@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4090 54 58 1 SMALL USER_CHARGES @ATOM 1 S1 9.4038 -5.2766 0.8930 S 1 noname -0.0886 2 O1 9.6468 -6.7945 1.3060 O.2 1 noname -0.2012 3 O2 9.8178 -4.0606 1.8320 O.2 1 noname -0.2012 4 C1 10.1778 -5.0436 -0.6469 C.2 1 noname 0.0156 5 C2 7.7088 -5.0946 0.5440 C.2 1 noname 0.0146 6 C3 10.2797 -6.1125 -1.5548 C.2 1 noname 0.0134 7 C4 10.6967 -3.7856 -1.0008 C.2 1 noname 0.0134 8 C5 7.1238 -3.8135 0.5281 C.2 1 noname 0.0103 9 C6 6.9138 -6.2215 0.2631 C.2 1 noname 0.0103 10 C7 10.8927 -5.9254 -2.8047 C.2 1 noname -0.0281 11 C8 11.3107 -3.5985 -2.2507 C.2 1 noname -0.0281 12 C9 5.7568 -3.6615 0.2391 C.2 1 noname -0.0374 13 C10 5.5467 -6.0715 -0.0258 C.2 1 noname -0.0374 14 C11 11.4066 -4.6634 -3.1687 C.2 1 noname -0.0162 15 C12 4.9677 -4.7915 -0.0377 C.2 1 noname -0.0294 16 C13 12.0595 -4.4574 -4.4826 C.3 1 noname 0.0363 17 N1 11.4455 -3.3903 -5.2566 N.3 1 noname -0.1253 18 C14 12.1034 -2.1773 -5.3225 C.2 1 noname 0.1048 19 C15 10.2314 -3.5673 -5.9145 C.2 1 noname -0.0094 20 O3 13.1914 -2.0473 -4.7145 O.2 1 noname -0.2720 21 C16 11.5694 -1.0723 -6.0384 C.2 1 noname 0.0339 22 C17 9.6394 -2.4943 -6.6454 C.2 1 noname -0.0173 23 C18 9.5584 -4.8132 -5.8814 C.2 1 noname 0.0068 24 C19 12.2483 0.1726 -6.0954 C.2 1 noname 0.0678 25 C20 10.3213 -1.2313 -6.7044 C.2 1 noname 0.0009 26 C21 8.3954 -2.7162 -7.2913 C.2 1 noname -0.0009 27 C22 8.3314 -5.0132 -6.5284 C.2 1 noname 0.0330 28 O4 13.4362 0.3797 -5.4794 O.3 1 noname -0.2672 29 C23 11.7032 1.2536 -6.8043 C.2 1 noname 0.0359 30 C24 9.7993 -0.1173 -7.4133 C.2 1 noname -0.0371 31 C25 7.7444 -3.9561 -7.2363 C.2 1 noname 0.0273 32 O5 7.7453 -6.2311 -6.4513 O.3 1 noname -0.2749 33 O6 12.3612 2.4347 -6.8493 O.3 1 noname -0.2750 34 C26 10.4782 1.1077 -7.4632 C.2 1 noname -0.0008 35 O7 6.5603 -4.1021 -7.8743 O.3 1 noname -0.2761 36 H1 9.9067 -7.0294 -1.3057 H 1 noname 0.0639 37 H2 10.6267 -3.0035 -0.3498 H 1 noname 0.0639 38 H3 7.6947 -2.9915 0.7261 H 1 noname 0.0639 39 H4 7.3307 -7.1535 0.2671 H 1 noname 0.0639 40 H5 10.9626 -6.7114 -3.4517 H 1 noname 0.0626 41 H6 11.6876 -2.6805 -2.4907 H 1 noname 0.0626 42 H7 5.3367 -2.7315 0.2292 H 1 noname 0.0623 43 H8 4.9747 -6.8924 -0.2277 H 1 noname 0.0623 44 H9 3.9747 -4.6814 -0.2467 H 1 noname 0.0622 45 H10 13.1115 -4.2533 -4.2746 H 1 noname 0.0490 46 H11 12.0615 -5.3783 -5.0685 H 1 noname 0.0490 47 H12 9.9573 -5.6052 -5.3844 H 1 noname 0.0668 48 H13 7.9353 -1.9772 -7.8193 H 1 noname 0.0658 49 H14 13.7942 1.2847 -5.6023 H 1 noname 0.2183 50 H15 8.9123 -0.1732 -7.9082 H 1 noname 0.0630 51 H16 6.8953 -6.3180 -6.9253 H 1 noname 0.2183 52 H17 11.9081 3.1357 -7.3632 H 1 noname 0.2183 53 H18 10.0792 1.8908 -7.9812 H 1 noname 0.0651 54 H19 6.1503 -4.9860 -7.8032 H 1 noname 0.2183 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 2 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 1 10 6 36 1 11 7 11 2 12 7 37 1 13 8 12 1 14 8 38 1 15 9 13 2 16 9 39 1 17 10 14 2 18 10 40 1 19 11 14 1 20 11 41 1 21 12 15 2 22 12 42 1 23 13 15 1 24 13 43 1 25 14 16 1 26 15 44 1 27 16 17 1 28 16 45 1 29 16 46 1 30 17 18 1 31 17 19 1 32 18 20 2 33 18 21 1 34 19 22 2 35 19 23 1 36 21 24 2 37 21 25 1 38 22 26 1 39 22 25 1 40 23 27 2 41 23 47 1 42 24 28 1 43 24 29 1 44 25 30 2 45 26 31 2 46 26 48 1 47 27 32 1 48 27 31 1 49 28 49 1 50 29 33 1 51 29 34 2 52 30 34 1 53 30 50 1 54 31 35 1 55 32 51 1 56 33 52 1 57 34 53 1 58 35 54 1 @SUBSTRUCTURE 1 noname 1