@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447756 54 58 1 SMALL USER_CHARGES @ATOM 1 S1 7.3678 -4.8478 3.1402 S 1 noname -0.0990 2 O1 7.9777 -3.4688 2.6343 O.2 1 noname -0.1953 3 O2 6.2977 -4.9327 4.3133 O.2 1 noname -0.1953 4 N1 8.5877 -5.8267 3.7713 N.3 1 noname 0.0801 5 C1 6.6687 -5.7207 1.8093 C.2 1 noname 0.0153 6 C2 9.8796 -5.8187 3.3583 C.2 1 noname -0.0156 7 C3 6.7756 -5.2327 0.4954 C.2 1 noname 0.0509 8 C4 5.9887 -6.9266 2.0424 C.2 1 noname 0.0122 9 C5 10.9165 -6.2326 4.2304 C.2 1 noname -0.0180 10 C6 10.1985 -5.4226 2.0465 C.2 1 noname -0.0035 11 C7 6.2096 -5.9336 -0.5924 C.2 1 noname 0.0502 12 C8 5.4156 -7.6296 0.9715 C.2 1 noname 0.0029 13 C9 12.2675 -6.2366 3.7714 C.2 1 noname -0.0126 14 C10 10.6425 -6.6425 5.5554 C.2 1 noname -0.0397 15 C11 11.5284 -5.4036 1.5955 C.2 1 noname 0.0094 16 O3 6.3136 -5.4746 -1.8753 O.3 1 noname -0.2650 17 C12 5.5156 -7.1445 -0.3454 C.2 1 noname 0.0538 18 C13 12.5594 -5.8205 2.4535 C.2 1 noname 0.0226 19 C14 13.2964 -6.6545 4.6445 C.2 1 noname -0.0348 20 C15 11.6774 -7.0535 6.4104 C.2 1 noname -0.0549 21 S2 11.9344 -4.9085 -0.0213 S.3 1 noname -0.0529 22 C16 7.1575 -4.3826 -2.2512 C.3 1 noname 0.0424 23 O4 4.9096 -7.9265 -1.2923 O.3 1 noname -0.2636 24 O5 13.8253 -5.8005 1.9696 O.3 1 noname -0.2792 25 C17 13.0023 -7.0604 5.9545 C.2 1 noname -0.0540 26 C18 10.8733 -3.6555 -0.5872 C.2 1 noname 0.0527 27 C19 4.8505 -7.6105 -2.6842 C.3 1 noname 0.0424 28 N2 10.0373 -2.9794 0.2447 N.2 1 noname -0.2056 29 C20 10.8663 -3.2945 -1.9371 C.2 1 noname 0.0827 30 C21 9.2053 -1.9934 -0.1871 C.2 1 noname 0.0397 31 N3 11.5392 -3.7344 -3.0020 N.3 1 noname -0.0154 32 C22 10.0122 -2.2884 -2.3620 C.2 1 noname 0.0937 33 N4 9.1902 -1.6484 -1.5010 N.2 1 noname -0.1839 34 C23 11.1102 -3.0194 -4.0559 C.2 1 noname -0.0325 35 N5 10.1702 -2.1254 -3.6839 N.2 1 noname -0.1926 36 H1 8.3566 -6.3757 4.5353 H 1 noname 0.1506 37 H2 7.2746 -4.3577 0.3355 H 1 noname 0.0668 38 H3 5.9066 -7.2896 2.9924 H 1 noname 0.0640 39 H4 9.4575 -5.1526 1.4045 H 1 noname 0.0652 40 H5 4.9196 -8.5025 1.1535 H 1 noname 0.0651 41 H6 9.6875 -6.6435 5.9135 H 1 noname 0.0629 42 H7 14.2693 -6.6654 4.3366 H 1 noname 0.0630 43 H8 11.4644 -7.3464 7.3645 H 1 noname 0.0622 44 H9 7.1024 -4.2486 -3.3312 H 1 noname 0.0535 45 H10 6.8305 -3.4625 -1.7652 H 1 noname 0.0535 46 H11 8.1904 -4.5985 -1.9752 H 1 noname 0.0535 47 H12 14.5182 -6.0854 2.5996 H 1 noname 0.2182 48 H13 13.7543 -7.3594 6.5765 H 1 noname 0.0622 49 H14 4.2925 -8.3934 -3.1982 H 1 noname 0.0535 50 H15 4.3385 -6.6585 -2.8362 H 1 noname 0.0535 51 H16 5.8554 -7.5624 -3.1052 H 1 noname 0.0535 52 H17 8.5902 -1.5194 0.4748 H 1 noname 0.1062 53 H18 12.2072 -4.4363 -3.0120 H 1 noname 0.1539 54 H19 11.4492 -3.1373 -5.0118 H 1 noname 0.1014 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 36 1 7 5 7 2 8 5 8 1 9 6 9 1 10 6 10 2 11 7 11 1 12 7 37 1 13 8 12 2 14 8 38 1 15 9 13 1 16 9 14 2 17 10 15 1 18 10 39 1 19 11 16 1 20 11 17 2 21 12 17 1 22 12 40 1 23 13 18 1 24 13 19 2 25 14 20 1 26 14 41 1 27 15 21 1 28 15 18 2 29 16 22 1 30 17 23 1 31 18 24 1 32 19 25 1 33 19 42 1 34 20 25 2 35 20 43 1 36 21 26 1 37 22 44 1 38 22 45 1 39 22 46 1 40 23 27 1 41 24 47 1 42 25 48 1 43 26 28 2 44 26 29 1 45 27 49 1 46 27 50 1 47 27 51 1 48 28 30 1 49 29 31 1 50 29 32 2 51 30 33 2 52 30 52 1 53 31 34 1 54 31 53 1 55 32 35 1 56 32 33 1 57 34 35 2 58 34 54 1 @SUBSTRUCTURE 1 noname 1