@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50441914 45 47 1 SMALL USER_CHARGES @ATOM 1 S1 40.7209 -16.1724 -1.3484 S.3 1 noname -0.0740 2 C1 40.5748 -15.5804 0.2694 C.2 1 noname -0.0176 3 C2 39.5939 -14.9694 -1.7633 C.2 1 noname 0.0079 4 N1 41.2577 -16.1154 1.2464 N.2 1 noname -0.2521 5 N2 39.7188 -14.5444 0.4135 N.3 1 noname 0.0023 6 C3 39.1679 -14.2125 -0.7503 C.2 1 noname -0.0545 7 C4 39.4308 -13.9034 1.6674 C.3 1 noname 0.0841 8 C5 38.2519 -13.1965 -0.9293 C.2 1 noname -0.0437 9 C6 39.9228 -12.5125 1.7335 C.2 1 noname 0.0502 10 C7 38.6649 -11.9555 -1.4522 C.2 1 noname -0.0452 11 C8 36.9050 -13.3754 -0.5552 C.2 1 noname -0.0452 12 O1 40.8437 -12.1804 0.9516 O.2 1 noname -0.2900 13 N3 39.3797 -11.5725 2.5655 N.3 1 noname -0.0635 14 C9 37.7449 -10.9025 -1.5901 C.2 1 noname -0.0606 15 C10 35.9860 -12.3204 -0.6942 C.2 1 noname -0.0606 16 C11 38.3437 -11.8484 3.5084 C.3 1 noname 0.0186 17 C12 39.7597 -10.1956 2.4935 C.3 1 noname 0.0186 18 C13 36.4009 -11.0765 -1.2091 C.2 1 noname -0.0567 19 C14 37.0948 -11.0524 3.0975 C.3 1 noname 0.0113 20 C15 38.5247 -9.3726 2.0896 C.3 1 noname 0.0113 21 C16 35.4550 -9.9595 -1.3540 C.3 1 noname -0.0018 22 N4 37.4147 -9.6115 3.0346 N.3 1 noname -0.3037 23 C17 36.2237 -8.8575 2.6087 C.3 1 noname -0.0132 24 H1 39.2809 -14.8504 -2.6962 H 1 noname 0.0718 25 H2 41.1747 -15.7813 2.1144 H 1 noname 0.1893 26 H3 39.8628 -14.4483 2.5064 H 1 noname 0.0536 27 H4 38.3479 -13.9134 1.7884 H 1 noname 0.0536 28 H5 39.6397 -11.8095 -1.7191 H 1 noname 0.0629 29 H6 36.5909 -14.2683 -0.1722 H 1 noname 0.0629 30 H7 38.0588 -10.0055 -1.9621 H 1 noname 0.0625 31 H8 35.0150 -12.4614 -0.4161 H 1 noname 0.0625 32 H9 38.0877 -12.9043 3.5785 H 1 noname 0.0449 33 H10 38.6636 -11.5174 4.4974 H 1 noname 0.0449 34 H11 40.1066 -9.8645 3.4725 H 1 noname 0.0449 35 H12 40.5536 -10.0125 1.7676 H 1 noname 0.0449 36 H13 36.3118 -11.2204 3.8375 H 1 noname 0.0443 37 H14 36.7487 -11.4073 2.1246 H 1 noname 0.0443 38 H15 38.2267 -9.6525 1.0777 H 1 noname 0.0443 39 H16 38.7906 -8.3146 2.0997 H 1 noname 0.0443 40 H17 34.4589 -10.2374 -1.0030 H 1 noname 0.0279 41 H18 35.8049 -9.1055 -0.7730 H 1 noname 0.0279 42 H19 35.3889 -9.6735 -2.4039 H 1 noname 0.0279 43 H20 36.4536 -7.7915 2.5817 H 1 noname 0.0394 44 H21 35.9017 -9.1794 1.6168 H 1 noname 0.0394 45 H22 35.4117 -9.0214 3.3177 H 1 noname 0.0394 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 24 1 7 4 25 1 8 5 7 1 9 5 6 1 10 6 8 1 11 7 9 1 12 7 26 1 13 7 27 1 14 8 10 2 15 8 11 1 16 9 12 2 17 9 13 1 18 10 14 1 19 10 28 1 20 11 15 2 21 11 29 1 22 13 16 1 23 13 17 1 24 14 18 2 25 14 30 1 26 15 18 1 27 15 31 1 28 16 19 1 29 16 32 1 30 16 33 1 31 17 20 1 32 17 34 1 33 17 35 1 34 18 21 1 35 19 22 1 36 19 36 1 37 19 37 1 38 20 22 1 39 20 38 1 40 20 39 1 41 21 40 1 42 21 41 1 43 21 42 1 44 22 23 1 45 23 43 1 46 23 44 1 47 23 45 1 @SUBSTRUCTURE 1 noname 1