38 H8 1.9104 3.8159 -1.8653 H 1 noname 0.0670 39 H9 4.5587 3.2186 -2.0702 H 1 noname 0.0504 40 H10 4.9919 6.1949 -1.5689 H 1 noname 0.0314 41 H11 6.6959 2.9906 -1.0668 H 1 noname 0.0590 42 H12 6.8432 4.8628 -1.2596 H 1 noname 0.0590 43 H13 5.6479 4.3062 -3.7838 H 1 noname 0.0234 44 H14 4.9043 5.8475 -4.2733 H 1 noname 0.0234 45 H15 6.4166 5.8475 -3.3346 H 1 noname 0.0234 46 H16 2.6030 5.5984 -1.5866 H 1 noname 0.0234 47 H17 3.0294 6.4453 -3.0929 H 1 noname 0.0234 48 H18 2.8268 4.6769 -3.0929 H 1 noname 0.0234 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 2 8 5 9 1 9 6 10 2 10 7 11 1 11 7 10 1 12 8 12 1 13 9 13 2 14 11 14 2 15 11 15 1 16 12 13 1 17 14 16 1 18 14 17 1 19 15 18 2 20 16 19 2 21 17 20 1 22 17 18 1 23 19 21 1 24 19 22 1 25 20 22 2 26 21 23 1 27 24 21 1 28 23 25 2 29 23 26 1 30 24 27 1 31 24 28 1 32 26 28 1 33 27 29 1 34 27 30 1 35 4 31 1 36 6 32 1 37 10 33 1 38 12 34 1 39 13 35 1 40 15 36 1 41 20 37 1 42 22 38 1 43 24 39 1 44 27 40 1 45 28 41 1 46 28 42 1 47 29 43 1 48 29 44 1 49 29 45 1 50 30 46 1 51 30 47 1 52 30 48 1 @SUBSTRUCTURE 1 noname 1