@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443177 46 50 1 SMALL USER_CHARGES @ATOM 1 S1 28.0783 -21.9323 0.9776 S.3 1 noname -0.1496 2 C1 27.6723 -20.3923 1.6746 C.2 1 noname 0.1124 3 C2 29.7082 -21.3623 0.9307 C.2 1 noname 0.0479 4 N1 28.6972 -19.5403 1.8487 N.2 1 noname -0.1904 5 N2 26.4263 -20.0213 2.0337 N.3 1 noname -0.0921 6 C3 29.8531 -20.0723 1.4347 C.2 1 noname 0.0391 7 C4 30.8181 -22.0732 0.4488 C.2 1 noname 0.0068 8 C5 25.3182 -20.7842 1.9127 C.2 1 noname 0.1408 9 C6 31.1130 -19.4593 1.4718 C.2 1 noname -0.0030 10 C7 32.1070 -21.4832 0.4728 C.2 1 noname -0.0227 11 O1 25.3312 -21.9450 1.4448 O.2 1 noname -0.2727 12 C8 24.0393 -20.2201 2.3398 C.3 1 noname 0.0406 13 C9 32.2309 -20.1672 0.9919 C.2 1 noname -0.0237 14 C10 33.2428 -22.1901 -0.0100 C.2 1 noname 0.0100 15 C11 23.8772 -19.5991 3.7358 C.3 1 noname -0.0043 16 C12 23.1783 -20.9191 3.3938 C.3 1 noname -0.0339 17 C13 33.2938 -23.4640 -0.5739 C.2 1 noname 0.0275 18 C14 34.5717 -21.7801 -0.0309 C.2 1 noname -0.0736 19 C15 23.1622 -18.3271 3.8838 C.2 1 noname -0.0644 20 N3 34.5616 -23.7679 -0.8969 N.2 1 noname -0.2990 21 N4 35.3066 -22.7620 -0.5689 N.3 1 noname -0.0304 22 C16 23.6101 -17.1822 3.1999 C.2 1 noname -0.0465 23 C17 22.0322 -18.2391 4.7178 C.2 1 noname -0.0465 24 C18 22.9271 -15.9622 3.3419 C.2 1 noname -0.0294 25 C19 21.3502 -17.0181 4.8578 C.2 1 noname -0.0294 26 C20 21.7931 -15.8691 4.1690 C.2 1 noname -0.0002 27 O2 21.1831 -14.6501 4.2520 O.3 1 noname -0.2774 28 C21 20.0171 -14.4261 5.0501 C.3 1 noname 0.0423 29 H1 26.3182 -19.1342 2.4087 H 1 noname 0.1394 30 H2 30.6740 -23.0161 0.0878 H 1 noname 0.0644 31 H3 31.2180 -18.5143 1.8418 H 1 noname 0.0646 32 H4 23.5422 -19.7931 1.4689 H 1 noname 0.0404 33 H5 33.1408 -19.7072 1.0259 H 1 noname 0.0629 34 H6 24.7231 -19.6030 4.4258 H 1 noname 0.0360 35 H7 23.5162 -21.8480 3.8558 H 1 noname 0.0281 36 H8 22.0963 -20.9600 3.2638 H 1 noname 0.0281 37 H9 32.4967 -24.0819 -0.7249 H 1 noname 0.0863 38 H10 34.9376 -20.8891 0.3050 H 1 noname 0.0813 39 H11 36.2675 -22.7249 -0.6958 H 1 noname 0.1747 40 H12 24.4320 -17.2341 2.5960 H 1 noname 0.0626 41 H13 21.7032 -19.0630 5.2228 H 1 noname 0.0626 42 H14 23.2581 -15.1371 2.8400 H 1 noname 0.0650 43 H15 20.5312 -16.9710 5.4638 H 1 noname 0.0650 44 H16 19.7201 -13.3821 4.9531 H 1 noname 0.0535 45 H17 19.1971 -15.0590 4.7071 H 1 noname 0.0535 46 H18 20.2301 -14.6360 6.0990 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 29 1 10 6 9 1 11 7 10 2 12 7 30 1 13 8 11 2 14 8 12 1 15 9 13 2 16 9 31 1 17 10 14 1 18 10 13 1 19 12 15 1 20 12 16 1 21 12 32 1 22 13 33 1 23 14 17 1 24 14 18 2 25 15 19 1 26 15 16 1 27 15 34 1 28 16 35 1 29 16 36 1 30 17 20 2 31 17 37 1 32 18 21 1 33 18 38 1 34 19 22 2 35 19 23 1 36 20 21 1 37 21 39 1 38 22 24 1 39 22 40 1 40 23 25 2 41 23 41 1 42 24 26 2 43 24 42 1 44 25 26 1 45 25 43 1 46 26 27 1 47 27 28 1 48 28 44 1 49 28 45 1 50 28 46 1 @SUBSTRUCTURE 1 noname 1