@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50445935 42 44 1 SMALL USER_CHARGES @ATOM 1 O1 13.0902 -6.1399 0.5178 O.2 1 noname -0.2490 2 C1 12.4262 -6.4389 -0.5031 C.2 1 noname 0.1573 3 N1 13.0281 -6.8408 -1.6731 N.3 1 noname -0.0784 4 C2 11.0131 -6.3618 -0.4701 C.2 1 noname 0.0865 5 N2 12.3201 -7.1388 -2.7011 N.2 1 noname -0.1849 6 C3 14.3781 -6.9358 -1.8020 C.2 1 noname -0.0076 7 O2 10.4180 -5.9838 0.6949 O.3 1 noname -0.2446 8 C4 10.2510 -6.6978 -1.6110 C.2 1 noname 0.0382 9 C5 11.0060 -7.0978 -2.7490 C.2 1 noname 0.0669 10 C6 15.0671 -6.0667 -2.6730 C.2 1 noname -0.0182 11 C7 15.1041 -7.9098 -1.0840 C.2 1 noname -0.0182 12 C8 10.4240 -4.5977 1.0470 C.3 1 noname 0.0509 13 N3 8.8640 -6.6257 -1.6000 N.3 1 noname 0.0502 14 C9 16.4621 -6.1657 -2.8199 C.2 1 noname -0.0490 15 C10 16.4991 -8.0078 -1.2309 C.2 1 noname -0.0490 16 C11 9.6439 -4.4227 2.3520 C.3 1 noname -0.0410 17 N4 8.2059 -6.2397 -0.5479 N.2 1 noname -0.2135 18 C12 7.9319 -6.8937 -2.5540 C.2 1 noname 0.0234 19 C13 17.1771 -7.1357 -2.0989 C.2 1 noname -0.0508 20 N5 6.9288 -6.2287 -0.7238 N.2 1 noname -0.1373 21 C14 6.6878 -6.6317 -1.9739 C.2 1 noname 0.0848 22 C15 8.1548 -7.3687 -3.9319 C.3 1 noname 0.0376 23 C16 5.3827 -6.7326 -2.4959 C.2 1 noname 0.1454 24 O3 5.1587 -7.1086 -3.6668 O.2 1 noname -0.2825 25 C17 4.2247 -6.3886 -1.6608 C.3 1 noname 0.0008 26 H1 10.5660 -7.3597 -3.6220 H 1 noname 0.0875 27 H2 14.5530 -5.3607 -3.2009 H 1 noname 0.0640 28 H3 14.6170 -8.5468 -0.4529 H 1 noname 0.0640 29 H4 9.9409 -4.0086 0.2640 H 1 noname 0.0569 30 H5 11.4450 -4.2427 1.1910 H 1 noname 0.0569 31 H6 16.9540 -5.5327 -3.4509 H 1 noname 0.0623 32 H7 17.0180 -8.7127 -0.7069 H 1 noname 0.0623 33 H8 8.6219 -4.7776 2.2161 H 1 noname 0.0254 34 H9 10.1239 -4.9976 3.1441 H 1 noname 0.0254 35 H10 9.6269 -3.3686 2.6291 H 1 noname 0.0254 36 H11 18.1900 -7.2077 -2.2058 H 1 noname 0.0622 37 H12 7.2258 -7.5137 -4.4769 H 1 noname 0.0294 38 H13 8.7478 -6.6346 -4.4769 H 1 noname 0.0294 39 H14 8.6748 -8.3257 -3.9049 H 1 noname 0.0294 40 H15 3.3016 -6.5255 -2.2268 H 1 noname 0.0314 41 H16 4.1996 -7.0335 -0.7818 H 1 noname 0.0314 42 H17 4.2946 -5.3475 -1.3438 H 1 noname 0.0314 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 2 8 5 9 2 9 6 10 2 10 6 11 1 11 7 12 1 12 8 13 1 13 8 9 1 14 9 26 1 15 10 14 1 16 10 27 1 17 11 15 2 18 11 28 1 19 12 16 1 20 12 29 1 21 12 30 1 22 13 17 1 23 13 18 1 24 14 19 2 25 14 31 1 26 15 19 1 27 15 32 1 28 16 33 1 29 16 34 1 30 16 35 1 31 17 20 2 32 18 21 2 33 18 22 1 34 19 36 1 35 20 21 1 36 21 23 1 37 22 37 1 38 22 38 1 39 22 39 1 40 23 24 2 41 23 25 1 42 25 40 1 43 25 41 1 44 25 42 1 @SUBSTRUCTURE 1 noname 1