@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444053 49 51 1 SMALL USER_CHARGES @ATOM 1 O1 29.5930 -9.3475 -0.8962 O.3 1 noname -0.3930 2 C1 30.6369 -10.1865 -0.4241 C.3 1 noname 0.0542 3 C2 30.4968 -11.5764 -1.0621 C.3 1 noname -0.0255 4 C3 30.5559 -10.2914 1.1068 C.3 1 noname -0.0255 5 C4 31.5748 -12.5283 -0.5240 C.3 1 noname -0.0349 6 C5 31.6348 -11.2473 1.6369 C.3 1 noname -0.0349 7 C6 31.4747 -12.6433 1.0109 C.3 1 noname 0.0129 8 N1 32.4906 -13.4882 1.5379 N.3 1 noname -0.0977 9 C7 32.5276 -14.8362 1.3820 C.2 1 noname 0.0572 10 N2 31.5086 -15.3881 0.6800 N.2 1 noname -0.2437 11 C8 33.5555 -15.6581 1.9190 C.2 1 noname -0.0152 12 C9 31.4096 -16.7120 0.4471 C.2 1 noname 0.0849 13 C10 34.6674 -15.1510 2.6720 C.2 1 noname 0.0186 14 C11 33.4055 -17.0400 1.6520 C.2 1 noname 0.0279 15 N3 32.3645 -17.5249 0.9391 N.2 1 noname -0.2671 16 N4 30.3896 -17.2310 -0.2618 N.3 1 noname -0.0692 17 N5 34.7794 -13.8120 2.8981 N.2 1 noname -0.2427 18 C12 35.6914 -15.9660 3.2161 C.2 1 noname -0.0145 19 C13 29.3565 -16.4289 -0.8117 C.3 1 noname 0.0026 20 C14 35.7803 -13.2150 3.5911 C.2 1 noname 0.0003 21 C15 36.7473 -15.3909 3.9411 C.2 1 noname -0.0379 22 C16 28.3575 -17.3178 -1.5656 C.3 1 noname -0.0430 23 C17 36.8002 -14.0049 4.1341 C.2 1 noname -0.0291 24 C18 27.2325 -16.4678 -2.1676 C.3 1 noname -0.0642 25 H1 29.6169 -8.4335 -0.5441 H 1 noname 0.2104 26 H2 31.5978 -9.7534 -0.7071 H 1 noname 0.0600 27 H3 30.6028 -11.4874 -2.1440 H 1 noname 0.0293 28 H4 29.5098 -11.9824 -0.8360 H 1 noname 0.0293 29 H5 30.7038 -9.3044 1.5449 H 1 noname 0.0293 30 H6 29.5709 -10.6624 1.3928 H 1 noname 0.0293 31 H7 32.5607 -12.1503 -0.7970 H 1 noname 0.0283 32 H8 31.4337 -13.5063 -0.9830 H 1 noname 0.0283 33 H9 32.6207 -10.8483 1.3959 H 1 noname 0.0283 34 H10 31.5388 -11.3243 2.7209 H 1 noname 0.0283 35 H11 30.4917 -13.0353 1.2849 H 1 noname 0.0468 36 H12 33.1846 -13.0692 2.0650 H 1 noname 0.1299 37 H13 34.0864 -17.7170 1.9901 H 1 noname 0.0848 38 H14 30.3665 -18.1899 -0.4017 H 1 noname 0.1312 39 H15 35.6883 -16.9779 3.0971 H 1 noname 0.0645 40 H16 28.8345 -15.9009 -0.0117 H 1 noname 0.0432 41 H17 29.7835 -15.7009 -1.5046 H 1 noname 0.0432 42 H18 35.7883 -12.2020 3.7131 H 1 noname 0.0839 43 H19 37.4802 -15.9859 4.3291 H 1 noname 0.0623 44 H20 28.8745 -17.8458 -2.3686 H 1 noname 0.0277 45 H21 27.9265 -18.0458 -0.8776 H 1 noname 0.0277 46 H22 37.5642 -13.5799 4.6601 H 1 noname 0.0638 47 H23 26.5345 -17.1137 -2.7015 H 1 noname 0.0231 48 H24 26.7005 -15.9438 -1.3736 H 1 noname 0.0231 49 H25 27.6514 -15.7398 -2.8635 H 1 noname 0.0231 @BOND 1 1 2 1 2 1 25 1 3 2 3 1 4 2 4 1 5 2 26 1 6 3 5 1 7 3 27 1 8 3 28 1 9 4 6 1 10 4 29 1 11 4 30 1 12 5 7 1 13 5 31 1 14 5 32 1 15 6 7 1 16 6 33 1 17 6 34 1 18 7 8 1 19 7 35 1 20 8 9 1 21 8 36 1 22 9 10 2 23 9 11 1 24 10 12 1 25 11 13 1 26 11 14 2 27 12 15 2 28 12 16 1 29 13 17 2 30 13 18 1 31 14 15 1 32 14 37 1 33 16 19 1 34 16 38 1 35 17 20 1 36 18 21 2 37 18 39 1 38 19 22 1 39 19 40 1 40 19 41 1 41 20 23 2 42 20 42 1 43 21 23 1 44 21 43 1 45 22 24 1 46 22 44 1 47 22 45 1 48 23 46 1 49 24 47 1 50 24 48 1 51 24 49 1 @SUBSTRUCTURE 1 noname 1