@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4105 42 45 1 SMALL USER_CHARGES @ATOM 1 O1 6.8444 -3.5936 0.7004 O.3 1 noname -0.2695 2 C1 7.3564 -4.8147 0.4345 C.2 1 noname 0.0301 3 C2 6.4723 -5.8997 0.2586 C.2 1 noname 0.0419 4 C3 8.7464 -5.0406 0.3426 C.2 1 noname -0.0449 5 O2 5.1382 -5.6946 0.3446 O.3 1 noname -0.2731 6 C4 6.9673 -7.1947 -0.0013 C.2 1 noname -0.0149 7 N1 9.8034 -4.1966 0.4706 N.3 1 noname -0.0539 8 C5 9.2194 -6.3336 0.0896 C.2 1 noname -0.0301 9 C6 8.3523 -7.4247 -0.0863 C.2 1 noname -0.0406 10 C7 10.9324 -4.9265 0.3047 C.2 1 noname -0.0821 11 C8 9.7714 -2.7834 0.7127 C.3 1 noname -0.0192 12 C9 10.6024 -6.2616 0.0656 C.2 1 noname -0.0293 13 C10 12.2824 -4.5295 0.3327 C.2 1 noname -0.0073 14 C11 10.1053 -2.4514 2.1138 C.2 1 noname -0.0507 15 C12 11.5864 -7.2426 -0.1472 C.2 1 noname -0.0019 16 C13 13.2834 -5.4985 0.1217 C.2 1 noname 0.0337 17 C14 11.2474 -1.6833 2.4228 C.2 1 noname -0.0641 18 C15 9.2733 -2.8924 3.1629 C.2 1 noname -0.0676 19 C16 12.9384 -6.8475 -0.1162 C.2 1 noname 0.0306 20 O3 14.5835 -5.1314 0.1468 O.3 1 noname -0.2745 21 C17 11.5633 -1.3632 3.7579 C.2 1 noname -0.0583 22 C18 9.5792 -2.5773 4.4970 C.2 1 noname -0.0627 23 O4 13.9124 -7.7635 -0.3192 O.3 1 noname -0.2754 24 C19 10.7222 -1.8152 4.7930 C.2 1 noname -0.0730 25 C20 12.7553 -0.5662 4.0860 C.3 1 noname -0.0021 26 H1 5.8644 -3.5796 0.7445 H 1 noname 0.2183 27 H2 4.5921 -6.4976 0.2106 H 1 noname 0.2183 28 H3 6.3182 -7.9727 -0.1253 H 1 noname 0.0651 29 H4 8.7143 -8.3617 -0.2712 H 1 noname 0.0630 30 H5 10.4694 -2.2964 0.0277 H 1 noname 0.0523 31 H6 8.7873 -2.3714 0.4927 H 1 noname 0.0523 32 H7 12.5354 -3.5564 0.5017 H 1 noname 0.0671 33 H8 11.3294 -8.2145 -0.3222 H 1 noname 0.0658 34 H9 11.8533 -1.3572 1.6689 H 1 noname 0.0628 35 H10 8.4402 -3.4434 2.9549 H 1 noname 0.0626 36 H11 15.2045 -5.8744 -0.0091 H 1 noname 0.2183 37 H12 8.9722 -2.9003 5.2500 H 1 noname 0.0622 38 H13 13.5884 -8.6735 -0.4821 H 1 noname 0.2183 39 H14 10.9392 -1.5892 5.7641 H 1 noname 0.0625 40 H15 13.3053 -0.2891 3.1850 H 1 noname 0.0279 41 H16 12.4543 0.3448 4.6061 H 1 noname 0.0279 42 H17 13.4153 -1.1452 4.7340 H 1 noname 0.0279 @BOND 1 1 2 1 2 1 26 1 3 2 3 2 4 2 4 1 5 3 5 1 6 3 6 1 7 4 7 1 8 4 8 2 9 5 27 1 10 6 9 2 11 6 28 1 12 7 10 1 13 7 11 1 14 8 12 1 15 8 9 1 16 9 29 1 17 10 13 1 18 10 12 2 19 11 14 1 20 11 30 1 21 11 31 1 22 12 15 1 23 13 16 2 24 13 32 1 25 14 17 2 26 14 18 1 27 15 19 2 28 15 33 1 29 16 20 1 30 16 19 1 31 17 21 1 32 17 34 1 33 18 22 2 34 18 35 1 35 19 23 1 36 20 36 1 37 21 24 2 38 21 25 1 39 22 24 1 40 22 37 1 41 23 38 1 42 24 39 1 43 25 40 1 44 25 41 1 45 25 42 1 @SUBSTRUCTURE 1 noname 1