@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3711 51 54 1 SMALL USER_CHARGES @ATOM 1 Br1 -0.7163 9.5202 3.8545 Br 1 noname -0.0507 2 C1 -1.4543 7.8782 4.3275 C.2 1 noname -0.0249 3 C2 -1.9744 7.0253 3.3356 C.2 1 noname -0.0323 4 C3 -1.4924 7.4823 5.6775 C.2 1 noname -0.0570 5 C4 -2.5454 5.7824 3.6856 C.2 1 noname -0.0232 6 C5 -2.0424 6.2394 6.0316 C.2 1 noname -0.0547 7 N1 -3.0395 4.9105 2.7697 N.3 1 noname 0.0078 8 C6 -2.5615 5.3914 5.0386 C.2 1 noname -0.0552 9 C7 -3.8425 5.2095 1.7108 C.2 1 noname 0.0600 10 N2 -4.2485 6.4855 1.4828 N.2 1 noname -0.2180 11 C8 -4.2805 4.1866 0.8399 C.2 1 noname 0.0184 12 C9 -5.0535 6.8266 0.4509 C.2 1 noname 0.0598 13 C10 -5.1236 4.5706 -0.2309 C.2 1 noname 0.0103 14 C11 -3.9206 2.8307 0.9869 C.2 1 noname -0.0012 15 N3 -5.4846 5.8647 -0.3959 N.2 1 noname -0.2371 16 C12 -5.5836 3.5867 -1.1208 C.2 1 noname 0.0389 17 C13 -4.4056 1.8857 0.0670 C.2 1 noname 0.0346 18 N4 -5.2137 2.2938 -0.9448 N.2 1 noname -0.2510 19 N5 -4.0596 0.5888 0.2010 N.3 1 noname -0.1080 20 C14 -4.5047 -0.4210 -0.6898 C.3 1 noname 0.0026 21 C15 -3.9068 -1.7719 -0.2708 C.3 1 noname -0.0273 22 C16 -4.3048 -2.8838 -1.2567 C.3 1 noname -0.0004 23 N6 -5.7688 -2.9898 -1.4346 N.3 1 noname -0.2986 24 C17 -6.0578 -3.8907 -2.5696 C.3 1 noname 0.0219 25 C18 -6.4248 -3.5057 -0.2136 C.3 1 noname 0.0219 26 C19 -7.5739 -3.9986 -2.7855 C.3 1 noname 0.0595 27 C20 -7.9399 -3.6217 -0.4365 C.3 1 noname 0.0595 28 O1 -8.1929 -4.4356 -1.5785 O.3 1 noname -0.3786 29 H1 -1.9364 7.3034 2.3547 H 1 noname 0.0651 30 H2 -1.1184 8.0914 6.4076 H 1 noname 0.0634 31 H3 -2.0645 5.9515 7.0096 H 1 noname 0.0623 32 H4 -2.8345 3.9746 2.9128 H 1 noname 0.1357 33 H5 -2.9565 4.4895 5.3057 H 1 noname 0.0639 34 H6 -5.3336 7.7976 0.3140 H 1 noname 0.1062 35 H7 -3.3127 2.5287 1.7489 H 1 noname 0.0664 36 H8 -6.1927 3.8398 -1.8998 H 1 noname 0.0863 37 H9 -3.4777 0.3369 0.9340 H 1 noname 0.1296 38 H10 -5.5947 -0.4819 -0.6607 H 1 noname 0.0433 39 H11 -4.1837 -0.1859 -1.7057 H 1 noname 0.0433 40 H12 -2.8188 -1.6919 -0.2617 H 1 noname 0.0293 41 H13 -4.2438 -2.0269 0.7331 H 1 noname 0.0293 42 H14 -3.8448 -2.6488 -2.2186 H 1 noname 0.0431 43 H15 -3.9008 -3.8338 -0.9047 H 1 noname 0.0431 44 H16 -5.6039 -3.4967 -3.4795 H 1 noname 0.0454 45 H17 -5.6539 -4.8856 -2.3725 H 1 noname 0.0454 46 H18 -6.0249 -4.4896 0.0414 H 1 noname 0.0454 47 H19 -6.2569 -2.8257 0.6203 H 1 noname 0.0454 48 H20 -7.9719 -3.0246 -3.0714 H 1 noname 0.0579 49 H21 -7.7799 -4.7176 -3.5794 H 1 noname 0.0579 50 H22 -8.3609 -2.6276 -0.5945 H 1 noname 0.0579 51 H23 -8.4039 -4.0726 0.4394 H 1 noname 0.0579 @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 40 1 37 21 41 1 38 22 23 1 39 22 42 1 40 22 43 1 41 23 24 1 42 23 25 1 43 24 26 1 44 24 44 1 45 24 45 1 46 25 27 1 47 25 46 1 48 25 47 1 49 26 28 1 50 26 48 1 51 26 49 1 52 27 28 1 53 27 50 1 54 27 51 1 @SUBSTRUCTURE 1 noname 1