@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443189 52 56 1 SMALL USER_CHARGES @ATOM 1 S1 7.4259 -19.9470 2.6797 S.3 1 noname -0.1496 2 C1 6.3399 -18.7370 2.0647 C.2 1 noname 0.1124 3 C2 8.0568 -20.0439 1.0748 C.2 1 noname 0.0471 4 N1 6.4629 -18.4510 0.7568 N.2 1 noname -0.1907 5 N2 5.4169 -18.0910 2.8058 N.3 1 noname -0.0921 6 C3 7.4278 -19.1789 0.1839 C.2 1 noname 0.0371 7 C4 9.0957 -20.8838 0.6459 C.2 1 noname 0.0039 8 C5 5.2009 -18.2869 4.1247 C.2 1 noname 0.1408 9 C6 7.8207 -19.1308 -1.1599 C.2 1 noname -0.0038 10 C7 9.5216 -20.8588 -0.7069 C.2 1 noname -0.0241 11 O1 5.8488 -19.1078 4.8127 O.2 1 noname -0.2727 12 C8 4.1639 -17.4979 4.7887 C.3 1 noname 0.0406 13 C9 8.8626 -19.9698 -1.5968 C.2 1 noname -0.0267 14 C10 10.5805 -21.7027 -1.1578 C.2 1 noname -0.0031 15 C11 3.0459 -18.2138 5.5588 C.3 1 noname -0.0043 16 C12 2.7229 -17.4388 4.2768 C.3 1 noname -0.0339 17 C13 10.7815 -22.9936 -0.6197 C.2 1 noname 0.0094 18 C14 11.4834 -21.2887 -2.1646 C.2 1 noname -0.0175 19 C15 2.6529 -17.7438 6.8927 C.2 1 noname -0.0644 20 N3 11.7934 -23.7805 -1.0617 N.2 1 noname -0.2472 21 C16 12.5293 -22.1186 -2.6096 C.2 1 noname -0.0050 22 C17 3.6118 -17.6488 7.9177 C.2 1 noname -0.0465 23 C18 1.3149 -17.3998 7.1588 C.2 1 noname -0.0465 24 C19 12.6603 -23.3885 -2.0246 C.2 1 noname 0.0077 25 C20 13.4743 -21.6766 -3.6474 C.3 1 noname 0.0698 26 C21 3.2367 -17.2058 9.1977 C.2 1 noname -0.0294 27 C22 0.9428 -16.9568 8.4397 C.2 1 noname -0.0294 28 O2 13.4072 -22.5455 -4.7703 O.3 1 noname -0.3915 29 C23 1.8968 -16.8548 9.4677 C.2 1 noname -0.0002 30 O3 1.4567 -16.4167 10.6847 O.3 1 noname -0.2774 31 C24 2.3316 -16.2527 11.8047 C.3 1 noname 0.0423 32 H1 4.8669 -17.4320 2.3558 H 1 noname 0.1394 33 H2 9.5436 -21.4977 1.3279 H 1 noname 0.0644 34 H3 7.3567 -18.4978 -1.8128 H 1 noname 0.0646 35 H4 4.6248 -16.5989 5.2008 H 1 noname 0.0404 36 H5 9.1305 -19.9317 -2.5807 H 1 noname 0.0629 37 H6 2.9978 -19.3037 5.5498 H 1 noname 0.0360 38 H7 2.1739 -16.4978 4.3188 H 1 noname 0.0281 39 H8 2.4328 -17.9808 3.3759 H 1 noname 0.0281 40 H9 10.1615 -23.3606 0.1032 H 1 noname 0.0845 41 H10 11.3934 -20.3597 -2.5786 H 1 noname 0.0633 42 H11 4.5827 -17.9028 7.7338 H 1 noname 0.0626 43 H12 0.6119 -17.4708 6.4229 H 1 noname 0.0626 44 H13 13.4062 -24.0184 -2.3225 H 1 noname 0.0842 45 H14 13.2452 -20.6616 -3.9784 H 1 noname 0.0615 46 H15 14.4881 -21.6905 -3.2444 H 1 noname 0.0615 47 H16 3.9437 -17.1408 9.9297 H 1 noname 0.0650 48 H17 -0.0301 -16.7088 8.6248 H 1 noname 0.0650 49 H18 14.0191 -22.3124 -5.4993 H 1 noname 0.2105 50 H19 1.7516 -15.8947 12.6547 H 1 noname 0.0535 51 H20 2.7916 -17.2056 12.0687 H 1 noname 0.0535 52 H21 3.1075 -15.5207 11.5737 H 1 noname 0.0535 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 6 1 8 5 8 1 9 5 32 1 10 6 9 1 11 7 10 2 12 7 33 1 13 8 11 2 14 8 12 1 15 9 13 2 16 9 34 1 17 10 14 1 18 10 13 1 19 12 15 1 20 12 16 1 21 12 35 1 22 13 36 1 23 14 17 2 24 14 18 1 25 15 19 1 26 15 16 1 27 15 37 1 28 16 38 1 29 16 39 1 30 17 20 1 31 17 40 1 32 18 21 2 33 18 41 1 34 19 22 2 35 19 23 1 36 20 24 2 37 21 25 1 38 21 24 1 39 22 26 1 40 22 42 1 41 23 27 2 42 23 43 1 43 24 44 1 44 25 28 1 45 25 45 1 46 25 46 1 47 26 29 2 48 26 47 1 49 27 29 1 50 27 48 1 51 28 49 1 52 29 30 1 53 30 31 1 54 31 50 1 55 31 51 1 56 31 52 1 @SUBSTRUCTURE 1 noname 1