@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50448047 48 52 1 SMALL USER_CHARGES @ATOM 1 O1 5.8419 -2.8743 2.6128 O.3 1 noname -0.2767 2 C1 6.9538 -3.6343 2.3848 C.2 1 noname 0.0049 3 C2 5.0018 -3.0663 3.7549 C.3 1 noname 0.0423 4 C3 7.4088 -4.6412 3.2609 C.2 1 noname -0.0233 5 C4 7.6698 -3.3843 1.1999 C.2 1 noname -0.0233 6 C5 8.5517 -5.3952 2.9479 C.2 1 noname -0.0289 7 C6 8.8127 -4.1362 0.8819 C.2 1 noname -0.0289 8 C7 9.2547 -5.1581 1.7480 C.2 1 noname -0.0433 9 C8 10.3727 -5.9501 1.4160 C.2 1 noname -0.0403 10 N1 10.2956 -7.2671 1.0410 N.3 1 noname -0.0013 11 C9 11.6617 -5.3831 1.5070 C.2 1 noname 0.0119 12 C10 11.3966 -8.0220 0.7991 C.2 1 noname 0.0057 13 C11 9.2456 -8.0891 0.8191 C.2 1 noname -0.0439 14 N2 12.7526 -6.1510 1.2531 N.2 1 noname -0.2299 15 N3 11.0985 -9.2890 0.4611 N.2 1 noname -0.2099 16 C12 12.6736 -7.4590 0.9061 C.2 1 noname 0.0433 17 C13 9.7595 -9.3390 0.4751 C.2 1 noname 0.0141 18 C14 7.8515 -7.8920 0.8581 C.2 1 noname -0.0204 19 C15 8.9195 -10.4250 0.1882 C.2 1 noname -0.0064 20 C16 6.9775 -8.9730 0.5952 C.2 1 noname -0.0293 21 C17 7.5254 -10.2329 0.2542 C.2 1 noname -0.0327 22 C18 5.6024 -8.8199 0.6402 C.2 1 noname -0.0434 23 C19 4.9744 -7.9839 1.4833 C.2 1 noname -0.0457 24 C20 3.6033 -7.8058 1.5343 C.2 1 noname -0.0450 25 C21 3.0953 -6.5488 1.9274 C.2 1 noname -0.0517 26 C22 2.6903 -8.8428 1.2354 C.2 1 noname -0.0517 27 C23 1.7103 -6.3267 2.0074 C.2 1 noname -0.0591 28 C24 1.3042 -8.6217 1.3144 C.2 1 noname -0.0591 29 C25 0.8142 -7.3627 1.7004 C.2 1 noname -0.0627 30 H1 4.1788 -2.3532 3.7099 H 1 noname 0.0535 31 H2 4.5918 -4.0783 3.7569 H 1 noname 0.0535 32 H3 5.5658 -2.8962 4.6729 H 1 noname 0.0535 33 H4 6.9058 -4.8362 4.1269 H 1 noname 0.0650 34 H5 7.3517 -2.6552 0.5609 H 1 noname 0.0650 35 H6 8.8587 -6.1282 3.5900 H 1 noname 0.0630 36 H7 9.3087 -3.9462 0.0089 H 1 noname 0.0630 37 H8 11.7886 -4.4060 1.7771 H 1 noname 0.0859 38 H9 13.5125 -8.0100 0.7251 H 1 noname 0.0877 39 H10 7.4685 -6.9720 1.0632 H 1 noname 0.0649 40 H11 9.3105 -11.3329 -0.0627 H 1 noname 0.0646 41 H12 6.9084 -11.0209 0.0502 H 1 noname 0.0629 42 H13 5.0594 -9.3689 0.0162 H 1 noname 0.0629 43 H14 5.5234 -7.4388 2.1083 H 1 noname 0.0629 44 H15 3.7342 -5.7847 2.1534 H 1 noname 0.0628 45 H16 3.0272 -9.7667 0.9634 H 1 noname 0.0628 46 H17 1.3552 -5.4127 2.2904 H 1 noname 0.0622 47 H18 0.6542 -9.3767 1.0954 H 1 noname 0.0622 48 H19 -0.1917 -7.2027 1.7595 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 30 1 6 3 31 1 7 3 32 1 8 4 6 1 9 4 33 1 10 5 7 2 11 5 34 1 12 6 8 2 13 6 35 1 14 7 8 1 15 7 36 1 16 8 9 1 17 9 10 1 18 9 11 2 19 10 12 1 20 10 13 1 21 11 14 1 22 11 37 1 23 12 15 2 24 12 16 1 25 13 17 2 26 13 18 1 27 14 16 2 28 15 17 1 29 16 38 1 30 17 19 1 31 18 20 2 32 18 39 1 33 19 21 2 34 19 40 1 35 20 22 1 36 20 21 1 37 21 41 1 38 22 23 2 39 22 42 1 40 23 24 1 41 23 43 1 42 24 25 2 43 24 26 1 44 25 27 1 45 25 44 1 46 26 28 2 47 26 45 1 48 27 29 2 49 27 46 1 50 28 29 1 51 28 47 1 52 29 48 1 @SUBSTRUCTURE 1 noname 1