@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3707 53 55 1 SMALL USER_CHARGES @ATOM 1 Br1 -3.1370 8.5303 6.1009 Br 1 noname -0.0507 2 C1 -2.1840 7.3264 5.0489 C.2 1 noname -0.0249 3 C2 -2.8660 6.4535 4.1810 C.2 1 noname -0.0323 4 C3 -0.7791 7.2814 5.1220 C.2 1 noname -0.0570 5 C4 -2.1511 5.5425 3.3720 C.2 1 noname -0.0232 6 C5 -0.0632 6.3645 4.3350 C.2 1 noname -0.0547 7 N1 -2.7521 4.6576 2.5361 N.3 1 noname 0.0078 8 C6 -0.7481 5.4965 3.4681 C.2 1 noname -0.0552 9 C7 -3.8041 4.8986 1.7042 C.2 1 noname 0.0600 10 N2 -4.3702 6.1316 1.6312 N.2 1 noname -0.2180 11 C8 -4.3132 3.8637 0.8902 C.2 1 noname 0.0184 12 C9 -5.4122 6.4127 0.8173 C.2 1 noname 0.0598 13 C10 -5.4062 4.1837 0.0482 C.2 1 noname 0.0105 14 C11 -3.7932 2.5527 0.8802 C.2 1 noname -0.0010 15 N3 -5.9212 5.4357 0.0343 N.2 1 noname -0.2370 16 C12 -5.9492 3.1828 -0.7726 C.2 1 noname 0.0390 17 C13 -4.3722 1.5888 0.0393 C.2 1 noname 0.0347 18 N4 -5.4223 1.9338 -0.7495 N.2 1 noname -0.2508 19 N5 -3.8783 0.3369 0.0394 N.3 1 noname -0.1063 20 C14 -4.4233 -0.7180 -0.7375 C.3 1 noname 0.0288 21 C15 -3.6513 -2.0259 -0.4844 C.3 1 noname 0.0796 22 O1 -4.1884 -3.0358 -1.3274 O.3 1 noname -0.3903 23 C16 -3.7744 -2.4898 0.9795 C.3 1 noname 0.0256 24 N6 -3.1104 -1.5418 1.9035 N.3 1 noname -0.3012 25 C17 -1.6525 -1.7807 1.9666 C.3 1 noname -0.0045 26 C18 -3.7234 -1.5828 3.2486 C.3 1 noname -0.0045 27 C19 -0.9206 -0.4867 2.3486 C.3 1 noname -0.0524 28 C20 -4.9995 -0.7297 3.2716 C.3 1 noname -0.0524 29 H1 -3.8860 6.4735 4.1370 H 1 noname 0.0651 30 H2 -0.2721 7.9084 5.7480 H 1 noname 0.0634 31 H3 0.9547 6.3285 4.3931 H 1 noname 0.0623 32 H4 -2.3612 3.7716 2.4972 H 1 noname 0.1357 33 H5 -0.2182 4.8316 2.9022 H 1 noname 0.0639 34 H6 -5.8102 7.3517 0.7943 H 1 noname 0.1062 35 H7 -3.0062 2.2938 1.4783 H 1 noname 0.0664 36 H8 -6.7382 3.3908 -1.3855 H 1 noname 0.0863 37 H9 -3.1293 0.1359 0.6224 H 1 noname 0.1297 38 H10 -5.4723 -0.8660 -0.4755 H 1 noname 0.0459 39 H11 -4.3523 -0.4649 -1.7964 H 1 noname 0.0459 40 H12 -2.6034 -1.8798 -0.7444 H 1 noname 0.0627 41 H13 -3.7384 -3.9038 -1.2563 H 1 noname 0.2105 42 H14 -4.8364 -2.5688 1.2115 H 1 noname 0.0457 43 H15 -3.3314 -3.4818 1.0855 H 1 noname 0.0457 44 H16 -1.4245 -2.5627 2.6936 H 1 noname 0.0427 45 H17 -1.2745 -2.0947 0.9936 H 1 noname 0.0427 46 H18 -3.9605 -2.6107 3.5286 H 1 noname 0.0427 47 H19 -3.0425 -1.1707 3.9926 H 1 noname 0.0427 48 H20 0.1543 -0.6627 2.3347 H 1 noname 0.0243 49 H21 -1.1646 0.2952 1.6296 H 1 noname 0.0243 50 H22 -1.2146 -0.1627 3.3466 H 1 noname 0.0243 51 H23 -5.4205 -0.7387 4.2766 H 1 noname 0.0243 52 H24 -4.7555 0.2962 2.9937 H 1 noname 0.0243 53 H25 -5.7365 -1.1247 2.5736 H 1 noname 0.0243 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 29 1 6 4 6 2 7 4 30 1 8 5 7 1 9 5 8 2 10 6 8 1 11 6 31 1 12 7 9 1 13 7 32 1 14 8 33 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 34 1 22 13 16 2 23 13 15 1 24 14 17 1 25 14 35 1 26 16 18 1 27 16 36 1 28 17 19 1 29 17 18 2 30 19 20 1 31 19 37 1 32 20 21 1 33 20 38 1 34 20 39 1 35 21 22 1 36 21 23 1 37 21 40 1 38 22 41 1 39 23 24 1 40 23 42 1 41 23 43 1 42 24 25 1 43 24 26 1 44 25 27 1 45 25 44 1 46 25 45 1 47 26 28 1 48 26 46 1 49 26 47 1 50 27 48 1 51 27 49 1 52 27 50 1 53 28 51 1 54 28 52 1 55 28 53 1 @SUBSTRUCTURE 1 noname 1