@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3289 39 41 1 SMALL USER_CHARGES @ATOM 1 O1 -4.5540 -1.9249 -1.6623 O.3 1 noname -0.2630 2 C1 -3.6431 -1.1718 -0.9712 C.2 1 noname 0.0599 3 C2 -5.7931 -1.4299 -2.1742 C.3 1 noname 0.0424 4 C3 -3.7791 0.2021 -0.6512 C.2 1 noname 0.0449 5 C4 -2.4911 -1.8698 -0.5692 C.2 1 noname 0.0374 6 O2 -4.9031 0.8701 -1.0521 O.3 1 noname -0.2654 7 C5 -2.7511 0.8461 0.0738 C.2 1 noname 0.0254 8 C6 -1.4712 -1.2248 0.1478 C.2 1 noname 0.0454 9 C7 -5.1272 2.2612 -0.8061 C.3 1 noname 0.0424 10 C8 -1.5972 0.1452 0.4759 C.2 1 noname -0.0208 11 N1 -0.3702 -1.9197 0.5198 N.2 1 noname -0.2595 12 C9 -0.5342 0.7293 1.1969 C.2 1 noname 0.0347 13 C10 0.6347 -1.3356 1.2099 C.2 1 noname 0.0393 14 N2 0.5396 -0.0266 1.5360 N.2 1 noname -0.2510 15 N3 -0.5653 2.0343 1.5550 N.3 1 noname -0.1020 16 C11 0.4886 2.6714 2.2650 C.3 1 noname 0.0265 17 C12 0.1666 4.0924 2.4880 C.2 1 noname -0.0486 18 C13 0.0305 4.6055 3.7941 C.2 1 noname -0.0531 19 C14 -0.0014 4.9595 1.3881 C.2 1 noname -0.0531 20 C15 -0.2744 5.9625 3.9981 C.2 1 noname -0.0594 21 C16 -0.3074 6.3165 1.5911 C.2 1 noname -0.0594 22 C17 -0.4435 6.8186 2.8962 C.2 1 noname -0.0613 23 H1 -6.3131 -2.2438 -2.6772 H 1 noname 0.0535 24 H2 -6.4191 -1.0628 -1.3592 H 1 noname 0.0535 25 H3 -5.6131 -0.6298 -2.8942 H 1 noname 0.0535 26 H4 -2.3951 -2.8587 -0.8021 H 1 noname 0.0674 27 H5 -2.8472 1.8342 0.3068 H 1 noname 0.0659 28 H6 -6.0902 2.5422 -1.2330 H 1 noname 0.0535 29 H7 -5.1472 2.4582 0.2669 H 1 noname 0.0535 30 H8 -4.3462 2.8602 -1.2770 H 1 noname 0.0535 31 H9 1.4566 -1.8756 1.4809 H 1 noname 0.1062 32 H10 -1.3413 2.5634 1.3140 H 1 noname 0.1300 33 H11 1.4136 2.6024 1.6880 H 1 noname 0.0482 34 H12 0.6366 2.1574 3.2180 H 1 noname 0.0482 35 H13 0.1525 3.9915 4.6001 H 1 noname 0.0626 36 H14 0.0985 4.6025 0.4371 H 1 noname 0.0626 37 H15 -0.3715 6.3266 4.9462 H 1 noname 0.0622 38 H16 -0.4285 6.9376 0.7902 H 1 noname 0.0622 39 H17 -0.6645 7.8036 3.0442 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 2 5 3 23 1 6 3 24 1 7 3 25 1 8 4 6 1 9 4 7 2 10 5 8 1 11 5 26 1 12 6 9 1 13 7 10 1 14 7 27 1 15 8 11 2 16 8 10 1 17 9 28 1 18 9 29 1 19 9 30 1 20 10 12 2 21 11 13 1 22 12 14 1 23 12 15 1 24 13 14 2 25 13 31 1 26 15 16 1 27 15 32 1 28 16 17 1 29 16 33 1 30 16 34 1 31 17 18 2 32 17 19 1 33 18 20 1 34 18 35 1 35 19 21 2 36 19 36 1 37 20 22 2 38 20 37 1 39 21 22 1 40 21 38 1 41 22 39 1 @SUBSTRUCTURE 1 noname 1