@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443143 54 57 1 SMALL USER_CHARGES @ATOM 1 S1 21.3417 -18.8041 1.0731 S 1 noname -0.1145 2 O1 21.2756 -18.7570 -0.5157 O.2 1 noname -0.1973 3 O2 20.2936 -19.6281 1.9422 O.2 1 noname -0.1973 4 N1 22.8426 -19.4210 1.5512 N.3 1 noname 0.0110 5 C1 21.2896 -17.1421 1.5872 C.2 1 noname 0.0211 6 C2 23.2326 -19.3780 2.9162 C.3 1 noname 0.0401 7 C3 23.7506 -19.9860 0.6172 C.3 1 noname 0.0401 8 C4 22.3266 -16.2660 1.2303 C.2 1 noname 0.0285 9 C5 20.2136 -16.6640 2.3522 C.2 1 noname 0.0174 10 C6 24.5885 -18.6659 3.0273 C.3 1 noname 0.0609 11 C7 25.0985 -19.2609 0.7353 C.3 1 noname 0.0609 12 C8 22.2775 -14.9000 1.5843 C.2 1 noname 0.0062 13 C9 20.1665 -15.3169 2.7423 C.2 1 noname -0.0084 14 O3 25.5114 -19.2419 2.1023 O.3 1 noname -0.3785 15 C10 21.1585 -14.4159 2.3164 C.2 1 noname 0.0154 16 C11 23.3865 -14.1229 1.2683 C.2 1 noname -0.0391 17 N2 20.9254 -13.1109 2.6284 N.3 1 noname -0.1222 18 C12 24.0944 -13.5418 2.2614 C.2 1 noname -0.0646 19 C13 23.7714 -13.9899 -0.1295 C.3 1 noname -0.0275 20 C14 21.1694 -12.0418 1.8304 C.2 1 noname 0.1187 21 C15 25.2614 -12.7258 2.0464 C.3 1 noname -0.0344 22 C16 24.7583 -12.8438 -0.3884 C.3 1 noname -0.0489 23 O4 21.5103 -12.1758 0.6295 O.2 1 noname -0.2593 24 C17 20.9423 -10.7488 2.2865 C.2 1 noname 0.0167 25 C18 25.8783 -12.9037 0.6515 C.3 1 noname -0.0495 26 N3 20.6893 -10.3997 3.5615 N.2 1 noname -0.1876 27 N4 20.9673 -9.6547 1.5095 N.3 1 noname 0.0350 28 C19 20.5853 -9.0606 3.5766 C.2 1 noname 0.0621 29 C20 20.7473 -8.5886 2.2806 C.2 1 noname 0.0075 30 C21 20.6882 -7.3546 1.8796 C.1 1 noname 0.0796 31 N5 20.6382 -6.2715 1.5077 N.1 1 noname -0.1742 32 H1 23.3256 -20.3969 3.2903 H 1 noname 0.0469 33 H2 22.4875 -18.8469 3.5113 H 1 noname 0.0469 34 H3 23.8895 -21.0399 0.8543 H 1 noname 0.0469 35 H4 23.3705 -19.8979 -0.4006 H 1 noname 0.0469 36 H5 23.1315 -16.6250 0.7173 H 1 noname 0.0646 37 H6 19.4575 -17.2980 2.6163 H 1 noname 0.0639 38 H7 24.4615 -17.6079 2.8023 H 1 noname 0.0580 39 H8 24.9705 -18.7689 4.0423 H 1 noname 0.0580 40 H9 25.8445 -19.7789 0.1343 H 1 noname 0.0580 41 H10 24.9955 -18.2399 0.3693 H 1 noname 0.0580 42 H11 19.3635 -14.9819 3.2693 H 1 noname 0.0640 43 H12 20.4034 -12.9328 3.4305 H 1 noname 0.1375 44 H13 23.7964 -13.6598 3.2004 H 1 noname 0.0578 45 H14 24.2264 -14.9228 -0.4624 H 1 noname 0.0316 46 H15 22.8853 -13.8018 -0.7394 H 1 noname 0.0316 47 H16 26.0173 -12.9777 2.7895 H 1 noname 0.0310 48 H17 24.9784 -11.6817 2.1805 H 1 noname 0.0310 49 H18 25.1743 -12.9398 -1.3914 H 1 noname 0.0270 50 H19 24.2313 -11.8897 -0.3064 H 1 noname 0.0270 51 H20 26.5993 -12.1067 0.4625 H 1 noname 0.0270 52 H21 26.3843 -13.8697 0.5905 H 1 noname 0.0270 53 H22 21.1013 -9.6426 0.5496 H 1 noname 0.1552 54 H23 20.4202 -8.4926 4.4096 H 1 noname 0.0868 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 1 10 6 32 1 11 6 33 1 12 7 11 1 13 7 34 1 14 7 35 1 15 8 12 1 16 8 36 1 17 9 13 2 18 9 37 1 19 10 14 1 20 10 38 1 21 10 39 1 22 11 14 1 23 11 40 1 24 11 41 1 25 12 15 2 26 12 16 1 27 13 15 1 28 13 42 1 29 15 17 1 30 16 18 2 31 16 19 1 32 17 20 1 33 17 43 1 34 18 21 1 35 18 44 1 36 19 22 1 37 19 45 1 38 19 46 1 39 20 23 2 40 20 24 1 41 21 25 1 42 21 47 1 43 21 48 1 44 22 25 1 45 22 49 1 46 22 50 1 47 24 26 2 48 24 27 1 49 25 51 1 50 25 52 1 51 26 28 1 52 27 29 1 53 27 53 1 54 28 29 2 55 28 54 1 56 29 30 1 57 30 31 3 @SUBSTRUCTURE 1 noname 1