@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3359 91 96 1 SMALL USER_CHARGES @ATOM 1 Se1 0.0000 0.0000 0.0000 Se 1 noname -0.0933 2 C1 -1.5497 0.0121 0.0000 C.2 1 noname -0.0644 3 C2 1.5255 0.0121 0.0000 C.2 1 noname -0.0644 4 N1 -2.4698 -1.2228 0.0000 N.3 1 noname -0.0456 5 C3 -2.4698 1.2713 0.0000 C.2 1 noname -0.0016 6 N2 1.9856 -1.4408 0.0000 N.3 1 noname -0.0456 7 C4 2.7605 0.9322 0.0000 C.2 1 noname -0.0016 8 C5 -3.9470 -0.7385 0.0000 C.2 1 noname -0.0773 9 C6 -3.9470 0.8111 0.0000 C.2 1 noname -0.0242 10 C7 -2.0098 2.7484 0.0000 C.3 1 noname -0.0004 11 C8 3.5111 -1.4287 0.0000 C.2 1 noname -0.0773 12 C9 3.9955 0.0363 0.0000 C.2 1 noname -0.0242 13 C10 3.1479 2.4335 0.0000 C.3 1 noname -0.0004 14 C11 -5.2910 -1.4892 0.0000 C.2 1 noname -0.0431 15 C12 -5.2910 1.5982 0.0000 C.2 1 noname -0.0386 16 C13 -3.0511 3.8986 0.0000 C.3 1 noname 0.0922 17 C14 4.5282 -2.5547 0.0000 C.2 1 noname -0.0431 18 C15 5.4847 0.3632 0.0000 C.2 1 noname -0.0386 19 C16 4.6250 2.8452 0.0000 C.3 1 noname 0.0922 20 C17 -6.6349 -0.7143 0.0000 C.2 1 noname -0.0511 21 C18 -6.6349 0.8354 0.0000 C.2 1 noname -0.0539 22 N3 -4.5645 3.5958 0.0000 N.3 1 noname -0.0373 23 C19 -2.5910 5.3757 0.0000 C.2 1 noname 0.0475 24 C20 6.0174 -2.2277 0.0000 C.2 1 noname -0.0511 25 C21 6.5017 -0.7627 0.0000 C.2 1 noname -0.0539 26 N4 5.7026 1.7677 0.0000 N.3 1 noname -0.0373 27 C22 5.0124 4.3466 0.0000 C.2 1 noname 0.0475 28 C23 -5.6057 4.7461 0.0000 C.2 1 noname 0.0928 29 O1 -1.1017 5.7026 0.0000 O.2 1 noname -0.2904 30 N5 -3.6322 6.5259 0.0000 N.3 1 noname -0.0714 31 C24 7.0223 2.5547 0.0000 C.2 1 noname 0.0928 32 O2 3.9107 5.4484 0.0000 O.2 1 noname -0.2904 33 N6 6.4896 4.7582 0.0000 N.3 1 noname -0.0714 34 O3 -5.1820 6.2353 0.0000 O.2 1 noname -0.2593 35 C25 -7.1070 4.3587 0.0000 C.3 1 noname 0.4653 36 C26 -3.2448 8.0272 0.0000 C.3 1 noname 0.0278 37 O4 7.0102 4.1044 0.0000 O.2 1 noname -0.2593 38 C27 8.3420 1.7919 0.0000 C.3 1 noname 0.4653 39 C28 6.8770 6.2595 0.0000 C.3 1 noname 0.0278 40 F1 -8.2088 5.4605 0.0000 F 1 noname -0.1622 41 F2 -8.6084 3.9713 0.0000 F 1 noname -0.1622 42 F3 -7.5187 2.8816 0.0000 F 1 noname -0.1622 43 C29 -1.7677 8.4389 0.0000 C.2 1 noname -0.0486 44 F4 9.6617 2.5789 0.0000 F 1 noname -0.1622 45 F5 9.6617 1.0412 0.0000 F 1 noname -0.1622 46 F6 8.3299 0.2663 0.0000 F 1 noname -0.1622 47 C30 8.3541 6.6712 0.0000 C.2 1 noname -0.0486 48 C31 -1.8282 9.9886 0.0000 C.2 1 noname -0.0531 49 C32 -0.4237 7.7246 0.0000 C.2 1 noname -0.0531 50 C33 9.1169 5.3515 0.0000 C.2 1 noname -0.0531 51 C34 9.1169 8.0151 0.0000 C.2 1 noname -0.0531 52 C35 -0.5327 10.8120 0.0000 C.2 1 noname -0.0594 53 C36 0.8717 8.5478 0.0000 C.2 1 noname -0.0594 54 C37 10.6425 5.3636 0.0000 C.2 1 noname -0.0594 55 C38 10.6425 8.0272 0.0000 C.2 