@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3197 69 72 1 SMALL USER_CHARGES @ATOM 1 S1 10.7196 -0.2648 -6.4577 S 1 noname -0.1171 2 O1 11.2425 0.9982 -5.6466 O.2 1 noname -0.1982 3 O2 10.5455 -0.3037 -8.0387 O.2 1 noname -0.1982 4 N1 11.9066 -1.4077 -6.1346 N.3 1 noname 0.0039 5 C1 9.2555 -0.8327 -5.7146 C.2 1 noname 0.0191 6 C2 11.9745 -2.6207 -6.8616 C.3 1 noname 0.0726 7 C3 8.2805 -1.4977 -6.4826 C.2 1 noname 0.0118 8 C4 9.0255 -0.6107 -4.3435 C.2 1 noname 0.0118 9 C5 13.0795 -2.5087 -7.9245 C.3 1 noname 0.0723 10 C6 12.2684 -3.7907 -5.9095 C.3 1 noname 0.0757 11 C7 7.0774 -1.9186 -5.8905 C.2 1 noname -0.0364 12 C8 7.8224 -1.0307 -3.7495 C.2 1 noname -0.0364 13 O3 14.3384 -2.2386 -7.2955 O.3 1 noname -0.2760 14 O4 11.2363 -3.9056 -4.9264 O.3 1 noname -0.2058 15 C9 6.8453 -1.6775 -4.5255 C.2 1 noname -0.0308 16 C10 15.4914 -2.0595 -8.0055 C.2 1 noname -0.0128 17 C11 11.3563 -4.8156 -3.9554 C.2 1 noname 0.0943 18 C12 16.6494 -1.7335 -7.2744 C.2 1 noname -0.0206 19 C13 15.5764 -2.1805 -9.4084 C.2 1 noname -0.0206 20 O5 12.2913 -5.6055 -3.9714 O.2 1 noname -0.2574 21 C14 10.4512 -4.8295 -2.9143 C.2 1 noname 0.0281 22 C15 17.8744 -1.5294 -7.9314 C.2 1 noname -0.0221 23 C16 16.8024 -1.9754 -10.0674 C.2 1 noname -0.0221 24 C17 10.8352 -5.2605 -1.6272 C.2 1 noname 0.0192 25 C18 9.1232 -4.4005 -3.1123 C.2 1 noname 0.0192 26 C19 17.9524 -1.6484 -9.3284 C.2 1 noname -0.0134 27 C20 9.9221 -5.2425 -0.5592 C.2 1 noname 0.0604 28 C21 8.2041 -4.3875 -2.0482 C.2 1 noname 0.0604 29 O6 19.1333 -1.4473 -9.9544 O.3 1 noname -0.2881 30 O7 10.3391 -5.6684 0.6558 O.3 1 noname -0.2755 31 C22 8.5971 -4.7944 -0.7541 C.2 1 noname 0.0529 32 O8 6.9420 -3.9684 -2.2942 O.3 1 noname -0.2755 33 C23 7.7170 -4.7453 0.3159 C.2 1 noname 0.1031 34 O9 8.0650 -4.1823 1.3449 O.2 1 noname -0.2873 35 C24 6.4860 -5.3763 0.3139 C.2 1 noname 0.0562 36 C25 6.4519 -6.7863 0.3990 C.2 1 noname 0.0517 37 C26 5.2659 -4.6493 0.2330 C.2 1 noname 0.0411 38 O10 7.5959 -7.5053 0.4731 O.3 1 noname -0.2772 39 C27 5.2248 -7.4702 0.4081 C.2 1 noname 0.0017 40 C28 5.2138 -3.2722 0.1250 C.2 1 noname 0.0947 41 C29 4.0438 -5.3562 0.2380 C.2 1 noname -0.0086 42 C30 4.0218 -6.7562 0.3291 C.2 1 noname -0.0188 43 O11 5.9398 -2.5391 0.7781 O.2 1 noname -0.2580 44 O12 4.3398 -2.6871 -0.6748 O.3 1 noname -0.2180 45 H1 12.6305 -1.1737 -5.5356 H 1 noname 0.1447 46 H2 11.0234 -2.8007 -7.3645 H 1 noname 0.0527 47 H3 8.4414 -1.6656 -7.4765 H 1 noname 0.0639 48 H4 9.7304 -0.1336 -3.7805 H 1 noname 0.0639 49 H5 13.1334 -3.4456 -8.4815 H 1 noname 0.0589 50 H6 12.8254 -1.6976 -8.6095 H 1 noname 0.0589 51 H7 12.3274 -4.7167 -6.4845 H 1 noname 0.0591 52 H8 13.2254 -3.6186 -5.4144 H 1 noname 0.0591 53 H9 6.3703 -2.3936 -6.4525 H 1 noname 0.0623 54 H10 7.6573 -0.8646 -2.7564 H 1 noname 0.0623 55 H11 5.9683 -1.9765 -4.0964 H 1 noname 0.0622 56 H12 16.5994 -1.6444 -6.2594 H 1 noname 0.0651 57 H13 14.7503 -2.4175 -9.9574 H 1 noname 0.0651 58 H14 18.7073 -1.2934 -7.3913 H 1 noname 0.0650 59 H15 16.8543 -2.0654 -11.0824 H 1 noname 0.0650 60 H16 11.7902 -5.5815 -1.4612 H 1 noname 0.0658 61 H17 8.8211 -4.0914 -4.0383 H 1 noname 0.0658 62 H18 19.1003 -1.5363 -10.9293 H 1 noname 0.2181 63 H19 11.2731 -5.9624 0.6918 H 1 noname 0.2182 64 H20 6.7619 -3.7463 -3.2311 H 1 noname 0.2182 65 H21 7.4718 -8.4762 0.5211 H 1 noname 0.2182 66 H22 5.2078 -8.4882 0.4711 H 1 noname 0.0650 67 H23 3.1577 -4.8512 0.1780 H 1 noname 0.0631 68 H24 3.1307 -7.2532 0.3342 H 1 noname 0.0623 69 H25 4.3877 -1.7091 -0.6548 H 1 noname 0.2216 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 45 1 7 5 7 2 8 5 8 1 9 6 9 1 10 6 10 1 11 6 46 1 12 7 11 1 13 7 47 1 14 8 12 2 15 8 48 1 16 9 13 1 17 9 49 1 18 9 50 1 19 10 14 1 20 10 51 1 21 10 52 1 22 11 15 2 23 11 53 1 24 12 15 1 25 12 54 1 26 13 16 1 27 14 17 1 28 15 55 1 29 16 18 2 30 16 19 1 31 17 20 2 32 17 21 1 33 18 22 1 34 18 56 1 35 19 23 2 36 19 57 1 37 21 24 2 38 21 25 1 39 22 26 2 40 22 58 1 41 23 26 1 42 23 59 1 43 24 27 1 44 24 60 1 45 25 28 2 46 25 61 1 47 26 29 1 48 27 30 1 49 27 31 2 50 28 32 1 51 28 31 1 52 29 62 1 53 30 63 1 54 31 33 1 55 32 64 1 56 33 34 2 57 33 35 1 58 35 36 2 59 35 37 1 60 36 38 1 61 36 39 1 62 37 40 1 63 37 41 2 64 38 65 1 65 39 42 2 66 39 66 1 67 40 43 2 68 40 44 1 69 41 42 1 70 41 67 1 71 42 68 1 72 44 69 1 @SUBSTRUCTURE 1 noname 1