@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447174 47 50 1 SMALL USER_CHARGES @ATOM 1 Cl1 -6.5844 10.5136 -6.4952 Cl 1 noname -0.0845 2 C1 -5.6724 9.8177 -5.2521 C.2 1 noname -0.0122 3 C2 -6.0625 9.9847 -3.9100 C.2 1 noname -0.0242 4 C3 -4.5184 9.0717 -5.5531 C.2 1 noname -0.0242 5 C4 -5.3025 9.4057 -2.8789 C.2 1 noname -0.0405 6 C5 -3.7634 8.4947 -4.5190 C.2 1 noname -0.0405 7 C6 -4.1484 8.6488 -3.1689 C.2 1 noname -0.0414 8 C7 -3.3555 8.0518 -2.0617 C.3 1 noname 0.0579 9 N1 -1.9064 8.2968 -2.2207 N.3 1 noname -0.3039 10 C8 -3.6025 6.5917 -1.9367 C.2 1 noname -0.0331 11 C9 -1.4994 9.6919 -1.9727 C.3 1 noname 0.0020 12 C10 -3.0826 5.6697 -2.8677 C.2 1 noname -0.0411 13 C11 -4.3566 6.0948 -0.8546 C.2 1 noname -0.0411 14 C12 -1.4585 10.0010 -0.4675 C.3 1 noname -0.0500 15 C13 -0.1034 9.8910 -2.5757 C.3 1 noname -0.0500 16 C14 -3.3246 4.2927 -2.7296 C.2 1 noname -0.0279 17 C15 -4.5987 4.7187 -0.7175 C.2 1 noname -0.0279 18 C16 -4.0967 3.7887 -1.6575 C.2 1 noname -0.0272 19 C17 -4.3578 2.4007 -1.4864 C.2 1 noname 0.0389 20 N2 -4.6739 1.9247 -0.2463 N.2 1 noname -0.2216 21 C18 -4.3279 1.4437 -2.5204 C.2 1 noname 0.0718 22 C19 -4.9369 0.6177 0.0226 C.2 1 noname 0.0350 23 N3 -4.0999 1.5117 -3.8364 N.3 1 noname -0.0205 24 C20 -4.5999 0.1126 -2.2304 C.2 1 noname 0.0883 25 N4 -4.8980 -0.2963 -0.9783 N.2 1 noname -0.1914 26 C21 -4.2139 0.2687 -4.3334 C.2 1 noname -0.0353 27 N5 -4.5220 -0.6083 -3.3584 N.2 1 noname -0.1940 28 H1 -6.8956 10.5258 -3.6759 H 1 noname 0.0638 29 H2 -4.2204 8.9467 -6.5221 H 1 noname 0.0638 30 H3 -5.5965 9.5348 -1.9098 H 1 noname 0.0626 31 H4 -2.9224 7.9667 -4.7519 H 1 noname 0.0626 32 H5 -3.6645 8.5219 -1.1256 H 1 noname 0.0567 33 H6 -1.4215 7.7218 -1.5276 H 1 noname 0.1234 34 H7 -2.1845 10.3850 -2.4647 H 1 noname 0.0459 35 H8 -2.5126 5.9988 -3.6467 H 1 noname 0.0626 36 H9 -4.7387 6.7388 -0.1615 H 1 noname 0.0626 37 H10 -1.0605 11.0041 -0.3105 H 1 noname 0.0246 38 H11 -2.4606 9.9531 -0.0445 H 1 noname 0.0246 39 H12 -0.8185 9.2791 0.0414 H 1 noname 0.0246 40 H13 0.2205 10.9211 -2.4216 H 1 noname 0.0246 41 H14 0.6085 9.2150 -2.0996 H 1 noname 0.0246 42 H15 -0.1364 9.6840 -3.6457 H 1 noname 0.0246 43 H16 -2.9087 3.6627 -3.4146 H 1 noname 0.0629 44 H17 -5.1558 4.3998 0.0775 H 1 noname 0.0629 45 H18 -5.1640 0.3267 0.9737 H 1 noname 0.1062 46 H19 -3.8949 2.3119 -4.3424 H 1 noname 0.1538 47 H20 -4.0890 0.0227 -5.3154 H 1 noname 0.1014 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 28 1 6 4 6 2 7 4 29 1 8 5 7 2 9 5 30 1 10 6 7 1 11 6 31 1 12 7 8 1 13 8 9 1 14 8 10 1 15 8 32 1 16 9 11 1 17 9 33 1 18 10 12 2 19 10 13 1 20 11 14 1 21 11 15 1 22 11 34 1 23 12 16 1 24 12 35 1 25 13 17 2 26 13 36 1 27 14 37 1 28 14 38 1 29 14 39 1 30 15 40 1 31 15 41 1 32 15 42 1 33 16 18 2 34 16 43 1 35 17 18 1 36 17 44 1 37 18 19 1 38 19 20 2 39 19 21 1 40 20 22 1 41 21 23 1 42 21 24 2 43 22 25 2 44 22 45 1 45 23 26 1 46 23 46 1 47 24 27 1 48 24 25 1 49 26 27 2 50 26 47 1 @SUBSTRUCTURE 1 noname 1