@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50440169 45 47 1 SMALL USER_CHARGES @ATOM 1 S1 32.4714 -4.6989 -0.9024 S.3 1 noname -0.1822 2 C1 30.9804 -4.9129 -0.0374 C.2 1 noname 0.0856 3 C2 32.2494 -2.9969 -0.6994 C.2 1 noname 0.0462 4 N1 30.3953 -3.7638 0.3516 N.2 1 noname -0.2141 5 C3 30.4393 -6.1868 0.2316 C.2 1 noname -0.0264 6 C4 31.0903 -2.6768 -0.0074 C.2 1 noname 0.0423 7 C5 31.1063 -7.3497 -0.2043 C.2 1 noname 0.0143 8 C6 29.2283 -6.3318 0.9406 C.2 1 noname -0.0254 9 C7 30.6653 -1.3097 0.2996 C.3 1 noname 0.0444 10 C8 30.5872 -8.6297 0.0647 C.2 1 noname 0.0364 11 C9 28.6972 -7.6057 1.2007 C.2 1 noname -0.0110 12 S2 31.8962 -0.5056 1.3436 S.3 1 noname -0.0320 13 O1 31.2932 -9.6986 -0.3992 O.3 1 noname -0.2663 14 C10 29.3682 -8.7656 0.7618 C.2 1 noname 0.0407 15 C11 31.2582 1.0843 1.6057 C.2 1 noname 0.0777 16 C12 31.7581 -10.7006 0.5088 C.3 1 noname 0.0424 17 O2 28.8811 -10.0266 0.9648 O.3 1 noname -0.2636 18 N2 31.9361 1.9564 2.3887 N.2 1 noname -0.2615 19 N3 30.0911 1.4734 1.0397 N.2 1 noname -0.2615 20 C13 27.6800 -10.2925 1.6928 C.3 1 noname 0.0507 21 C14 31.4751 3.2074 2.6197 C.2 1 noname 0.0379 22 C15 29.5850 2.7134 1.2378 C.2 1 noname 0.0379 23 C16 27.4570 -11.8065 1.7339 C.3 1 noname -0.0410 24 N4 32.1850 4.0304 3.4028 N.3 1 noname -0.1151 25 C17 30.2700 3.6325 2.0458 C.2 1 noname -0.0235 26 N5 28.4280 3.0475 0.6528 N.3 1 noname -0.1151 27 H1 32.9043 -2.2998 -1.0533 H 1 noname 0.0759 28 H2 31.9842 -7.2797 -0.7212 H 1 noname 0.0658 29 H3 28.7202 -5.5087 1.2707 H 1 noname 0.0630 30 H4 29.7102 -1.3317 0.8266 H 1 noname 0.0451 31 H5 30.5483 -0.7467 -0.6273 H 1 noname 0.0451 32 H6 27.8152 -7.6816 1.7068 H 1 noname 0.0651 33 H7 32.3841 -11.4045 -0.0400 H 1 noname 0.0535 34 H8 32.3540 -10.2445 1.3009 H 1 noname 0.0535 35 H9 30.9260 -11.2485 0.9498 H 1 noname 0.0535 36 H10 27.7670 -9.9175 2.7139 H 1 noname 0.0569 37 H11 26.8280 -9.8205 1.1999 H 1 noname 0.0569 38 H12 26.5440 -12.0264 2.2889 H 1 noname 0.0254 39 H13 27.3640 -12.1895 0.7179 H 1 noname 0.0254 40 H14 28.3029 -12.2874 2.2259 H 1 noname 0.0254 41 H15 31.8700 4.9305 3.5778 H 1 noname 0.1257 42 H16 33.0170 3.7225 3.7938 H 1 noname 0.1257 43 H17 29.9049 4.5715 2.2078 H 1 noname 0.0689 44 H18 27.9659 2.4015 0.0969 H 1 noname 0.1257 45 H19 28.0519 3.9315 0.7849 H 1 noname 0.1257 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 27 1 7 4 6 1 8 5 7 2 9 5 8 1 10 6 9 1 11 7 10 1 12 7 28 1 13 8 11 2 14 8 29 1 15 9 12 1 16 9 30 1 17 9 31 1 18 10 13 1 19 10 14 2 20 11 14 1 21 11 32 1 22 12 15 1 23 13 16 1 24 14 17 1 25 15 18 2 26 15 19 1 27 16 33 1 28 16 34 1 29 16 35 1 30 17 20 1 31 18 21 1 32 19 22 2 33 20 23 1 34 20 36 1 35 20 37 1 36 21 24 1 37 21 25 2 38 22 26 1 39 22 25 1 40 23 38 1 41 23 39 1 42 23 40 1 43 24 41 1 44 24 42 1 45 25 43 1 46 26 44 1 47 26 45 1 @SUBSTRUCTURE 1 noname 1