@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3626 45 48 1 SMALL USER_CHARGES @ATOM 1 Br1 7.0092 6.2090 2.6577 Br 1 noname -0.0507 2 C1 5.8602 6.2600 1.1927 C.2 1 noname -0.0249 3 C2 4.7491 5.3971 1.1358 C.2 1 noname -0.0324 4 C3 6.0951 7.1661 0.1418 C.2 1 noname -0.0570 5 C4 3.8760 5.4251 0.0268 C.2 1 noname -0.0232 6 C5 5.2211 7.2101 -0.9561 C.2 1 noname -0.0547 7 N1 2.7740 4.6362 -0.0661 N.3 1 noname 0.0063 8 C6 4.1140 6.3472 -1.0101 C.2 1 noname -0.0552 9 C7 2.6989 3.3042 0.2109 C.2 1 noname 0.0490 10 N2 3.7989 2.6162 0.6119 N.2 1 noname -0.2291 11 C8 1.4729 2.6162 0.0689 C.2 1 noname -0.0013 12 C9 3.7749 1.2932 0.8900 C.2 1 noname 0.0528 13 C10 1.4749 1.2232 0.3680 C.2 1 noname 0.0567 14 C11 0.2728 3.2443 -0.3449 C.2 1 noname 0.0101 15 N3 2.6148 0.6123 0.7650 N.2 1 noname -0.2392 16 C12 0.2938 0.4602 0.2560 C.2 1 noname 0.0177 17 C13 -0.8862 2.4603 -0.4469 C.2 1 noname 0.0075 18 C14 -0.8832 1.1033 -0.1588 C.2 1 noname -0.0324 19 C15 -2.1882 2.7654 -0.8039 C.2 1 noname 0.0281 20 N4 -2.1372 0.6504 -0.3488 N.3 1 noname -0.0056 21 N5 -2.9083 1.6304 -0.7238 N.2 1 noname -0.2898 22 C16 -2.5973 -0.6825 -0.1648 C.3 1 noname -0.0185 23 C17 -2.0543 -1.6135 -1.2627 C.3 1 noname 0.0154 24 N6 -2.6884 -2.9475 -1.2057 N.3 1 noname -0.3077 25 C18 -2.2424 -3.7025 -0.0186 C.3 1 noname -0.0136 26 C19 -2.3424 -3.7085 -2.4206 C.3 1 noname -0.0136 27 H1 4.5690 4.7481 1.9038 H 1 noname 0.0651 28 H2 6.8961 7.7982 0.1708 H 1 noname 0.0634 29 H3 5.3880 7.8712 -1.7150 H 1 noname 0.0623 30 H4 1.9699 5.0592 -0.4061 H 1 noname 0.1357 31 H5 3.4819 6.3892 -1.8111 H 1 noname 0.0639 32 H6 4.6248 0.8153 1.1900 H 1 noname 0.1062 33 H7 0.2388 4.2413 -0.5619 H 1 noname 0.0638 34 H8 0.2928 -0.5366 0.4731 H 1 noname 0.0666 35 H9 -2.5412 3.6834 -1.0748 H 1 noname 0.0863 36 H10 -2.2914 -1.0375 0.8192 H 1 noname 0.0503 37 H11 -3.6874 -0.6945 -0.2157 H 1 noname 0.0503 38 H12 -2.2804 -1.1545 -2.2277 H 1 noname 0.0447 39 H13 -0.9714 -1.7095 -1.1697 H 1 noname 0.0447 40 H14 -2.6685 -4.7064 -0.0385 H 1 noname 0.0394 41 H15 -1.1535 -3.7784 -0.0016 H 1 noname 0.0394 42 H16 -2.5825 -3.2074 0.8904 H 1 noname 0.0394 43 H17 -2.8235 -4.6874 -2.3916 H 1 noname 0.0394 44 H18 -2.6975 -3.1754 -3.3026 H 1 noname 0.0394 45 H19 -1.2614 -3.8414 -2.4926 H 1 noname 0.0394 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 27 1 6 4 6 2 7 4 28 1 8 5 7 1 9 5 8 2 10 6 8 1 11 6 29 1 12 7 9 1 13 7 30 1 14 8 31 1 15 9 10 2 16 9 11 1 17 10 12 1 18 11 13 1 19 11 14 2 20 12 15 2 21 12 32 1 22 13 16 2 23 13 15 1 24 14 17 1 25 14 33 1 26 16 18 1 27 16 34 1 28 17 19 1 29 17 18 2 30 18 20 1 31 19 21 2 32 19 35 1 33 20 22 1 34 20 21 1 35 22 23 1 36 22 36 1 37 22 37 1 38 23 24 1 39 23 38 1 40 23 39 1 41 24 25 1 42 24 26 1 43 25 40 1 44 25 41 1 45 25 42 1 46 26 43 1 47 26 44 1 48 26 45 1 @SUBSTRUCTURE 1 noname 1