@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443134 45 47 1 SMALL USER_CHARGES @ATOM 1 O1 4.8907 1.3083 -2.0940 O.2 1 noname -0.2593 2 C1 3.7606 1.8304 -1.9709 C.2 1 noname 0.1184 3 N1 2.6835 1.1234 -1.5499 N.3 1 noname -0.1275 4 C2 3.6106 3.1895 -2.2509 C.2 1 noname 0.0167 5 C3 2.7375 -0.1855 -1.1998 C.2 1 noname -0.0188 6 N2 2.4845 3.9136 -2.1129 N.2 1 noname -0.1876 7 N3 4.6076 3.9726 -2.6869 N.3 1 noname 0.0350 8 C4 3.3285 -0.6085 0.0132 C.2 1 noname -0.0187 9 C5 2.1984 -1.1335 -2.0878 C.2 1 noname -0.0333 10 C6 2.7934 5.1717 -2.4668 C.2 1 noname 0.0621 11 C7 4.1335 5.2107 -2.8339 C.2 1 noname 0.0075 12 C8 3.8604 0.2895 0.9223 C.2 1 noname -0.0422 13 C9 3.3774 -1.9856 0.3123 C.2 1 noname -0.0451 14 C10 2.2664 -2.5016 -1.7847 C.2 1 noname -0.0567 15 C11 4.8035 6.2428 -3.2348 C.1 1 noname 0.0796 16 C12 5.1955 0.4135 1.0213 C.2 1 noname -0.0649 17 C13 2.9443 1.0475 1.7574 C.3 1 noname -0.0275 18 C14 2.8554 -2.9366 -0.5836 C.2 1 noname -0.0526 19 N4 5.4055 7.1539 -3.5908 N.1 1 noname -0.1742 20 C15 5.8535 1.3116 1.9384 C.3 1 noname -0.0344 21 C16 3.6223 1.7176 2.9645 C.3 1 noname -0.0489 22 C17 2.9563 -4.3806 -0.2926 C.3 1 noname 0.0194 23 C18 4.9184 2.3907 2.5055 C.3 1 noname -0.0495 24 C19 3.9794 -5.0616 -1.2166 C.3 1 noname 0.0472 25 O2 4.0133 -6.4526 -0.9355 O.3 1 noname -0.3959 26 H1 1.8284 1.5765 -1.5158 H 1 noname 0.1375 27 H2 5.5136 3.6787 -2.8629 H 1 noname 0.1552 28 H3 1.7693 -0.8325 -2.9618 H 1 noname 0.0639 29 H4 2.1504 5.9658 -2.4568 H 1 noname 0.0868 30 H5 3.8164 -2.2995 1.1794 H 1 noname 0.0632 31 H6 1.8953 -3.1795 -2.4467 H 1 noname 0.0626 32 H7 5.7795 -0.1454 0.4423 H 1 noname 0.0578 33 H8 2.4663 1.8196 1.1504 H 1 noname 0.0316 34 H9 2.1682 0.3836 2.1435 H 1 noname 0.0316 35 H10 6.2625 0.7236 2.7605 H 1 noname 0.0310 36 H11 6.6765 1.8067 1.4214 H 1 noname 0.0310 37 H12 2.9543 2.4617 3.3976 H 1 noname 0.0270 38 H13 3.8543 0.9636 3.7186 H 1 noname 0.0270 39 H14 3.2763 -4.5406 0.7394 H 1 noname 0.0339 40 H15 1.9802 -4.8496 -0.4236 H 1 noname 0.0339 41 H16 5.3994 2.8888 3.3476 H 1 noname 0.0270 42 H17 4.6943 3.1268 1.7315 H 1 noname 0.0270 43 H18 3.7043 -4.9196 -2.2636 H 1 noname 0.0566 44 H19 4.9704 -4.6405 -1.0426 H 1 noname 0.0566 45 H20 4.6393 -6.9596 -1.4935 H 1 noname 0.2100 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 26 1 6 4 6 2 7 4 7 1 8 5 8 2 9 5 9 1 10 6 10 1 11 7 11 1 12 7 27 1 13 8 12 1 14 8 13 1 15 9 14 2 16 9 28 1 17 10 11 2 18 10 29 1 19 11 15 1 20 12 16 2 21 12 17 1 22 13 18 2 23 13 30 1 24 14 18 1 25 14 31 1 26 15 19 3 27 16 20 1 28 16 32 1 29 17 21 1 30 17 33 1 31 17 34 1 32 18 22 1 33 20 23 1 34 20 35 1 35 20 36 1 36 21 23 1 37 21 37 1 38 21 38 1 39 22 24 1 40 22 39 1 41 22 40 1 42 23 41 1 43 23 42 1 44 24 25 1 45 24 43 1 46 24 44 1 47 25 45 1 @SUBSTRUCTURE 1 noname 1