@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442686 46 49 1 SMALL USER_CHARGES @ATOM 1 N1 12.4311 -22.1149 -0.4389 N.2 1 noname -0.2395 2 C1 11.3780 -22.4019 0.3720 C.2 1 noname 0.0624 3 C2 13.4481 -22.9969 -0.5749 C.2 1 noname 0.0145 4 N2 10.3619 -21.5228 0.5161 N.3 1 noname -0.1010 5 C3 11.3390 -23.6239 1.0711 C.2 1 noname -0.0224 6 N3 13.4371 -24.1639 0.0971 N.3 1 noname -0.0883 7 C4 14.6182 -22.9269 -1.3259 C.2 1 noname 0.0582 8 C5 10.3259 -20.2517 -0.1198 C.3 1 noname 0.0142 9 C6 12.4150 -24.5139 0.9141 C.2 1 noname -0.0462 10 N4 14.5081 -24.8479 -0.1548 N.2 1 noname -0.3036 11 C7 15.0691 -21.8998 -2.2009 C.2 1 noname -0.0306 12 C8 15.2561 -24.1289 -1.0118 C.2 1 noname 0.0437 13 C9 11.3659 -19.2897 0.4852 C.3 1 noname 0.0106 14 C10 14.1791 -20.9307 -2.7219 C.2 1 noname -0.0218 15 C11 16.4282 -21.8267 -2.5839 C.2 1 noname -0.0308 16 N5 11.1929 -17.9125 -0.0237 N.3 1 noname -0.3080 17 C12 14.6260 -19.9186 -3.5959 C.2 1 noname -0.0341 18 C13 16.8901 -20.8186 -3.4469 C.2 1 noname -0.0400 19 C14 11.9918 -16.9835 0.7963 C.3 1 noname -0.0136 20 C15 11.6338 -17.8065 -1.4277 C.3 1 noname -0.0136 21 C16 15.9981 -19.8586 -3.9578 C.2 1 noname -0.0307 22 C17 13.7260 -18.9665 -4.1189 C.2 1 noname -0.0467 23 C18 16.4470 -18.8425 -4.8258 C.2 1 noname -0.0462 24 C19 14.1849 -17.9564 -4.9809 C.2 1 noname -0.0569 25 C20 15.5429 -17.8934 -5.3318 C.2 1 noname -0.0569 26 H1 9.6109 -21.7768 1.0751 H 1 noname 0.1296 27 H2 10.5549 -23.8569 1.6822 H 1 noname 0.0670 28 H3 10.4949 -20.3717 -1.1908 H 1 noname 0.0445 29 H4 9.3348 -19.8247 0.0321 H 1 noname 0.0445 30 H5 12.4260 -25.4059 1.4102 H 1 noname 0.0815 31 H6 16.1551 -24.4349 -1.3838 H 1 noname 0.0864 32 H7 11.2249 -19.2896 1.5673 H 1 noname 0.0443 33 H8 12.3739 -19.6446 0.2672 H 1 noname 0.0443 34 H9 13.1890 -20.9646 -2.4768 H 1 noname 0.0635 35 H10 17.1052 -22.5037 -2.2298 H 1 noname 0.0629 36 H11 17.8802 -20.7916 -3.6979 H 1 noname 0.0629 37 H12 11.8628 -15.9644 0.4313 H 1 noname 0.0394 38 H13 11.6548 -17.0254 1.8334 H 1 noname 0.0394 39 H14 13.0489 -17.2494 0.7523 H 1 noname 0.0394 40 H15 11.5328 -16.7754 -1.7687 H 1 noname 0.0394 41 H16 12.6768 -18.1115 -1.5206 H 1 noname 0.0394 42 H17 11.0167 -18.4385 -2.0657 H 1 noname 0.0394 43 H18 12.7349 -19.0015 -3.8748 H 1 noname 0.0629 44 H19 17.4320 -18.7854 -5.0928 H 1 noname 0.0629 45 H20 13.5298 -17.2683 -5.3519 H 1 noname 0.0622 46 H21 15.8729 -17.1583 -5.9578 H 1 noname 0.0622 @BOND 1 1 2 2 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 3 7 2 7 4 8 1 8 4 26 1 9 5 9 2 10 5 27 1 11 6 10 1 12 6 9 1 13 7 11 1 14 7 12 1 15 8 13 1 16 8 28 1 17 8 29 1 18 9 30 1 19 10 12 2 20 11 14 2 21 11 15 1 22 12 31 1 23 13 16 1 24 13 32 1 25 13 33 1 26 14 17 1 27 14 34 1 28 15 18 2 29 15 35 1 30 16 19 1 31 16 20 1 32 17 21 1 33 17 22 2 34 18 21 1 35 18 36 1 36 19 37 1 37 19 38 1 38 19 39 1 39 20 40 1 40 20 41 1 41 20 42 1 42 21 23 2 43 22 24 1 44 22 43 1 45 23 25 1 46 23 44 1 47 24 25 2 48 24 45 1 49 25 46 1 @SUBSTRUCTURE 1 noname 1