@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442673 42 45 1 SMALL USER_CHARGES @ATOM 1 O1 17.6265 -0.2601 -3.6470 O.3 1 noname -0.3160 2 C1 18.9305 -0.3551 -3.9889 C.2 1 noname 0.1365 3 C2 17.1845 0.8358 -4.2929 C.2 1 noname 0.1211 4 N1 19.2404 0.6608 -4.8139 N.2 1 noname -0.1315 5 C3 19.8144 -1.3600 -3.5479 C.2 1 noname -0.0061 6 N2 18.1835 1.3828 -4.9988 N.2 1 noname -0.1369 7 C4 15.8185 1.3498 -4.2349 C.3 1 noname 0.0884 8 C5 19.3654 -2.3649 -2.6639 C.2 1 noname 0.0123 9 C6 21.1553 -1.3850 -3.9798 C.2 1 noname -0.0011 10 C7 20.2233 -3.3898 -2.1988 C.2 1 noname -0.0201 11 C8 22.0233 -2.3949 -3.5378 C.2 1 noname -0.0385 12 C9 19.7623 -4.3958 -1.3028 C.2 1 noname 0.0582 13 C10 21.5612 -3.3868 -2.6588 C.2 1 noname -0.0113 14 C11 18.5913 -4.4397 -0.5498 C.2 1 noname 0.0151 15 C12 20.3892 -5.5957 -0.9608 C.2 1 noname 0.0437 16 N3 17.5773 -3.5507 -0.4377 N.2 1 noname -0.2395 17 N4 18.5723 -5.5896 0.1511 N.3 1 noname -0.0879 18 N5 19.6372 -6.2866 -0.0838 N.2 1 noname -0.3036 19 C13 16.5213 -3.8106 0.3772 C.2 1 noname 0.0624 20 C14 17.5483 -5.9106 0.9782 C.2 1 noname -0.0462 21 N6 15.5153 -2.9196 0.4893 N.3 1 noname -0.1011 22 C15 16.4773 -5.0106 1.1122 C.2 1 noname -0.0224 23 C16 15.4962 -1.6896 -0.2216 C.3 1 noname 0.0137 24 C17 14.2493 -0.8786 0.1543 C.3 1 noname 0.0054 25 N7 13.0322 -1.6335 -0.1485 N.3 1 noname -0.3291 26 H1 15.2125 0.7149 -3.5889 H 1 noname 0.0318 27 H2 15.8305 2.3648 -3.8379 H 1 noname 0.0318 28 H3 15.3915 1.3578 -5.2378 H 1 noname 0.0318 29 H4 18.3894 -2.3479 -2.3658 H 1 noname 0.0637 30 H5 21.5093 -0.6710 -4.6188 H 1 noname 0.0630 31 H6 22.9932 -2.4079 -3.8568 H 1 noname 0.0623 32 H7 22.2192 -4.1027 -2.3507 H 1 noname 0.0629 33 H8 21.2872 -5.9176 -1.3227 H 1 noname 0.0864 34 H9 17.5552 -6.7895 1.4972 H 1 noname 0.0815 35 H10 14.7683 -3.1246 1.0733 H 1 noname 0.1296 36 H11 15.6913 -5.2235 1.7282 H 1 noname 0.0670 37 H12 15.4892 -1.8836 -1.2965 H 1 noname 0.0445 38 H13 16.3832 -1.1056 0.0294 H 1 noname 0.0445 39 H14 14.2732 -0.6455 1.2204 H 1 noname 0.0438 40 H15 14.2442 0.0523 -0.4125 H 1 noname 0.0438 41 H16 12.2422 -1.0175 0.0554 H 1 noname 0.1184 42 H17 13.0282 -1.7975 -1.1574 H 1 noname 0.1184 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 6 1 8 5 8 2 9 5 9 1 10 7 26 1 11 7 27 1 12 7 28 1 13 8 10 1 14 8 29 1 15 9 11 2 16 9 30 1 17 10 12 1 18 10 13 2 19 11 13 1 20 11 31 1 21 12 14 2 22 12 15 1 23 13 32 1 24 14 16 1 25 14 17 1 26 15 18 2 27 15 33 1 28 16 19 2 29 17 20 1 30 17 18 1 31 19 21 1 32 19 22 1 33 20 22 2 34 20 34 1 35 21 23 1 36 21 35 1 37 22 36 1 38 23 24 1 39 23 37 1 40 23 38 1 41 24 25 1 42 24 39 1 43 24 40 1 44 25 41 1 45 25 42 1 @SUBSTRUCTURE 1 noname 1