@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3350 52 55 1 SMALL USER_CHARGES @ATOM 1 S1 2.4107 0.6246 1.5173 S.3 1 noname -0.0507 2 S2 2.5006 -0.9362 0.1635 S.3 1 noname -0.0507 3 C1 0.7817 1.1576 1.2604 C.2 1 noname -0.0222 4 C2 2.7505 -0.0722 -1.3173 C.2 1 noname -0.0222 5 N1 -0.3022 0.4857 1.6984 N.3 1 noname -0.0106 6 C3 0.3917 2.2925 0.5395 C.2 1 noname 0.0372 7 N2 3.9164 0.5217 -1.6422 N.3 1 noname -0.0106 8 C4 1.7955 0.1518 -2.3152 C.2 1 noname 0.0372 9 C5 -1.3981 1.1537 1.2985 C.2 1 noname -0.0622 10 C6 -0.2962 -0.7251 2.4474 C.3 1 noname -0.0542 11 C7 -1.0052 2.2816 0.5765 C.2 1 noname -0.0031 12 C8 1.2296 3.2235 -0.1114 C.2 1 noname 0.0280 13 C9 3.7644 1.1187 -2.8390 C.2 1 noname -0.0622 14 C10 5.0813 0.5018 -0.8242 C.3 1 noname -0.0542 15 C11 2.4584 0.9088 -3.2840 C.2 1 noname -0.0031 16 C12 0.4475 -0.2681 -2.3211 C.2 1 noname 0.0280 17 C13 -2.7571 0.8568 1.4995 C.2 1 noname -0.0405 18 C14 -1.9671 3.1516 0.0286 C.2 1 noname -0.0321 19 O1 0.7335 4.1955 -0.7252 O.2 1 noname -0.2927 20 N3 2.5754 3.0846 -0.1123 N.3 1 noname -0.0771 21 C15 4.6773 1.8658 -3.6049 C.2 1 noname -0.0405 22 C16 2.0234 1.4438 -4.5119 C.2 1 noname -0.0321 23 O2 -0.2943 0.0119 -3.2900 O.2 1 noname -0.2927 24 N4 -0.0844 -0.9570 -1.2861 N.3 1 noname -0.0771 25 C17 -3.7251 1.7217 0.9546 C.2 1 noname -0.0507 26 C18 -3.3321 2.8627 0.2246 C.2 1 noname -0.0529 27 C19 3.4434 3.9856 -0.7792 C.3 1 noname -0.0085 28 C20 4.2503 2.4028 -4.8348 C.2 1 noname -0.0507 29 C21 2.9313 2.1928 -5.2848 C.2 1 noname -0.0529 30 C22 -1.4423 -1.3669 -1.2541 C.3 1 noname -0.0085 31 H1 -0.8222 -1.5020 1.8915 H 1 noname 0.0436 32 H2 -0.8012 -0.5671 3.4014 H 1 noname 0.0436 33 H3 0.7206 -1.0650 2.6444 H 1 noname 0.0436 34 H4 5.9102 1.0348 -1.2891 H 1 noname 0.0436 35 H5 4.8633 0.9728 0.1357 H 1 noname 0.0436 36 H6 5.3882 -0.5310 -0.6511 H 1 noname 0.0436 37 H7 -3.0371 0.0289 2.0255 H 1 noname 0.0642 38 H8 -1.6912 3.9766 -0.5032 H 1 noname 0.0629 39 H9 2.9674 2.3307 0.3486 H 1 noname 0.1309 40 H10 5.6312 2.0218 -3.2789 H 1 noname 0.0642 41 H11 1.0694 1.2998 -4.8429 H 1 noname 0.0629 42 H12 0.4764 -1.1709 -0.5281 H 1 noname 0.1309 43 H13 -4.7161 1.5228 1.0886 H 1 noname 0.0623 44 H14 -4.0411 3.4827 -0.1672 H 1 noname 0.0622 45 H15 4.4722 3.6486 -0.6562 H 1 noname 0.0396 46 H16 3.2043 4.0166 -1.8441 H 1 noname 0.0396 47 H17 3.3413 4.9866 -0.3562 H 1 noname 0.0396 48 H18 4.8992 2.9478 -5.4027 H 1 noname 0.0623 49 H19 2.6313 2.5878 -6.1767 H 1 noname 0.0622 50 H20 -1.6354 -1.8938 -0.3201 H 1 noname 0.0396 51 H21 -2.0963 -0.4949 -1.3120 H 1 noname 0.0396 52 H22 -1.6524 -2.0338 -2.0910 H 1 noname 0.0396 @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 5 10 1 10 6 11 1 11 6 12 1 12 7 13 1 13 7 14 1 14 8 15 1 15 8 16 1 16 9 17 1 17 9 11 2 18 10 31 1 19 10 32 1 20 10 33 1 21 11 18 1 22 12 19 2 23 12 20 1 24 13 21 1 25 13 15 2 26 14 34 1 27 14 35 1 28 14 36 1 29 15 22 1 30 16 23 2 31 16 24 1 32 17 25 2 33 17 37 1 34 18 26 2 35 18 38 1 36 20 27 1 37 20 39 1 38 21 28 2 39 21 40 1 40 22 29 2 41 22 41 1 42 24 30 1 43 24 42 1 44 25 26 1 45 25 43 1 46 26 44 1 47 27 45 1 48 27 46 1 49 27 47 1 50 28 29 1 51 28 48 1 52 29 49 1 53 30 50 1 54 30 51 1 55 30 52 1 @SUBSTRUCTURE 1 noname 1