@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444414 57 60 1 SMALL USER_CHARGES @ATOM 1 S1 30.2158 -11.9031 5.6650 S 1 noname 0.0064 2 O1 29.5488 -13.2870 6.0781 O.2 1 noname -0.1844 3 O2 29.4078 -10.5381 5.5451 O.2 1 noname -0.1844 4 C1 31.0398 -12.1281 4.1561 C.2 1 noname 0.0762 5 C2 31.5307 -11.5911 6.8561 C.3 1 noname 0.0746 6 N1 32.0527 -11.3801 3.6922 N.2 1 noname -0.1964 7 C3 30.7638 -13.1160 3.2222 C.2 1 noname 0.0108 8 C4 32.1597 -10.2010 6.9741 C.3 1 noname -0.0321 9 C5 31.2747 -10.7410 8.1021 C.3 1 noname -0.0321 10 C6 32.3917 -11.8990 2.5003 C.2 1 noname -0.0232 11 N2 31.6157 -12.9590 2.1982 N.3 1 noname 0.0180 12 C7 31.6587 -13.7639 1.0153 C.3 1 noname 0.1023 13 C8 32.9296 -14.5088 0.9284 C.2 1 noname 0.1460 14 C9 31.4406 -12.9159 -0.2595 C.3 1 noname -0.0228 15 O3 33.9945 -13.8648 0.7924 O.2 1 noname -0.2672 16 N3 32.8965 -15.8627 0.9994 N.3 1 noname -0.1061 17 C10 30.1456 -12.0758 -0.2194 C.3 1 noname -0.0391 18 C11 33.9615 -16.7007 0.9455 C.2 1 noname 0.0575 19 C12 30.0926 -11.1748 -1.4674 C.3 1 noname -0.0503 20 C13 28.8896 -12.9678 -0.1654 C.3 1 noname -0.0503 21 N4 35.2404 -16.2647 0.7995 N.2 1 noname -0.2150 22 C14 33.7304 -18.0816 1.0475 C.2 1 noname 0.0149 23 C15 28.8196 -10.3158 -1.4633 C.3 1 noname -0.0530 24 C16 27.6146 -12.1108 -0.1723 C.3 1 noname -0.0530 25 C17 36.3134 -17.0916 0.7486 C.2 1 noname 0.0557 26 C18 34.8204 -18.9666 1.0005 C.2 1 noname 0.0204 27 C19 27.5735 -11.2117 -1.4163 C.3 1 noname -0.0533 28 C20 36.1373 -18.4866 0.8506 C.2 1 noname 0.0264 29 C21 37.2432 -19.3595 0.8047 C.2 1 noname 0.0911 30 O4 37.1052 -20.6005 0.8967 O.2 1 noname -0.2581 31 O5 38.5021 -18.8915 0.6607 O.3 1 noname -0.2180 32 H1 32.1637 -12.4750 6.9231 H 1 noname 0.0504 33 H2 30.0397 -13.8299 3.3043 H 1 noname 0.0825 34 H3 33.2346 -10.1030 7.1171 H 1 noname 0.0283 35 H4 31.8016 -9.3930 6.3352 H 1 noname 0.0283 36 H5 31.7166 -11.0270 9.0561 H 1 noname 0.0283 37 H6 30.2847 -10.3160 8.2711 H 1 noname 0.0283 38 H7 33.1356 -11.5350 1.9033 H 1 noname 0.1016 39 H8 30.8536 -14.5008 1.0574 H 1 noname 0.0606 40 H9 31.4026 -13.5768 -1.1264 H 1 noname 0.0293 41 H10 32.2856 -12.2358 -0.3835 H 1 noname 0.0293 42 H11 32.0245 -16.2717 1.1055 H 1 noname 0.1387 43 H12 30.1615 -11.4358 0.6625 H 1 noname 0.0303 44 H13 30.1075 -11.7918 -2.3673 H 1 noname 0.0269 45 H14 30.9615 -10.5168 -1.4763 H 1 noname 0.0269 46 H15 28.8786 -13.6397 -1.0243 H 1 noname 0.0269 47 H16 28.8966 -13.5607 0.7485 H 1 noname 0.0269 48 H17 32.7824 -18.4436 1.1576 H 1 noname 0.0656 49 H18 28.8275 -9.6577 -0.5933 H 1 noname 0.0266 50 H19 28.7915 -9.7077 -2.3683 H 1 noname 0.0266 51 H20 26.7415 -12.7647 -0.1723 H 1 noname 0.0266 52 H21 27.5916 -11.4897 0.7246 H 1 noname 0.0266 53 H22 37.2453 -16.6896 0.6377 H 1 noname 0.0848 54 H23 34.6443 -19.9695 1.0786 H 1 noname 0.0632 55 H24 26.6805 -10.5867 -1.3802 H 1 noname 0.0266 56 H25 27.5365 -11.8326 -2.3122 H 1 noname 0.0266 57 H26 39.1821 -19.5954 0.6458 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 9 1 14 8 34 1 15 8 35 1 16 9 36 1 17 9 37 1 18 10 11 1 19 10 38 1 20 11 12 1 21 12 13 1 22 12 14 1 23 12 39 1 24 13 15 2 25 13 16 1 26 14 17 1 27 14 40 1 28 14 41 1 29 16 18 1 30 16 42 1 31 17 19 1 32 17 20 1 33 17 43 1 34 18 21 2 35 18 22 1 36 19 23 1 37 19 44 1 38 19 45 1 39 20 24 1 40 20 46 1 41 20 47 1 42 21 25 1 43 22 26 2 44 22 48 1 45 23 27 1 46 23 49 1 47 23 50 1 48 24 27 1 49 24 51 1 50 24 52 1 51 25 28 2 52 25 53 1 53 26 28 1 54 26 54 1 55 27 55 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