@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3361 82 87 1 SMALL USER_CHARGES @ATOM 1 Se1 0.0000 0.0000 0.0000 Se 1 noname -0.0619 2 Se2 1.5254 0.0121 0.0000 Se 1 noname -0.0619 3 C1 -1.5496 0.0121 0.0000 C.2 1 noname -0.0614 4 C2 3.0509 0.0242 0.0000 C.2 1 noname -0.0614 5 N1 -2.4698 -1.2228 0.0000 N.3 1 noname -0.0419 6 C3 -2.4698 1.2712 0.0000 C.2 1 noname 0.0022 7 N2 3.5109 -1.4286 0.0000 N.3 1 noname -0.0419 8 C4 4.2858 0.9443 0.0000 C.2 1 noname 0.0022 9 C5 -3.9468 -0.7384 0.0000 C.2 1 noname -0.0745 10 C6 -3.9468 0.8111 0.0000 C.2 1 noname -0.0230 11 C7 -2.0097 2.7482 0.0000 C.3 1 noname -0.0010 12 C8 5.0364 -1.3559 0.0000 C.2 1 noname -0.0745 13 C9 5.5206 0.1089 0.0000 C.2 1 noname -0.0230 14 C10 4.2737 2.4940 0.0000 C.3 1 noname -0.0010 15 C11 -5.2907 -1.4891 0.0000 C.2 1 noname -0.0426 16 C12 -5.2907 1.5859 0.0000 C.2 1 noname -0.0385 17 C13 -3.0509 3.8984 0.0000 C.3 1 noname 0.0830 18 C14 6.0534 -2.4819 0.0000 C.2 1 noname -0.0426 19 C15 7.0098 0.4358 0.0000 C.2 1 noname -0.0385 20 C16 5.5933 3.2688 0.0000 C.3 1 noname 0.0830 21 C17 -6.6345 -0.7142 0.0000 C.2 1 noname -0.0511 22 C18 -6.6345 0.8353 0.0000 C.2 1 noname -0.0539 23 N3 -4.5642 3.5957 0.0000 N.3 1 noname -0.3200 24 C19 -2.5908 5.3754 0.0000 C.2 1 noname 0.0472 25 C20 7.5425 -2.1550 0.0000 C.2 1 noname -0.0511 26 C21 8.0268 -0.6901 0.0000 C.2 1 noname -0.0539 27 N4 6.9130 2.5181 0.0000 N.3 1 noname -0.3200 28 C22 5.5812 4.8185 0.0000 C.2 1 noname 0.0472 29 O1 -1.1016 5.7023 0.0000 O.2 1 noname -0.2906 30 N5 -3.6320 6.5255 0.0000 N.3 1 noname -0.0716 31 O2 4.2374 5.5933 0.0000 O.2 1 noname -0.2906 32 N6 6.9009 5.5933 0.0000 N.3 1 noname -0.0716 33 C23 -3.2446 8.0268 0.0000 C.3 1 noname 0.0278 34 C24 6.8888 7.1430 0.0000 C.3 1 noname 0.0278 35 C25 -1.7675 8.4385 0.0000 C.2 1 noname -0.0486 36 C26 8.2084 7.9179 0.0000 C.2 1 noname -0.0486 37 C27 -1.8281 9.9881 0.0000 C.2 1 noname -0.0531 38 C28 -0.4237 7.7241 0.0000 C.2 1 noname -0.0531 39 C29 8.1963 9.4676 0.0000 C.2 1 noname -0.0531 40 C30 9.5281 7.1672 0.0000 C.2 1 noname -0.0531 41 C31 -0.5326 10.8114 0.0000 C.2 1 noname -0.0594 42 C32 0.8717 8.5474 0.0000 C.2 1 noname -0.0594 43 C33 9.5160 10.2424 0.0000 C.2 1 noname -0.0594 44 C34 10.8477 7.9420 0.0000 C.2 1 noname -0.0594 45 C35 0.8111 10.0971 0.0000 C.2 1 noname -0.0613 46 C36 10.8356 9.4918 0.0000 C.2 1 noname -0.0613 47 H1 -2.0047 -2.6909 0.0000 H 1 noname 0.1533 48 H2 2.6309 -2.6924 0.0000 H 1 noname 0.1533 49 H3 -0.5258 2.3364 0.0000 H 1 noname 