@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3250 64 67 1 SMALL USER_CHARGES @ATOM 1 O1 6.2051 -3.3176 -0.5233 O.2 1 noname -0.2568 2 C1 5.8720 -3.9626 0.4607 C.2 1 noname 0.0978 3 O2 5.4630 -3.3656 1.5797 O.3 1 noname -0.2088 4 C2 5.9620 -5.3325 0.4387 C.2 1 noname 0.0413 5 C3 5.4439 -1.9395 1.6577 C.3 1 noname 0.0457 6 C4 7.2099 -6.0135 0.3977 C.2 1 noname 0.0566 7 C5 4.7599 -6.0675 0.4817 C.2 1 noname -0.0081 8 C6 7.2129 -7.4284 0.3908 C.2 1 noname 0.0518 9 C7 8.4279 -5.3405 0.3998 C.2 1 noname 0.1032 10 C8 4.7809 -7.4695 0.4748 C.2 1 noname -0.0187 11 O3 8.3758 -8.1214 0.3748 O.3 1 noname -0.2772 12 C9 6.0068 -8.1494 0.4268 C.2 1 noname 0.0021 13 O4 9.2438 -5.6044 -0.4731 O.2 1 noname -0.2873 14 C10 8.7518 -4.3724 1.3378 C.2 1 noname 0.0530 15 C11 8.5868 -4.6144 2.7209 C.2 1 noname 0.0604 16 C12 9.2038 -3.0994 0.9219 C.2 1 noname 0.0604 17 O5 8.1728 -5.8203 3.1729 O.3 1 noname -0.2755 18 C13 8.8198 -3.5913 3.6539 C.2 1 noname 0.0192 19 O6 9.3727 -2.8184 -0.3909 O.3 1 noname -0.2755 20 C14 9.4367 -2.0814 1.8619 C.2 1 noname 0.0192 21 C15 9.2217 -2.3053 3.2370 C.2 1 noname 0.0281 22 C16 9.3217 -1.2783 4.1540 C.2 1 noname 0.0951 23 O7 9.9696 -0.2682 3.9190 O.2 1 noname -0.2572 24 O8 8.5547 -1.3352 5.2400 O.3 1 noname -0.2035 25 C17 7.9656 -0.1482 5.7801 C.3 1 noname 0.0834 26 C18 6.6566 -0.5302 6.4851 C.3 1 noname 0.0413 27 C19 8.8666 0.4527 6.8701 C.3 1 noname -0.0245 28 N1 6.0105 -1.5971 5.8012 N.3 1 noname -0.0742 29 C20 7.1155 -0.9171 7.8941 C.3 1 noname -0.0347 30 C21 8.2195 0.0938 8.2161 C.3 1 noname -0.0492 31 C22 4.8135 -2.1171 6.1482 C.2 1 noname 0.0093 32 O9 4.1815 -1.6110 7.1042 O.2 1 noname -0.2963 33 C23 4.2825 -3.2140 5.4353 C.2 1 noname -0.0244 34 C24 5.1354 -4.1270 4.7733 C.2 1 noname -0.0079 35 C25 2.8874 -3.4250 5.3663 C.2 1 noname -0.0079 36 C26 4.6083 -5.2149 4.0563 C.2 1 noname -0.0175 37 C27 2.3594 -4.5119 4.6473 C.2 1 noname -0.0175 38 C28 3.2193 -5.4059 3.9894 C.2 1 noname 0.0141 39 O10 2.7193 -6.4498 3.2914 O.3 1 noname -0.2838 40 H1 5.0999 -1.6415 2.6488 H 1 noname 0.0536 41 H2 6.4459 -1.5425 1.4938 H 1 noname 0.0536 42 H3 4.7639 -1.5345 0.9068 H 1 noname 0.0536 43 H4 3.8609 -5.5825 0.5218 H 1 noname 0.0631 44 H5 3.9069 -7.9934 0.5088 H 1 noname 0.0623 45 H6 8.2738 -9.0953 0.3718 H 1 noname 0.2182 46 H7 6.0198 -9.1693 0.4269 H 1 noname 0.0650 47 H8 8.0968 -5.8923 4.1480 H 1 noname 0.2182 48 H9 8.6667 -3.7813 4.6459 H 1 noname 0.0658 49 H10 9.6687 -1.9043 -0.5819 H 1 noname 0.2182 50 H11 9.7297 -1.1583 1.5360 H 1 noname 0.0658 51 H12 7.7606 0.5797 4.9931 H 1 noname 0.0626 52 H13 6.0055 0.3448 6.5352 H 1 noname 0.0496 53 H14 9.8715 0.0338 6.8071 H 1 noname 0.0294 54 H15 8.9145 1.5368 6.7601 H 1 noname 0.0294 55 H16 6.4695 -1.9801 5.0382 H 1 noname 0.1317 56 H17 6.2965 -0.8521 8.6121 H 1 noname 0.0283 57 H18 7.5315 -1.9251 7.8882 H 1 noname 0.0283 58 H19 8.9505 -0.3361 8.9012 H 1 noname 0.0268 59 H20 7.7775 0.9879 8.6581 H 1 noname 0.0268 60 H21 6.1484 -4.0089 4.8093 H 1 noname 0.0631 61 H22 2.2454 -2.7839 5.8373 H 1 noname 0.0631 62 H23 5.2373 -5.8629 3.5804 H 1 noname 0.0650 63 H24 1.3483 -4.6479 4.6034 H 1 noname 0.0650 64 H25 1.7422 -6.5148 3.2995 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 40 1 8 5 41 1 9 5 42 1 10 6 8 1 11 6 9 1 12 7 10 2 13 7 43 1 14 8 11 1 15 8 12 2 16 9 13 2 17 9 14 1 18 10 12 1 19 10 44 1 20 11 45 1 21 12 46 1 22 14 15 2 23 14 16 1 24 15 17 1 25 15 18 1 26 16 19 1 27 16 20 2 28 17 47 1 29 18 21 2 30 18 48 1 31 19 49 1 32 20 21 1 33 20 50 1 34 21 22 1 35 22 23 2 36 22 24 1 37 24 25 1 38 25 26 1 39 25 27 1 40 25 51 1 41 26 28 1 42 26 29 1 43 26 52 1 44 27 30 1 45 27 53 1 46 27 54 1 47 28 31 1 48 28 55 1 49 29 30 1 50 29 56 1 51 29 57 1 52 30 58 1 53 30 59 1 54 31 32 2 55 31 33 1 56 33 34 2 57 33 35 1 58 34 36 1 59 34 60 1 60 35 37 2 61 35 61 1 62 36 38 2 63 36 62 1 64 37 38 1 65 37 63 1 66 38 39 1 67 39 64 1 @SUBSTRUCTURE 1 noname 1