@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3774 39 42 1 SMALL USER_CHARGES @ATOM 1 Br1 5.8393 -1.3454 3.5906 Br 1 noname -0.0507 2 C1 5.2302 -0.2464 2.2167 C.2 1 noname -0.0248 3 C2 3.9932 -0.5073 1.5978 C.2 1 noname -0.0322 4 C3 6.0072 0.8466 1.7898 C.2 1 noname -0.0568 5 C4 3.5202 0.3257 0.5588 C.2 1 noname -0.0232 6 C5 5.5511 1.6696 0.7468 C.2 1 noname -0.0547 7 N1 2.3481 0.1057 -0.0911 N.3 1 noname 0.0087 8 C6 4.3151 1.4057 0.1318 C.2 1 noname -0.0550 9 C7 1.1621 -0.2271 0.4779 C.2 1 noname 0.0531 10 N2 0.9970 -0.3790 1.8200 N.2 1 noname -0.2172 11 C8 0.0480 -0.4121 -0.3520 C.2 1 noname 0.0348 12 C9 -0.1969 -0.7060 2.3780 C.2 1 noname 0.0563 13 S1 0.0090 -0.2700 -2.0799 S.3 1 noname -0.2114 14 C10 -1.1679 -0.7480 0.2430 C.2 1 noname 0.0586 15 N3 -1.2800 -0.8910 1.5841 N.2 1 noname -0.2447 16 C11 -1.6760 -0.6719 -1.9978 C.2 1 noname 0.0350 17 C12 -2.1659 -0.8989 -0.7088 C.2 1 noname 0.0280 18 C13 -2.5301 -0.7769 -3.1068 C.2 1 noname 0.0087 19 C14 -3.5140 -1.2328 -0.5008 C.2 1 noname 0.0330 20 C15 -3.8901 -1.1108 -2.9257 C.2 1 noname 0.0394 21 C16 -4.3771 -1.3388 -1.6097 C.2 1 noname 0.0407 22 N4 -4.6302 -1.1878 -4.0647 N.3 1 noname -0.1259 23 F1 -5.6201 -1.6507 -1.3707 F 1 noname -0.1596 24 C17 -6.0102 -1.5087 -4.1456 C.3 1 noname -0.0028 25 C18 -6.4493 -1.4937 -5.6136 C.3 1 noname -0.0523 26 H1 3.4342 -1.3073 1.8958 H 1 noname 0.0651 27 H2 6.9061 1.0476 2.2298 H 1 noname 0.0634 28 H3 6.1171 2.4587 0.4349 H 1 noname 0.0623 29 H4 2.3491 0.2458 -1.0500 H 1 noname 0.1357 30 H5 3.9941 2.0067 -0.6280 H 1 noname 0.0639 31 H6 -0.2780 -0.8120 3.3901 H 1 noname 0.1062 32 H7 -2.1601 -0.6088 -4.0427 H 1 noname 0.0655 33 H8 -3.8640 -1.3968 0.4452 H 1 noname 0.0661 34 H9 -4.1732 -1.0077 -4.9006 H 1 noname 0.1281 35 H10 -6.1893 -2.5037 -3.7356 H 1 noname 0.0429 36 H11 -6.6003 -0.7727 -3.5946 H 1 noname 0.0429 37 H12 -7.5093 -1.7406 -5.6776 H 1 noname 0.0243 38 H13 -6.2853 -0.5036 -6.0385 H 1 noname 0.0243 39 H14 -5.8753 -2.2306 -6.1775 H 1 noname 0.0243 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 26 1 6 4 6 2 7 4 27 1 8 5 7 1 9 5 8 2 10 6 8 1 11 6 28 1 12 7 9 1 13 7 29 1 14 8 30 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 31 1 22 13 16 1 23 14 17 1 24 14 15 1 25 16 18 1 26 16 17 2 27 17 19 1 28 18 20 2 29 18 32 1 30 19 21 2 31 19 33 1 32 20 22 1 33 20 21 1 34 21 23 1 35 22 24 1 36 22 34 1 37 24 25 1 38 24 35 1 39 24 36 1 40 25 37 1 41 25 38 1 42 25 39 1 @SUBSTRUCTURE 1 noname 1