0.0338 50 H4 -0.8363 3.7456 0.0000 H 1 noname 0.0338 51 H5 2.7342 2.5360 0.0000 H 1 noname 0.0338 52 H6 3.4478 3.7938 0.0000 H 1 noname 0.0338 53 H7 -5.3011 -3.0290 0.0000 H 1 noname 0.0642 54 H8 -5.2802 3.1259 0.0000 H 1 noname 0.0629 55 H9 -3.5336 2.4360 0.0000 H 1 noname 0.0563 56 H10 5.5835 -3.9484 0.0000 H 1 noname 0.0642 57 H11 7.4797 1.9024 0.0000 H 1 noname 0.0629 58 H12 5.6039 1.7288 0.0000 H 1 noname 0.0563 59 H13 -7.9679 -1.4846 0.0000 H 1 noname 0.0623 60 H14 -7.9627 1.6147 0.0000 H 1 noname 0.0622 61 H15 -5.5808 4.7525 0.0000 H 1 noname 0.1191 62 H16 -6.1041 3.6143 0.0000 H 1 noname 0.1191 63 H17 8.5739 -3.2987 0.0000 H 1 noname 0.0623 64 H18 9.5337 -0.3725 0.0000 H 1 noname 0.0622 65 H19 8.3806 2.0517 0.0000 H 1 noname 0.1191 66 H20 8.2417 3.2967 0.0000 H 1 noname 0.1191 67 H21 -5.1273 6.1571 0.0000 H 1 noname 0.1314 68 H22 8.2403 4.8334 0.0000 H 1 noname 0.1314 69 H23 -4.7215 8.4630 0.0000 H 1 noname 0.0483 70 H24 -3.7091 9.4951 0.0000 H 1 noname 0.0483 71 H25 5.3493 7.1851 0.0000 H 1 noname 0.0483 72 H26 6.0629 8.4429 0.0000 H 1 noname 0.0483 73 H27 -3.1921 10.7031 0.0000 H 1 noname 0.0626 74 H28 -0.3640 6.1853 0.0000 H 1 noname 0.0626 75 H29 6.8569 10.2275 0.0000 H 1 noname 0.0626 76 H30 9.5386 5.6273 0.0000 H 1 noname 0.0626 77 H31 -0.5923 12.3503 0.0000 H 1 noname 0.0622 78 H32 2.2357 7.8325 0.0000 H 1 noname 0.0622 79 H33 9.5054 11.7824 0.0000 H 1 noname 0.0622 80 H34 12.1872 7.1821 0.0000 H 1 noname 0.0622 81 H35 2.1154 10.9159 0.0000 H 1 noname 0.0622 82 H36 12.1638 10.2712 0.0000 H 1 noname 0.0622 @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 6 10 1 10 6 11 1 11 7 12 1 12 8 13 1 13 8 14 1 14 9 15 1 15 9 10 2 16 10 16 1 17 11 17 1 18 12 18 1 19 12 13 2 20 13 19 1 21 14 20 1 22 15 21 2 23 16 22 2 24 17 23 1 25 17 24 1 26 18 25 2 27 19 26 2 28 20 27 1 29 20 28 1 30 21 22 1 31 24 29 2 32 24 30 1 33 25 26 1 34 28 31 2 35 28 32 1 36 30 33 1 37 32 34 1 38 33 35 1 39 34 36 1 40 35 37 2 41 35 38 1 42 36 39 2 43 36 40 1 44 37 41 1 45 38 42 2 46 39 43 1 47 40 44 2 48 41 45 2 49 42 45 1 50 43 46 2 51 44 46 1 52 5 47 1 53 7 48 1 54 11 49 1 55 11 50 1 56 14 51 1 57 14 52 1 58 15 53 1 59 16 54 1 60 17 55 1 61 18 56 1 62 19 57 1 63 20 58 1 64 21 59 1 65 22 60 1 66 23 61 1 67 23 62 1 68 25 63 1 69 26 64 1 70 27 65 1 71 27 66 1 72 30 67 1 73 32 68 1 74 33 69 1 75 33 70 1 76 34 71 1 77 34 72 1 78 37 73 1 79 38 74 1 80 39 75 1 81 40 76 1 82 41 77 1 83 42 78 1 84 43 79 1 85 44 80 1 86 45 81 1 87 46 82 1 @SUBSTRUCTURE 1 noname 1