@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4086 43 46 1 SMALL USER_CHARGES @ATOM 1 O1 6.6046 -1.6483 -5.7339 O.2 1 noname -0.1448 2 N1 5.7547 -1.7602 -4.8898 N.2 1 noname -0.0156 3 O2 4.6217 -1.5502 -5.2438 O.3 1 noname -0.1448 4 C1 6.0566 -2.1071 -3.6018 C.2 1 noname 0.0350 5 C2 7.3835 -2.4061 -3.2208 C.2 1 noname 0.0285 6 C3 5.0506 -2.1741 -2.6118 C.2 1 noname 0.0285 7 C4 7.6944 -2.7620 -1.8978 C.2 1 noname -0.0248 8 C5 5.3595 -2.5300 -1.2889 C.2 1 noname -0.0248 9 C6 6.6835 -2.8370 -0.9198 C.2 1 noname -0.0143 10 C7 7.0214 -3.2019 0.4750 C.3 1 noname 0.0363 11 N2 7.6653 -4.4998 0.5831 N.3 1 noname -0.1253 12 C8 9.0322 -4.5318 0.7801 C.2 1 noname 0.1048 13 C9 6.9423 -5.6867 0.4941 C.2 1 noname -0.0094 14 O3 9.6571 -3.4458 0.8461 O.2 1 noname -0.2720 15 C10 9.7481 -5.7537 0.8852 C.2 1 noname 0.0339 16 C11 7.6032 -6.9486 0.5882 C.2 1 noname -0.0173 17 C12 5.5363 -5.6757 0.3152 C.2 1 noname 0.0068 18 C13 11.1540 -5.7766 1.0802 C.2 1 noname 0.0678 19 C14 9.0261 -6.9756 0.7872 C.2 1 noname 0.0009 20 C15 6.8292 -8.1325 0.4832 C.2 1 noname -0.0009 21 C16 4.7893 -6.8556 0.2152 C.2 1 noname 0.0330 22 O4 11.8909 -4.6457 1.1822 O.3 1 noname -0.2672 23 C17 11.8439 -6.9946 1.1782 C.2 1 noname 0.0359 24 C18 9.7540 -8.1895 0.8922 C.2 1 noname -0.0371 25 C19 5.4413 -8.0935 0.2973 C.2 1 noname 0.0273 26 O5 3.4503 -6.7675 0.0413 O.3 1 noname -0.2749 27 O6 13.1838 -7.0035 1.3622 O.3 1 noname -0.2750 28 C20 11.1419 -8.2015 1.0842 C.2 1 noname -0.0008 29 O7 4.7632 -9.2613 0.2033 O.3 1 noname -0.2761 30 H1 8.1344 -2.3610 -3.9118 H 1 noname 0.0647 31 H2 4.0826 -1.9601 -2.8548 H 1 noname 0.0647 32 H3 8.6623 -2.9670 -1.6488 H 1 noname 0.0626 33 H4 4.6135 -2.5660 -0.5929 H 1 noname 0.0626 34 H5 7.6583 -2.4019 0.8581 H 1 noname 0.0490 35 H6 6.1344 -3.1809 1.1111 H 1 noname 0.0490 36 H7 5.0293 -4.7967 0.2572 H 1 noname 0.0668 37 H8 7.2612 -9.0524 0.5393 H 1 noname 0.0658 38 H9 12.8478 -4.8066 1.3222 H 1 noname 0.2183 39 H10 9.2900 -9.0934 0.8303 H 1 noname 0.0630 40 H11 2.9773 -7.6204 -0.0216 H 1 noname 0.2183 41 H12 13.5828 -7.8964 1.4183 H 1 noname 0.2183 42 H13 11.6389 -9.0904 1.1553 H 1 noname 0.0651 43 H14 3.7983 -9.1773 0.0714 H 1 noname 0.2183 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 2 5 4 6 1 6 5 7 1 7 5 30 1 8 6 8 2 9 6 31 1 10 7 9 2 11 7 32 1 12 8 9 1 13 8 33 1 14 9 10 1 15 10 11 1 16 10 34 1 17 10 35 1 18 11 12 1 19 11 13 1 20 12 14 2 21 12 15 1 22 13 16 2 23 13 17 1 24 15 18 2 25 15 19 1 26 16 20 1 27 16 19 1 28 17 21 2 29 17 36 1 30 18 22 1 31 18 23 1 32 19 24 2 33 20 25 2 34 20 37 1 35 21 26 1 36 21 25 1 37 22 38 1 38 23 27 1 39 23 28 2 40 24 28 1 41 24 39 1 42 25 29 1 43 26 40 1 44 27 41 1 45 28 42 1 46 29 43 1 @SUBSTRUCTURE 1 noname 1