@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3254 70 73 1 SMALL USER_CHARGES @ATOM 1 O1 5.0905 -3.9479 2.1042 O.2 1 noname -0.2564 2 C1 5.6734 -4.4398 1.1473 C.2 1 noname 0.0992 3 O2 6.3684 -3.6638 0.3193 O.3 1 noname -0.2045 4 C2 5.5894 -5.7988 0.9093 C.2 1 noname 0.0413 5 C3 6.8023 -2.3628 0.7224 C.3 1 noname 0.0620 6 C4 6.7293 -6.5877 0.5933 C.2 1 noname 0.0567 7 C5 4.3273 -6.4238 1.0123 C.2 1 noname -0.0080 8 C6 7.8523 -2.4657 1.8394 C.3 1 noname -0.0383 9 C7 7.4113 -1.6757 -0.5054 C.3 1 noname -0.0383 10 C8 6.5773 -7.9767 0.3804 C.2 1 noname 0.0518 11 C9 7.9942 -6.0357 0.4854 C.2 1 noname 0.1032 12 C10 4.1883 -7.8037 0.8004 C.2 1 noname -0.0186 13 O3 7.6452 -8.7516 0.0754 O.3 1 noname -0.2772 14 C11 5.3132 -8.5797 0.4844 C.2 1 noname 0.0022 15 O4 8.2492 -5.3817 -0.5165 O.2 1 noname -0.2873 16 C12 8.9892 -6.2327 1.4274 C.2 1 noname 0.0530 17 C13 8.7871 -5.9216 2.7914 C.2 1 noname 0.0604 18 C14 10.2531 -6.7186 1.0265 C.2 1 noname 0.0604 19 O5 7.6001 -5.4476 3.2315 O.3 1 noname -0.2755 20 C15 9.8301 -6.0696 3.7205 C.2 1 noname 0.0192 21 O6 10.4971 -7.0316 -0.2674 O.3 1 noname -0.2755 22 C16 11.2901 -6.8706 1.9615 C.2 1 noname 0.0192 23 C17 11.1000 -6.5306 3.3175 C.2 1 noname 0.0281 24 C18 12.1500 -6.5685 4.2185 C.2 1 noname 0.0951 25 O7 13.2199 -7.0855 3.9266 O.2 1 noname -0.2572 26 O8 12.0959 -5.8725 5.3526 O.3 1 noname -0.2035 27 C19 12.8789 -4.6775 5.4176 C.3 1 noname 0.0834 28 C20 12.2648 -3.5404 4.5907 C.3 1 noname 0.0413 29 C21 12.8938 -4.0914 6.8317 C.3 1 noname -0.0245 30 N1 12.4888 -3.7294 3.2007 N.3 1 noname -0.0742 31 C22 12.9378 -2.2864 5.1567 C.3 1 noname -0.0347 32 C23 13.1658 -2.5904 6.6457 C.3 1 noname -0.0492 33 C24 11.8908 -2.9853 2.2408 C.2 1 noname 0.0093 34 O9 11.1497 -2.0383 2.5928 O.2 1 noname -0.2963 35 C25 12.0297 -3.3233 0.8738 C.2 1 noname -0.0244 36 C26 13.0466 -4.2033 0.4359 C.2 1 noname -0.0079 37 C27 11.1276 -2.8112 -0.0860 C.2 1 noname -0.0079 38 C28 13.1456 -4.5732 -0.9160 C.2 1 noname -0.0175 39 C29 11.2226 -3.1822 -1.4380 C.2 1 noname -0.0175 40 C30 12.2305 -4.0661 -1.8539 C.2 1 noname 0.0141 41 O10 12.3255 -4.4331 -3.1499 O.3 1 noname -0.2838 42 H1 5.9533 -1.7727 1.0714 H 1 noname 0.0603 43 H2 3.4993 -5.8727 1.2444 H 1 noname 0.0631 44 H3 8.2632 -1.4787 2.0554 H 1 noname 0.0257 45 H4 7.3902 -2.8617 2.7434 H 1 noname 0.0257 46 H5 8.6562 -3.1317 1.5285 H 1 noname 0.0257 47 H6 7.7882 -0.6897 -0.2294 H 1 noname 0.0257 48 H7 8.2282 -2.2807 -0.8974 H 1 noname 0.0257 49 H8 6.6472 -1.5647 -1.2744 H 1 noname 0.0257 50 H9 3.2702 -8.2427 0.8764 H 1 noname 0.0623 51 H10 7.4382 -9.6986 -0.0624 H 1 noname 0.2182 52 H11 5.2102 -9.5826 0.3315 H 1 noname 0.0650 53 H12 7.5641 -5.2476 4.1905 H 1 noname 0.2182 54 H13 9.6660 -5.8135 4.6955 H 1 noname 0.0658 55 H14 11.4101 -7.3305 -0.4553 H 1 noname 0.2182 56 H15 12.2020 -7.2025 1.6425 H 1 noname 0.0658 57 H16 13.9088 -4.8624 5.1017 H 1 noname 0.0626 58 H17 11.1928 -3.5004 4.7967 H 1 noname 0.0496 59 H18 11.9168 -4.2304 7.2967 H 1 noname 0.0294 60 H19 13.6658 -4.5614 7.4407 H 1 noname 0.0294 61 H20 13.0377 -4.4793 2.9258 H 1 noname 0.1317 62 H21 13.8988 -2.1253 4.6658 H 1 noname 0.0283 63 H22 12.3007 -1.4103 5.0258 H 1 noname 0.0283 64 H23 12.4788 -2.0084 7.2618 H 1 noname 0.0268 65 H24 14.1947 -2.3554 6.9198 H 1 noname 0.0268 66 H25 13.7196 -4.5902 1.0979 H 1 noname 0.0631 67 H26 10.3836 -2.1702 0.1959 H 1 noname 0.0631 68 H27 13.8805 -5.2131 -1.2159 H 1 noname 0.0650 69 H28 10.5555 -2.8111 -2.1139 H 1 noname 0.0650 70 H29 11.6395 -4.0471 -3.7339 H 1 noname 0.2181 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 4 7 1 7 5 8 1 8 5 9 1 9 5 42 1 10 6 10 1 11 6 11 1 12 7 12 2 13 7 43 1 14 8 44 1 15 8 45 1 16 8 46 1 17 9 47 1 18 9 48 1 19 9 49 1 20 10 13 1 21 10 14 2 22 11 15 2 23 11 16 1 24 12 14 1 25 12 50 1 26 13 51 1 27 14 52 1 28 16 17 2 29 16 18 1 30 17 19 1 31 17 20 1 32 18 21 1 33 18 22 2 34 19 53 1 35 20 23 2 36 20 54 1 37 21 55 1 38 22 23 1 39 22 56 1 40 23 24 1 41 24 25 2 42 24 26 1 43 26 27 1 44 27 28 1 45 27 29 1 46 27 57 1 47 28 30 1 48 28 31 1 49 28 58 1 50 29 32 1 51 29 59 1 52 29 60 1 53 30 33 1 54 30 61 1 55 31 32 1 56 31 62 1 57 31 63 1 58 32 64 1 59 32 65 1 60 33 34 2 61 33 35 1 62 35 36 2 63 35 37 1 64 36 38 1 65 36 66 1 66 37 39 2 67 37 67 1 68 38 40 2 69 38 68 1 70 39 40 1 71 39 69 1 72 40 41 1 73 41 70 1 @SUBSTRUCTURE 1 noname 1