@MOLECULE 76972366 46 48 1 SMALL USER_CHARGES @ATOM 1 Br1 -1.3952 0.7687 1.9213 Br 1 noname -0.0500 2 Br2 4.1199 -0.5589 2.4913 Br 1 noname -0.0507 3 O1 -2.2397 2.4840 -1.8780 O.3 1 noname -0.1867 4 O2 -4.3930 2.6150 0.7042 O.2 1 noname -0.2859 5 N1 -1.2583 6.0151 2.3780 N.3 1 noname -0.3080 6 N2 -3.4932 4.4989 -0.1170 N.3 1 noname -0.0693 7 N3 -1.6132 1.8870 -0.9553 N.2 1 noname -0.1821 8 N4 0.3797 3.1636 -3.0063 N.2 1 noname -0.1914 9 N5 2.6051 2.9251 -3.7693 N.2 1 noname -0.2105 10 C1 1.9119 1.0278 -0.6436 C.2 1 noname 0.0103 11 C2 0.6066 1.1272 -0.1004 C.2 1 noname 0.0220 12 C3 1.8986 1.6765 -1.8664 C.2 1 noname 0.0515 13 C4 -0.3459 1.7642 -1.0212 C.2 1 noname 0.0697 14 C5 0.6168 2.2189 -2.0475 C.2 1 noname 0.0572 15 C6 -1.6637 5.5057 1.0689 C.3 1 noname 0.0106 16 C7 -3.1022 4.9901 1.1455 C.3 1 noname 0.0155 17 C8 -3.6279 2.4915 -1.5795 C.3 1 noname 0.1581 18 C9 3.0056 0.4927 0.0960 C.2 1 noname -0.0019 19 C10 0.3245 0.6957 1.2243 C.2 1 noname 0.0218 20 C11 -3.8604 3.2174 -0.2529 C.2 1 noname 0.0534 21 C12 2.9089 2.0038 -2.8052 C.2 1 noname 0.0341 22 C13 2.7369 0.0996 1.4414 C.2 1 noname 0.0033 23 C14 1.4220 0.2031 1.9968 C.2 1 noname 0.0076 24 C15 -4.3510 3.1805 -2.6445 C.3 1 noname -0.0273 25 C16 0.1163 6.5078 2.3048 C.3 1 noname -0.0136 26 C17 -1.3387 4.9400 3.3655 C.3 1 noname -0.0136 27 C18 1.3784 3.5363 -3.8729 C.2 1 noname 0.0598 28 H1 -1.6038 6.3073 0.3327 H 1 noname 0.0443 29 H2 -1.0011 4.6918 0.7747 H 1 noname 0.0443 30 H3 -3.7647 5.8040 1.4398 H 1 noname 0.0446 31 H4 -3.1621 4.1885 1.8817 H 1 noname 0.0446 32 H5 -3.9881 1.4658 -1.5005 H 1 noname 0.0727 33 H6 3.9339 0.3956 -0.3153 H 1 noname 0.0641 34 H7 -3.4963 5.0886 -0.8871 H 1 noname 0.1311 35 H8 3.8300 1.5676 -2.7632 H 1 noname 0.0847 36 H9 1.2646 -0.0804 2.9639 H 1 noname 0.0646 37 H10 -5.4166 3.1862 -2.4154 H 1 noname 0.0263 38 H11 -4.1854 2.6633 -3.5896 H 1 noname 0.0263 39 H12 -3.9908 4.2062 -2.7236 H 1 noname 0.0263 40 H13 -1.0364 5.3197 4.3415 H 1 noname 0.0394 41 H14 -2.3635 4.5726 3.4200 H 1 noname 0.0394 42 H15 -0.6761 4.1260 3.0712 H 1 noname 0.0394 43 H16 0.4185 6.8875 3.2808 H 1 noname 0.0394 44 H17 0.1762 7.3093 1.5686 H 1 noname 0.0394 45 H18 0.7788 5.6939 2.0106 H 1 noname 0.0394 46 H19 1.2127 4.2529 -4.5796 H 1 noname 0.1061 @BOND 1 1 19 1 2 2 22 1 3 3 7 1 4 17 3 1 5 4 20 2 6 5 15 1 7 5 25 1 8 5 26 1 9 6 16 1 10 6 20 1 11 6 34 1 12 7 13 2 13 8 14 2 14 8 27 1 15 9 21 1 16 9 27 2 17 10 11 1 18 10 12 1 19 10 18 2 20 11 13 1 21 11 19 2 22 12 14 1 23 12 21 2 24 13 14 1 25 15 16 1 26 15 28 1 27 15 29 1 28 16 30 1 29 16 31 1 30 17 20 1 31 17 24 1 32 17 32 1 33 18 22 1 34 18 33 1 35 19 23 1 36 21 35 1 37 22 23 2 38 23 36 1 39 24 37 1 40 24 38 1 41 24 39 1 42 25 43 1 43 25 44 1 44 25 45 1 45 26 40 1 46 26 41 1 47 26 42 1 48 27 46 1 @SUBSTRUCTURE 1 noname 1