@MOLECULE DB06414 43 45 1 SMALL USER_CHARGES @ATOM 1 Br1 0.0298 -1.2148 1.9529 Br 1 noname -0.0426 2 C1 0.1542 -0.0969 0.4754 C.2 1 noname 0.0285 3 C2 1.1894 -0.2206 -0.4976 C.2 1 noname 0.0946 4 C3 -0.7779 0.9528 0.2246 C.2 1 noname 0.0708 5 O1 2.1215 -1.1857 -0.3483 O.3 1 noname -0.1700 6 N1 1.2614 0.6181 -1.5829 N.2 1 noname -0.2266 7 N2 -0.6660 1.7676 -0.8754 N.2 1 noname -0.2458 8 N3 -1.7879 1.1490 1.0832 N.3 1 noname -0.1056 9 C4 3.1573 -0.7035 0.3708 C.2 1 noname -0.0009 10 C5 0.3462 1.6282 -1.8046 C.2 1 noname 0.0936 11 C6 4.2456 -1.5201 0.6555 C.2 1 noname -0.0085 12 C7 3.1356 0.6095 0.8264 C.2 1 noname -0.0085 13 N4 0.4359 2.4349 -2.8708 N.3 1 noname 0.0333 14 C8 5.3121 -1.0236 1.3959 C.2 1 noname -0.0229 15 C9 4.2684 -2.8992 0.1769 C.3 1 noname 0.0121 16 C10 4.2022 1.1059 1.5668 C.2 1 noname -0.0229 17 C11 1.9926 1.4672 0.5274 C.3 1 noname 0.0121 18 C12 1.1856 3.5018 -2.5618 C.2 1 noname -0.0169 19 C13 5.2904 0.2894 1.8515 C.2 1 noname -0.0156 20 C14 1.4219 4.4849 -3.5156 C.2 1 noname -0.0406 21 C15 1.7271 3.6253 -1.2876 C.2 1 noname -0.0406 22 C16 6.2817 0.7508 2.5397 C.1 1 noname 0.0575 23 C17 2.1995 5.5915 -3.1952 C.2 1 noname -0.0165 24 C18 2.5047 4.7319 -0.9671 C.2 1 noname -0.0165 25 N5 7.1626 1.1609 3.1512 N.1 1 noname -0.1843 26 C19 2.7410 5.7150 -1.9209 C.2 1 noname -0.0267 27 C20 3.4638 6.7436 -1.6230 C.1 1 noname 0.0543 28 N6 4.1061 7.6576 -1.3584 N.1 1 noname -0.1846 29 H1 -2.0017 2.0816 1.4068 H 1 noname 0.1258 30 H2 -2.3353 0.3643 1.4068 H 1 noname 0.1258 31 H3 0.0052 2.2652 -3.7684 H 1 noname 0.1373 32 H4 6.1655 -1.6640 1.6192 H 1 noname 0.0640 33 H5 4.2796 -3.5793 1.0287 H 1 noname 0.0280 34 H6 3.3814 -3.0888 -0.4276 H 1 noname 0.0280 35 H7 5.1611 -3.0593 -0.4276 H 1 noname 0.0280 36 H8 4.1851 2.1356 1.9241 H 1 noname 0.0640 37 H9 1.5398 1.8070 1.4588 H 1 noname 0.0280 38 H10 2.3265 2.3293 -0.0500 H 1 noname 0.0280 39 H11 1.2582 0.9056 -0.0500 H 1 noname 0.0280 40 H12 0.9973 4.3881 -4.5148 H 1 noname 0.0639 41 H13 1.5418 2.8543 -0.5396 H 1 noname 0.0639 42 H14 2.3848 6.3625 -3.9431 H 1 noname 0.0636 43 H15 2.9293 4.8287 0.0321 H 1 noname 0.0636 @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 4 8 1 8 5 9 1 9 6 10 2 10 7 10 1 11 9 11 2 12 9 12 1 13 10 13 1 14 11 14 1 15 11 15 1 16 12 16 2 17 12 17 1 18 13 18 1 19 14 19 2 20 16 19 1 21 18 20 2 22 18 21 1 23 19 22 1 24 20 23 1 25 21 24 2 26 22 25 3 27 23 26 2 28 24 26 1 29 26 27 1 30 27 28 3 31 8 29 1 32 8 30 1 33 13 31 1 34 14 32 1 35 15 33 1 36 15 34 1 37 15 35 1 38 16 36 1 39 17 37 1 40 17 38 1 41 17 39 1 42 20 40 1 43 21 41 1 44 23 42 1 45 24 43 1 @SUBSTRUCTURE 1 noname 1