@MOLECULE 122467 52 56 1 SMALL USER_CHARGES @ATOM 1 Cl1 -2.3379 -5.2940 1.9677 Cl 1 noname -0.0352 2 C1 -3.6140 -5.0404 3.0416 C.2 1 noname 0.0585 3 N1 -4.9010 -5.2952 2.6203 N.2 1 noname -0.2177 4 C2 -3.3294 -4.5744 4.3419 C.2 1 noname 0.0459 5 C3 -6.0134 -5.1213 3.4231 C.2 1 noname 0.0120 6 N2 -2.0865 -4.3205 4.7736 N.3 1 noname 0.0937 7 C4 -4.4827 -4.3995 5.1504 C.2 1 noname 0.0052 8 C5 -5.8408 -4.6521 4.7626 C.2 1 noname 0.0033 9 S1 -1.6963 -2.7195 4.4465 S 1 noname -0.0973 10 C6 -6.9415 -4.4454 5.6800 C.2 1 noname 0.0221 11 O1 -2.4182 -1.7722 5.4998 O.2 1 noname -0.1952 12 O2 -2.1796 -2.3453 2.9787 O.2 1 noname -0.1952 13 C7 0.0170 -2.5087 4.5607 C.2 1 noname 0.0164 14 N3 -6.8839 -4.0352 6.9788 N.3 1 noname -0.1521 15 C8 -8.3208 -4.6240 5.4138 C.2 1 noname 0.0383 16 C9 0.6929 -2.9181 5.7043 C.2 1 noname 0.0312 17 C10 0.7177 -1.9299 3.5090 C.2 1 noname 0.0312 18 C11 -5.8151 -3.7323 7.8220 C.2 1 noname 0.0684 19 C12 -8.1767 -3.9523 7.4487 C.2 1 noname 0.0494 20 N4 -9.0486 -4.3127 6.4996 N.2 1 noname -0.2162 21 C13 2.0695 -2.7487 5.7961 C.2 1 noname 0.0165 22 C14 2.0943 -1.7605 3.6008 C.2 1 noname 0.0165 23 O3 -4.6309 -3.8029 7.4281 O.2 1 noname -0.2611 24 N5 -6.1219 -3.3555 9.0959 N.3 1 noname 0.0370 25 C15 -8.5388 -3.5568 8.7648 C.2 1 noname 0.0159 26 C16 2.7702 -2.1699 4.7443 C.2 1 noname 0.0511 27 C17 -7.4032 -3.2596 9.5778 C.2 1 noname -0.0567 28 C18 -5.0597 -3.0460 9.9700 C.3 1 noname 0.0370 29 F1 4.0587 -2.0114 4.8302 F 1 noname -0.1621 30 C19 -4.7457 -1.6237 9.8699 C.2 1 noname -0.0483 31 C20 -3.4767 -1.2183 9.4733 C.2 1 noname -0.0529 32 C21 -5.7159 -0.6749 10.1712 C.2 1 noname -0.0529 33 C22 -3.1778 0.1358 9.3780 C.2 1 noname -0.0594 34 C23 -5.4170 0.6792 10.0759 C.2 1 noname -0.0594 35 C24 -4.1479 1.0846 9.6793 C.2 1 noname -0.0613 36 H1 -6.9973 -5.3475 3.0121 H 1 noname 0.0846 37 H2 -1.5988 -5.0910 5.2076 H 1 noname 0.1507 38 H3 -4.3093 -4.0374 6.1638 H 1 noname 0.0648 39 H4 -8.7707 -4.9623 4.4804 H 1 noname 0.0860 40 H5 0.1435 -3.3719 6.5290 H 1 noname 0.0640 41 H6 0.1877 -1.6088 2.6123 H 1 noname 0.0640 42 H7 2.5996 -3.0697 6.6928 H 1 noname 0.0653 43 H8 2.6438 -1.3066 2.7760 H 1 noname 0.0653 44 H9 -9.5701 -3.4892 9.1112 H 1 noname 0.0669 45 H10 -7.5200 -2.9448 10.6148 H 1 noname 0.0758 46 H11 -5.4334 -3.2267 10.9778 H 1 noname 0.0490 47 H12 -4.1940 -3.5971 9.6027 H 1 noname 0.0490 48 H13 -2.7159 -1.9623 9.2370 H 1 noname 0.0626 49 H14 -6.7110 -0.9928 10.4822 H 1 noname 0.0626 50 H15 -2.1826 0.4537 9.0670 H 1 noname 0.0622 51 H16 -6.1777 1.4232 10.3122 H 1 noname 0.0622 52 H17 -3.9135 2.1464 9.6046 H 1 noname 0.0622 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 2 7 5 8 2 8 6 9 1 9 7 8 1 10 8 10 1 11 9 11 2 12 9 12 2 13 9 13 1 14 10 14 1 15 10 15 2 16 13 16 2 17 13 17 1 18 14 18 1 19 14 19 1 20 15 20 1 21 16 21 1 22 17 22 2 23 18 23 2 24 18 24 1 25 19 25 1 26 19 20 2 27 21 26 2 28 22 26 1 29 24 27 1 30 24 28 1 31 25 27 2 32 26 29 1 33 28 30 1 34 30 31 2 35 30 32 1 36 31 33 1 37 32 34 2 38 33 35 2 39 34 35 1 40 5 36 1 41 6 37 1 42 7 38 1 43 15 39 1 44 16 40 1 45 17 41 1 46 21 42 1 47 22 43 1 48 25 44 1 49 27 45 1 50 28 46 1 51 28 47 1 52 31 48 1 53 32 49 1 54 33 50 1 55 34 51 1 56 35 52 1 @SUBSTRUCTURE 1 noname 1