@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444409 57 60 1 SMALL USER_CHARGES @ATOM 1 S1 32.9909 -12.9991 4.1986 S 1 noname 0.0064 2 O1 33.0528 -12.5140 5.7116 O.2 1 noname -0.1844 3 O2 32.4609 -14.4260 3.7367 O.2 1 noname -0.1844 4 C1 34.5498 -12.7541 3.4756 C.2 1 noname 0.0762 5 C2 31.8529 -11.8431 3.4067 C.3 1 noname 0.0745 6 N1 35.5387 -11.9880 3.9617 N.2 1 noname -0.1964 7 C3 34.9667 -13.2830 2.2647 C.2 1 noname 0.0108 8 C4 32.3378 -10.3960 3.2687 C.3 1 noname -0.0335 9 C5 31.7218 -11.9400 1.8828 C.3 1 noname -0.0335 10 C6 36.5407 -12.0470 3.0678 C.2 1 noname -0.0232 11 N2 36.2016 -12.8230 2.0198 N.3 1 noname 0.0180 12 C7 32.3778 -10.5640 1.7468 C.3 1 noname -0.0503 13 C8 36.9666 -13.0829 0.8379 C.3 1 noname 0.1023 14 C9 38.1895 -13.8469 1.1509 C.2 1 noname 0.1460 15 C10 37.3165 -11.7749 0.0909 C.3 1 noname -0.0228 16 O3 39.0625 -13.3138 1.8730 O.2 1 noname -0.2672 17 N3 38.3235 -15.0958 0.6400 N.3 1 noname -0.1061 18 C11 36.0695 -10.9139 -0.1899 C.3 1 noname -0.0391 19 C12 39.3704 -15.9357 0.8260 C.2 1 noname 0.0575 20 C13 36.4025 -9.6629 -1.0039 C.3 1 noname -0.0503 21 C14 35.0155 -11.6189 -1.0518 C.3 1 noname -0.0503 22 N4 40.4563 -15.6117 1.5750 N.2 1 noname -0.2150 23 C15 39.3283 -17.2007 0.2161 C.2 1 noname 0.0149 24 C16 35.0435 -9.2099 -1.5448 C.3 1 noname -0.0530 25 C17 34.2084 -10.4889 -1.7038 C.3 1 noname -0.0530 26 C18 41.5082 -16.4446 1.7690 C.2 1 noname 0.0557 27 C19 40.4013 -18.0876 0.3971 C.2 1 noname 0.0204 28 C20 41.5172 -17.7245 1.1791 C.2 1 noname 0.0264 29 C21 42.5981 -18.6095 1.3641 C.2 1 noname 0.0911 30 O4 43.5930 -18.2974 2.0561 O.2 1 noname -0.2581 31 O5 42.6060 -19.8364 0.7982 O.3 1 noname -0.2180 32 H1 30.9068 -11.9490 3.9387 H 1 noname 0.0504 33 H2 34.4157 -13.8889 1.6558 H 1 noname 0.0825 34 H3 31.6188 -9.6530 3.6158 H 1 noname 0.0282 35 H4 33.2938 -10.1670 3.7398 H 1 noname 0.0282 36 H5 32.2498 -12.7670 1.4088 H 1 noname 0.0282 37 H6 30.6888 -11.9750 1.5328 H 1 noname 0.0282 38 H7 37.4286 -11.5519 3.1618 H 1 noname 0.1016 39 H8 31.8068 -9.8280 1.1789 H 1 noname 0.0267 40 H9 33.3837 -10.5909 1.3299 H 1 noname 0.0267 41 H10 36.3655 -13.6879 0.1559 H 1 noname 0.0606 42 H11 37.7955 -12.0239 -0.8569 H 1 noname 0.0293 43 H12 38.0134 -11.1849 0.6880 H 1 noname 0.0293 44 H13 37.5954 -15.4197 0.0890 H 1 noname 0.1387 45 H14 35.6145 -10.6019 0.7510 H 1 noname 0.0303 46 H15 37.0624 -9.9179 -1.8348 H 1 noname 0.0269 47 H16 36.8594 -8.8929 -0.3818 H 1 noname 0.0269 48 H17 35.5044 -12.2108 -1.8268 H 1 noname 0.0269 49 H18 34.3734 -12.2578 -0.4448 H 1 noname 0.0269 50 H19 38.5273 -17.4766 -0.3528 H 1 noname 0.0656 51 H20 34.5644 -8.5498 -0.8198 H 1 noname 0.0266 52 H21 35.1574 -8.6929 -2.4977 H 1 noname 0.0266 53 H22 34.0424 -10.7088 -2.7597 H 1 noname 0.0266 54 H23 33.2494 -10.3698 -1.1977 H 1 noname 0.0266 55 H24 42.2902 -16.1306 2.3471 H 1 noname 0.0848 56 H25 40.3622 -19.0055 -0.0497 H 1 noname 0.0632 57 H26 43.4100 -20.3563 1.0022 H 1 noname 0.2216 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 2 7 5 8 1 8 5 9 1 9 5 32 1 10 6 10 2 11 7 11 1 12 7 33 1 13 8 12 1 14 8 34 1 15 8 35 1 16 9 12 1 17 9 36 1 18 9 37 1 19 10 11 1 20 10 38 1 21 11 13 1 22 12 39 1 23 12 40 1 24 13 14 1 25 13 15 1 26 13 41 1 27 14 16 2 28 14 17 1 29 15 18 1 30 15 42 1 31 15 43 1 32 17 19 1 33 17 44 1 34 18 20 1 35 18 21 1 36 18 45 1 37 19 22 2 38 19 23 1 39 20 24 1 40 20 46 1 41 20 47 1 42 21 25 1 43 21 48 1 44 21 49 1 45 22 26 1 46 23 27 2 47 23 50 1 48 24 25 1 49 24 51 1 50 24 52 1 51 25 53 1 52 25 54 1 53 26 28 2 54 26 55 1 55 27 28 1 56 27 56 1 57 28 29 1 58 29 30 2 59 29 31 1 60 31 57 1 @SUBSTRUCTURE 1 noname 1