@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3782 39 42 1 SMALL USER_CHARGES @ATOM 1 Br1 5.8339 -0.6271 3.6771 Br 1 noname -0.0507 2 C1 5.2768 0.1148 2.0632 C.2 1 noname -0.0248 3 C2 3.9098 0.3638 1.8333 C.2 1 noname -0.0321 4 C3 6.2208 0.4349 1.0693 C.2 1 noname -0.0568 5 C4 3.4768 0.9179 0.6083 C.2 1 noname -0.0232 6 C5 5.7987 1.0039 -0.1436 C.2 1 noname -0.0547 7 N1 2.1757 1.1970 0.3364 N.3 1 noname 0.0095 8 C6 4.4337 1.2479 -0.3695 C.2 1 noname -0.0550 9 C7 1.1037 0.4160 0.6234 C.2 1 noname 0.0589 10 N2 1.2066 -0.7898 1.2455 N.2 1 noname -0.2170 11 C8 -0.1713 0.8631 0.2515 C.2 1 noname 0.0348 12 C9 0.1266 -1.5658 1.5215 C.2 1 noname 0.0535 13 S1 -0.5523 2.3521 -0.5524 S.3 1 noname -0.1992 14 C10 -1.2663 0.0511 0.5445 C.2 1 noname 0.0563 15 N3 -1.1113 -1.1407 1.1696 N.2 1 noname -0.2370 16 C11 -2.2173 1.8711 -0.4903 C.2 1 noname 0.0408 17 C12 -2.4513 0.6332 0.1176 C.2 1 noname 0.0325 18 C13 -3.2894 2.6212 -1.0003 C.2 1 noname 0.0322 19 C14 -3.7554 0.1243 0.2407 C.2 1 noname 0.0249 20 C15 -4.6014 2.1193 -0.8972 C.2 1 noname 0.0519 21 C16 -4.8374 0.8783 -0.2542 C.2 1 noname 0.0494 22 O1 -5.6074 2.8693 -1.4242 O.3 1 noname -0.2642 23 O2 -6.0875 0.3654 -0.0952 O.3 1 noname -0.2647 24 C17 -6.3855 2.3354 -2.4991 C.3 1 noname 0.0424 25 C18 -7.0435 1.0874 0.6868 C.3 1 noname 0.0424 26 H1 3.2258 0.1469 2.5593 H 1 noname 0.0651 27 H2 7.2147 0.2599 1.2223 H 1 noname 0.0634 28 H3 6.4846 1.2400 -0.8605 H 1 noname 0.0623 29 H4 1.9997 2.0150 -0.1545 H 1 noname 0.1357 30 H5 4.1387 1.6640 -1.2545 H 1 noname 0.0639 31 H6 0.2475 -2.4637 1.9906 H 1 noname 0.1062 32 H7 -3.1164 3.5202 -1.4512 H 1 noname 0.0666 33 H8 -3.9214 -0.7756 0.6927 H 1 noname 0.0658 34 H9 -7.1095 3.0864 -2.8140 H 1 noname 0.0535 35 H10 -5.7405 2.0914 -3.3450 H 1 noname 0.0535 36 H11 -6.9245 1.4405 -2.1851 H 1 noname 0.0535 37 H12 -7.9596 0.5015 0.7488 H 1 noname 0.0535 38 H13 -6.6596 1.2475 1.6958 H 1 noname 0.0535 39 H14 -7.2735 2.0505 0.2309 H 1 noname 0.0535 @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 23 25 1 37 24 34 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