@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3241 66 70 1 SMALL USER_CHARGES @ATOM 1 O1 2.6188 -5.1550 -1.3961 O.2 1 noname -0.2572 2 C1 2.9998 -6.3130 -1.2960 C.2 1 noname 0.0950 3 O2 4.3048 -6.5370 -1.4350 O.3 1 noname -0.2035 4 C2 2.1417 -7.3190 -0.8830 C.2 1 noname 0.0280 5 C3 5.1618 -6.0199 -0.4109 C.3 1 noname 0.0834 6 C4 2.5577 -8.6660 -0.8959 C.2 1 noname 0.0192 7 C5 0.8627 -7.0180 -0.3679 C.2 1 noname 0.0192 8 C6 5.1387 -6.8969 0.8461 C.3 1 noname 0.0413 9 C7 6.6348 -6.0748 -0.8219 C.3 1 noname -0.0245 10 C8 1.7286 -9.6840 -0.3958 C.2 1 noname 0.0603 11 C9 0.0276 -8.0290 0.1361 C.2 1 noname 0.0603 12 N1 3.9417 -6.7169 1.5882 N.3 1 noname -0.0742 13 C10 6.4037 -6.4698 1.5981 C.3 1 noname -0.0347 14 C11 7.4198 -6.1228 0.4981 C.3 1 noname -0.0492 15 O3 2.1826 -10.9590 -0.4268 O.3 1 noname -0.2755 16 C12 0.4476 -9.3780 0.1181 C.2 1 noname 0.0530 17 O4 -1.1714 -7.6759 0.6571 O.3 1 noname -0.2755 18 C13 3.5526 -7.5538 2.5762 C.2 1 noname 0.0093 19 C14 -0.3734 -10.3980 0.6592 C.2 1 noname 0.0996 20 O5 4.3176 -8.4818 2.9293 O.2 1 noname -0.2963 21 C15 2.2545 -7.4498 3.1153 C.2 1 noname -0.0244 22 O6 0.1655 -11.0040 1.6153 O.2 1 noname -0.2878 23 C16 -1.7565 -10.6349 0.3252 C.2 1 noname 0.0411 24 C17 1.6034 -6.1997 3.2074 C.2 1 noname -0.0079 25 C18 1.5584 -8.6088 3.5273 C.2 1 noname -0.0079 26 C19 -2.5636 -11.2589 1.3193 C.2 1 noname 0.0467 27 C20 -2.3986 -10.1959 -0.8847 C.2 1 noname 0.0270 28 C21 0.2854 -6.1117 3.6894 C.2 1 noname -0.0175 29 C22 0.2394 -8.5218 4.0044 C.2 1 noname -0.0175 30 O7 -2.0626 -11.7459 2.4814 O.3 1 noname -0.2776 31 C23 -3.9567 -11.3479 1.1844 C.2 1 noname -0.0074 32 C24 -1.7026 -9.8178 -2.0737 C.2 1 noname 0.0615 33 C25 -3.8106 -10.2538 -0.9636 C.2 1 noname -0.0252 34 C26 -0.3986 -7.2737 4.0835 C.2 1 noname 0.0141 35 C27 -4.5837 -10.8178 0.0564 C.2 1 noname -0.0238 36 N2 -0.4686 -10.2408 -2.3836 N.2 1 noname -0.1153 37 N3 -2.0796 -9.0587 -3.1276 N.3 1 noname 0.0630 38 O8 -1.6697 -7.1846 4.5325 O.3 1 noname -0.2838 39 N4 -0.1336 -9.7467 -3.5266 N.2 1 noname -0.0851 40 N5 -1.1056 -9.0257 -3.9746 N.2 1 noname -0.1772 41 C28 -3.2617 -8.2987 -3.3346 C.3 1 noname -0.0100 42 H1 4.9037 -4.9878 -0.1609 H 1 noname 0.0626 43 H2 3.4817 -8.9100 -1.2569 H 1 noname 0.0658 44 H3 0.5426 -6.0489 -0.3329 H 1 noname 0.0658 45 H4 5.2377 -7.9409 0.5381 H 1 noname 0.0496 46 H5 6.8228 -6.9858 -1.3929 H 1 noname 0.0294 47 H6 6.9078 -5.2018 -1.4139 H 1 noname 0.0294 48 H7 3.3246 -6.0258 1.3032 H 1 noname 0.1317 49 H8 6.1987 -5.5817 2.2002 H 1 noname 0.0283 50 H9 6.7697 -7.2758 2.2352 H 1 noname 0.0283 51 H10 8.1957 -6.8868 0.4432 H 1 noname 0.0268 52 H11 7.8727 -5.1527 0.7042 H 1 noname 0.0268 53 H12 3.0786 -11.0680 -0.8078 H 1 noname 0.2182 54 H13 -1.3524 -6.7128 0.6582 H 1 noname 0.2182 55 H14 2.0804 -5.3446 2.9174 H 1 noname 0.0631 56 H15 2.0004 -9.5278 3.4604 H 1 noname 0.0631 57 H16 -0.1766 -5.2036 3.7474 H 1 noname 0.0650 58 H17 -0.2556 -9.3698 4.2815 H 1 noname 0.0650 59 H18 -2.7237 -12.1468 3.0825 H 1 noname 0.2182 60 H19 -4.5177 -11.7808 1.9184 H 1 noname 0.0650 61 H20 -4.3057 -9.9548 -1.7986 H 1 noname 0.0630 62 H21 -5.5988 -10.8718 -0.0384 H 1 noname 0.0623 63 H22 -2.0758 -8.0426 4.7766 H 1 noname 0.2181 64 H23 -3.1037 -7.5856 -4.1446 H 1 noname 0.0454 65 H24 -4.0858 -8.9537 -3.6186 H 1 noname 0.0454 66 H25 -3.5178 -7.7456 -2.4305 H 1 noname 0.0454 @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 43 1 12 7 11 2 13 7 44 1 14 8 12 1 15 8 13 1 16 8 45 1 17 9 14 1 18 9 46 1 19 9 47 1 20 10 15 1 21 10 16 2 22 11 17 1 23 11 16 1 24 12 18 1 25 12 48 1 26 13 14 1 27 13 49 1 28 13 50 1 29 14 51 1 30 14 52 1 31 15 53 1 32 16 19 1 33 17 54 1 34 18 20 2 35 18 21 1 36 19 22 2 37 19 23 1 38 21 24 2 39 21 25 1 40 23 26 2 41 23 27 1 42 24 28 1 43 24 55 1 44 25 29 2 45 25 56 1 46 26 30 1 47 26 31 1 48 27 32 1 49 27 33 2 50 28 34 2 51 28 57 1 52 29 34 1 53 29 58 1 54 30 59 1 55 31 35 2 56 31 60 1 57 32 36 2 58 32 37 1 59 33 35 1 60 33 61 1 61 34 38 1 62 35 62 1 63 36 39 1 64 37 40 1 65 37 41 1 66 38 63 1 67 39 40 2 68 41 64 1 69 41 65 1 70 41 66 1 @SUBSTRUCTURE 1 noname 1