@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3354 52 55 1 SMALL USER_CHARGES @ATOM 1 Se1 0.0000 0.0000 0.0000 Se 1 noname -0.0507 2 Se2 -1.5444 0.0120 0.0000 Se 1 noname -0.0507 3 C1 1.5203 0.0120 0.0000 C.2 1 noname -0.0222 4 C2 -3.0890 0.0240 0.0000 C.2 1 noname -0.0222 5 N1 1.9185 -1.4480 0.0000 N.3 1 noname -0.0106 6 C3 2.7873 0.8687 0.0000 C.2 1 noname 0.0372 7 N2 -4.0060 -1.2066 0.0000 N.3 1 noname -0.0106 8 C4 -4.0060 1.2790 0.0000 C.2 1 noname 0.0372 9 C5 3.4389 -1.4962 0.0000 C.2 1 noname -0.0622 10 C6 0.9532 -2.6425 0.0000 C.3 1 noname -0.0542 11 C7 3.9818 -0.0723 0.0000 C.2 1 noname -0.0031 12 C8 2.8356 2.4132 0.0000 C.2 1 noname 0.0280 13 C9 -5.4781 -0.7239 0.0000 C.2 1 noname -0.0622 14 C10 -3.5474 -2.6546 0.0000 C.3 1 noname -0.0542 15 C11 -5.4781 0.8205 0.0000 C.2 1 noname -0.0031 16 C12 -3.5474 2.7511 0.0000 C.2 1 noname 0.0280 17 C13 4.4042 -2.6667 0.0000 C.2 1 noname -0.0405 18 C14 5.4781 0.1931 0.0000 C.2 1 noname -0.0321 19 O1 1.4962 3.1855 0.0000 O.2 1 noname -0.2927 20 N3 3.9095 3.5113 0.0000 N.3 1 noname -0.0771 21 C15 -6.8175 -1.4841 0.0000 C.2 1 noname -0.0405 22 C16 -6.8175 1.5927 0.0000 C.2 1 noname -0.0321 23 O2 -2.0634 3.0769 0.0000 O.2 1 noname -0.2927 24 N4 -4.5851 3.8974 0.0000 N.3 1 noname -0.0771 25 C17 5.9004 -2.4012 0.0000 C.2 1 noname -0.0507 26 C18 6.4435 -0.9774 0.0000 C.2 1 noname -0.0529 27 C19 3.4992 5.0075 0.0000 C.3 1 noname -0.0085 28 C20 -8.1568 -0.7119 0.0000 C.2 1 noname -0.0507 29 C21 -8.1568 0.8326 0.0000 C.2 1 noname -0.0529 30 C22 -4.5972 5.4419 0.0000 C.3 1 noname -0.0085 31 H1 -0.2446 -1.6746 0.0000 H 1 noname 0.0436 32 H2 -0.0147 -3.8403 0.0000 H 1 noname 0.0436 33 H3 2.1510 -3.6104 0.0000 H 1 noname 0.0436 34 H4 -5.0156 -3.1195 0.0000 H 1 noname 0.0436 35 H5 -3.0825 -4.1227 0.0000 H 1 noname 0.0436 36 H6 -2.0793 -2.1897 0.0000 H 1 noname 0.0436 37 H7 3.8721 -4.1118 0.0000 H 1 noname 0.0642 38 H8 6.0102 1.6382 0.0000 H 1 noname 0.0629 39 H9 5.4004 3.1254 0.0000 H 1 noname 0.1309 40 H10 -6.8228 -3.0241 0.0000 H 1 noname 0.0642 41 H11 -6.8123 3.1327 0.0000 H 1 noname 0.0629 42 H12 -6.0200 3.3380 0.0000 H 1 noname 0.1309 43 H13 6.8819 -3.5879 0.0000 H 1 noname 0.0623 44 H14 7.9631 -0.7280 0.0000 H 1 noname 0.0622 45 H15 4.9844 5.4147 0.0000 H 1 noname 0.0396 46 H16 3.0920 6.4927 0.0000 H 1 noname 0.0396 47 H17 2.0141 4.6002 0.0000 H 1 noname 0.0396 48 H18 -9.4903 -1.4822 0.0000 H 1 noname 0.0623 49 H19 -9.4877 1.6075 0.0000 H 1 noname 0.0622 50 H20 -3.0573 5.4539 0.0000 H 1 noname 0.0396 51 H21 -4.6093 6.9818 0.0000 H 1 noname 0.0396 52 H22 -6.1372 5.4298 0.0000 H 1 noname 0.0396 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 3 6 2 6 4 7 1 7 4 8 2 8 5 9 1 9 5 10 1 10 6 11 1 11 6 12 1 12 7 13 1 13 7 14 1 14 8 15 1 15 8 16 1 16 9 17 1 17 9 11 2 18 11 18 1 19 12 19 2 20 12 20 1 21 13 21 1 22 13 15 2 23 15 22 1 24 16 23 2 25 16 24 1 26 17 25 2 27 18 26 2 28 20 27 1 29 21 28 2 30 22 29 2 31 24 30 1 32 25 26 1 33 28 29 1 34 10 31 1 35 10 32 1 36 10 33 1 37 14 34 1 38 14 35 1 39 14 36 1 40 17 37 1 41 18 38 1 42 20 39 1 43 21 40 1 44 22 41 1 45 24 42 1 46 25 43 1 47 26 44 1 48 27 45 1 49 27 46 1 50 27 47 1 51 28 48 1 52 29 49 1 53 30 50 1 54 30 51 1 55 30 52 1 @SUBSTRUCTURE 1 noname 1