1 noname -0.0594 56 C39 0.8111 10.0977 0.0000 C.2 1 noname -0.0613 57 C40 11.3932 6.7075 0.0000 C.2 1 noname -0.0613 58 H1 -2.4188 -2.8257 0.0000 H 1 noname 0.1533 59 H2 1.5268 -2.9959 0.0000 H 1 noname 0.1533 60 H3 -0.9092 1.6763 0.0000 H 1 noname 0.0338 61 H4 -0.8206 3.6934 0.0000 H 1 noname 0.0338 62 H5 1.7525 2.8143 0.0000 H 1 noname 0.0338 63 H6 2.9838 3.9779 0.0000 H 1 noname 0.0338 64 H7 -5.4605 -3.0865 0.0000 H 1 noname 0.0642 65 H8 -5.5241 3.3048 0.0000 H 1 noname 0.0629 66 H9 -2.9903 2.4550 0.0000 H 1 noname 0.0569 67 H10 4.2162 -4.1389 0.0000 H 1 noname 0.0642 68 H11 6.7010 1.4365 0.0000 H 1 noname 0.0629 69 H12 3.9514 1.3570 0.0000 H 1 noname 0.0569 70 H13 -7.9034 -1.7206 0.0000 H 1 noname 0.0623 71 H14 -8.0448 1.9037 0.0000 H 1 noname 0.0622 72 H15 -5.8769 2.3632 0.0000 H 1 noname 0.1321 73 H16 6.7677 -3.6797 0.0000 H 1 noname 0.0623 74 H17 7.8418 -1.8435 0.0000 H 1 noname 0.0622 75 H18 6.5133 0.3120 0.0000 H 1 noname 0.1321 76 H19 -4.6690 5.5018 0.0000 H 1 noname 0.1314 77 H20 7.9560 4.0515 0.0000 H 1 noname 0.1314 78 H21 -4.8177 8.5158 0.0000 H 1 noname 0.0483 79 H22 -3.7663 9.5906 0.0000 H 1 noname 0.0483 80 H23 5.5733 7.1984 0.0000 H 1 noname 0.0483 81 H24 6.9875 7.9057 0.0000 H 1 noname 0.0483 82 H25 -2.5100 11.4714 0.0000 H 1 noname 0.0626 83 H26 -0.3649 6.4381 0.0000 H 1 noname 0.0626 84 H27 10.4157 4.1354 0.0000 H 1 noname 0.0626 85 H28 8.9941 9.6410 0.0000 H 1 noname 0.0626 86 H29 -0.3503 12.4188 0.0000 H 1 noname 0.0622 87 H30 2.1888 9.3448 0.0000 H 1 noname 0.0622 88 H31 12.2149 4.8136 0.0000 H 1 noname 0.0622 89 H32 11.5086 9.3807 0.0000 H 1 noname 0.0622 90 H33 1.9123 11.3001 0.0000 H 1 noname 0.0622 91 H34 12.9784 7.0281 0.0000 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 2 5 3 6 1 6 3 7 2 7 4 8 1 8 5 9 1 9 5 10 1 10 6 11 1 11 7 12 1 12 7 13 1 13 8 14 1 14 8 9 2 15 9 15 1 16 10 16 1 17 11 17 1 18 11 12 2 19 12 18 1 20 13 19 1 21 14 20 2 22 15 21 2 23 16 22 1 24 16 23 1 25 17 24 2 26 18 25 2 27 19 26 1 28 19 27 1 29 20 21 1 30 22 28 1 31 23 29 2 32 23 30 1 33 24 25 1 34 26 31 1 35 27 32 2 36 27 33 1 37 28 34 2 38 28 35 1 39 30 36 1 40 31 37 2 41 31 38 1 42 33 39 1 43 35 40 1 44 35 41 1 45 35 42 1 46 36 43 1 47 38 44 1 48 38 45 1 49 38 46 1 50 39 47 1 51 43 48 2 52 43 49 1 53 47 50 2 54 47 51 1 55 48 52 1 56 49 53 2 57 50 54 1 58 51 55 2 59 52 56 2 60 53 56 1 61 54 57 2 62 55 57 1 63 4 58 1 64 6 59 1 65 10 60 1 66 10 61 1 67 13 62 1 68 13 63 1 69 14 64 1 70 15 65 1 71 16 66 1 72 17 67 1 73 18 68 1 74 19 69 1 75 20 70 1 76 21 71 1 77 22 72 1 78 24 73 1 79 25 74 1 80 26 75 1 81 30 76 1 82 33 77 1 83 36 78 1 84 36 79 1 85 39 80 1 86 39 81 1 87 48 82 1 88 49 83 1 89 50 84 1 90 51 85 1 91 52 86 1 92 53 87 1 93 54 88 1 94 55 89 1 95 56 90 1 96 57 91 1 @SUBSTRUCTURE 1 noname 1