@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442149 53 56 1 SMALL USER_CHARGES @ATOM 1 S1 34.5255 -10.6010 3.4347 S.3 1 noname -0.2058 2 C1 33.0094 -11.4430 3.4508 C.2 1 noname 0.0805 3 C2 34.3635 -10.5130 1.7147 C.2 1 noname 0.0243 4 N1 32.4563 -11.6260 2.2398 N.2 1 noname -0.2275 5 N2 32.4783 -11.8570 4.6259 N.3 1 noname 0.0498 6 C3 33.1994 -11.1119 1.2537 C.2 1 noname 0.0192 7 C4 35.3655 -9.8679 0.8617 C.3 1 noname 0.0289 8 C5 31.3032 -12.5150 4.7889 C.2 1 noname 0.0378 9 N3 30.4991 -12.8379 3.7469 N.2 1 noname -0.2462 10 C6 30.9081 -12.8749 6.0860 C.2 1 noname -0.0306 11 C7 29.3280 -13.4949 3.9080 C.2 1 noname 0.0804 12 C8 29.6860 -13.5569 6.2531 C.2 1 noname 0.0128 13 N4 28.9440 -13.8468 5.1551 N.2 1 noname -0.2660 14 N5 28.5449 -13.8058 2.8560 N.3 1 noname -0.0675 15 C9 29.1480 -14.0149 7.5542 C.3 1 noname 0.0635 16 C10 28.8759 -13.4758 1.5130 C.3 1 noname 0.0144 17 C11 29.8300 -13.5248 8.7743 C.2 1 noname -0.0535 18 C12 27.8768 -14.1547 0.5620 C.3 1 noname -0.0348 19 C13 28.8618 -11.9457 1.2860 C.3 1 noname -0.0348 20 C14 30.5869 -14.4028 9.5784 C.2 1 noname -0.0570 21 C15 29.7199 -12.1707 9.1544 C.2 1 noname -0.0570 22 C16 28.3047 -13.9677 -0.9069 C.3 1 noname -0.0255 23 C17 28.5388 -11.5566 -0.1699 C.3 1 noname -0.0255 24 C18 31.2329 -13.9317 10.7356 C.2 1 noname -0.0613 25 C19 30.3639 -11.6996 10.3115 C.2 1 noname -0.0613 26 C20 29.0257 -12.6276 -1.1579 C.3 1 noname 0.0542 27 C21 31.1218 -12.5806 11.1017 C.2 1 noname -0.0629 28 O1 30.4307 -12.7945 -1.0139 O.3 1 noname -0.3930 29 H1 32.9883 -11.6619 5.4270 H 1 noname 0.1381 30 H2 32.9343 -11.1579 0.2697 H 1 noname 0.0851 31 H3 36.3245 -10.3668 0.9958 H 1 noname 0.0288 32 H4 35.0754 -9.9238 -0.1892 H 1 noname 0.0288 33 H5 35.4614 -8.8208 1.1508 H 1 noname 0.0288 34 H6 31.5021 -12.6489 6.8841 H 1 noname 0.0675 35 H7 27.7268 -14.2968 3.0261 H 1 noname 0.1315 36 H8 28.1019 -13.7078 7.6143 H 1 noname 0.0381 37 H9 29.1619 -15.1069 7.5383 H 1 noname 0.0381 38 H10 29.8719 -13.8618 1.2850 H 1 noname 0.0469 39 H11 26.8897 -13.7127 0.7090 H 1 noname 0.0283 40 H12 27.8217 -15.2217 0.7830 H 1 noname 0.0283 41 H13 28.1197 -11.4816 1.9371 H 1 noname 0.0283 42 H14 29.8448 -11.5486 1.5431 H 1 noname 0.0283 43 H15 30.6739 -15.3858 9.3195 H 1 noname 0.0625 44 H16 29.1708 -11.5236 8.5864 H 1 noname 0.0625 45 H17 27.4117 -14.0136 -1.5319 H 1 noname 0.0293 46 H18 28.9677 -14.7847 -1.1939 H 1 noname 0.0293 47 H19 27.4596 -11.4455 -0.2789 H 1 noname 0.0293 48 H20 29.0137 -10.6025 -0.4009 H 1 noname 0.0293 49 H21 31.7809 -14.5726 11.3097 H 1 noname 0.0622 50 H22 30.2808 -10.7175 10.5786 H 1 noname 0.0622 51 H23 28.8197 -12.2975 -2.1769 H 1 noname 0.0600 52 H24 31.5908 -12.2385 11.9407 H 1 noname 0.0622 53 H25 30.8227 -13.4625 -1.6138 H 1 noname 0.2104 @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 29 1 10 6 30 1 11 7 31 1 12 7 32 1 13 7 33 1 14 8 9 2 15 8 10 1 16 9 11 1 17 10 12 2 18 10 34 1 19 11 13 2 20 11 14 1 21 12 15 1 22 12 13 1 23 14 16 1 24 14 35 1 25 15 17 1 26 15 36 1 27 15 37 1 28 16 18 1 29 16 19 1 30 16 38 1 31 17 20 2 32 17 21 1 33 18 22 1 34 18 39 1 35 18 40 1 36 19 23 1 37 19 41 1 38 19 42 1 39 20 24 1 40 20 43 1 41 21 25 2 42 21 44 1 43 22 26 1 44 22 45 1 45 22 46 1 46 23 26 1 47 23 47 1 48 23 48 1 49 24 27 2 50 24 49 1 51 25 27 1 52 25 50 1 53 26 28 1 54 26 51 1 55 27 52 1 56 28 53 1 @SUBSTRUCTURE 1 noname 1