@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3732 51 54 1 SMALL USER_CHARGES @ATOM 1 Br1 3.8478 7.1668 1.5200 Br 1 noname -0.0507 2 C1 3.0388 5.7849 2.4700 C.2 1 noname -0.0249 3 C2 1.9838 5.0530 1.8920 C.2 1 noname -0.0323 4 C3 3.4777 5.4700 3.7700 C.2 1 noname -0.0570 5 C4 1.3708 4.0011 2.5991 C.2 1 noname -0.0232 6 C5 2.8607 4.4321 4.4880 C.2 1 noname -0.0547 7 N1 0.3408 3.3502 2.0011 N.3 1 noname 0.0076 8 C6 1.8087 3.7042 3.9070 C.2 1 noname -0.0552 9 C7 0.1418 2.0023 1.9652 C.2 1 noname 0.0549 10 N2 1.0257 1.1534 2.5512 N.2 1 noname -0.2318 11 C8 -0.9841 1.4684 1.3012 C.2 1 noname 0.0053 12 C9 0.8756 -0.1904 2.5312 C.2 1 noname 0.0592 13 C10 -1.1172 0.0585 1.2933 C.2 1 noname 0.0055 14 C11 -1.9611 2.2594 0.6623 C.2 1 noname -0.0043 15 N3 -0.1953 -0.7243 1.9023 N.2 1 noname -0.2503 16 C12 1.8625 -1.0483 3.1852 C.3 1 noname 0.0673 17 C13 -2.2212 -0.5174 0.6434 C.2 1 noname 0.0387 18 C14 -3.0451 1.6334 0.0254 C.2 1 noname 0.0343 19 N4 -3.1362 0.2785 0.0384 N.2 1 noname -0.2509 20 N5 -3.9791 2.3894 -0.5855 N.3 1 noname -0.1072 21 C15 -5.1111 1.8435 -1.2424 C.3 1 noname 0.0142 22 C16 -5.9751 2.9765 -1.8163 C.3 1 noname 0.0114 23 N6 -6.2321 4.0515 -0.8323 N.3 1 noname -0.2974 24 C17 -7.0491 3.5656 0.2996 C.3 1 noname 0.0219 25 C18 -6.9252 5.1735 -1.5002 C.3 1 noname 0.0219 26 C19 -7.3042 4.7096 1.2926 C.3 1 noname 0.0595 27 C20 -7.1782 6.3115 -0.5012 C.3 1 noname 0.0595 28 O1 -7.9082 5.8075 0.6137 O.3 1 noname -0.3786 29 H1 1.6608 5.2800 0.9501 H 1 noname 0.0651 30 H2 4.2406 5.9940 4.2010 H 1 noname 0.0634 31 H3 3.1737 4.2102 5.4330 H 1 noname 0.0623 32 H4 -0.2911 3.8992 1.5132 H 1 noname 0.1357 33 H5 1.3577 2.9623 4.4431 H 1 noname 0.0639 34 H6 -1.8902 3.2773 0.6563 H 1 noname 0.0664 35 H7 1.5805 -2.0962 3.0772 H 1 noname 0.0312 36 H8 2.8394 -0.8892 2.7283 H 1 noname 0.0312 37 H9 1.9125 -0.7973 4.2452 H 1 noname 0.0312 38 H10 -2.3372 -1.5312 0.6244 H 1 noname 0.0863 39 H11 -3.8841 3.3554 -0.5634 H 1 noname 0.1296 40 H12 -4.7882 1.1966 -2.0593 H 1 noname 0.0445 41 H13 -5.7021 1.2536 -0.5394 H 1 noname 0.0445 42 H14 -5.4432 3.4005 -2.6702 H 1 noname 0.0444 43 H15 -6.9191 2.5586 -2.1712 H 1 noname 0.0444 44 H16 -6.5252 2.7707 0.8286 H 1 noname 0.0454 45 H17 -8.0051 3.1837 -0.0633 H 1 noname 0.0454 46 H18 -7.8811 4.8365 -1.9052 H 1 noname 0.0454 47 H19 -6.3083 5.5555 -2.3152 H 1 noname 0.0454 48 H20 -7.9692 4.3636 2.0846 H 1 noname 0.0579 49 H21 -6.3583 5.0276 1.7326 H 1 noname 0.0579 50 H22 -6.2243 6.7195 -0.1632 H 1 noname 0.0579 51 H23 -7.7542 7.0995 -0.9852 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 16 1 22 13 17 2 23 13 15 1 24 14 18 1 25 14 34 1 26 16 35 1 27 16 36 1 28 16 37 1 29 17 19 1 30 17 38 1 31 18 20 1 32 18 19 2 33 20 21 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