@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439463 40 43 1 SMALL USER_CHARGES @ATOM 1 N1 21.4807 -5.3184 1.5304 N.2 1 noname -0.2373 2 C1 21.2927 -4.5293 0.4335 C.2 1 noname 0.0456 3 C2 21.6407 -6.6663 1.4925 C.2 1 noname 0.0310 4 N2 21.1497 -3.1713 0.6235 N.3 1 noname -0.0902 5 C3 21.2547 -5.2113 -0.8014 C.2 1 noname 0.0398 6 N3 21.6126 -7.3093 0.3015 N.2 1 noname -0.2184 7 C4 21.0556 -2.6052 1.9385 C.3 1 noname 0.0051 8 C5 21.0646 -2.1932 -0.4174 C.3 1 noname 0.0051 9 N4 21.0596 -4.8413 -2.0733 N.3 1 noname -0.0195 10 C6 21.4206 -6.5922 -0.8254 C.2 1 noname 0.0920 11 C7 19.6786 -1.9402 2.1066 C.3 1 noname -0.0330 12 C8 19.6866 -1.5142 -0.3733 C.3 1 noname -0.0330 13 C9 21.1226 -5.9412 -2.8413 C.2 1 noname -0.0298 14 N5 21.3436 -7.0342 -2.0893 N.2 1 noname -0.1921 15 C10 19.4016 -0.8862 1.0116 C.3 1 noname -0.0147 16 C11 20.2655 0.3747 1.2476 C.3 1 noname 0.0010 17 C12 17.9165 -0.4702 1.1066 C.3 1 noname -0.0451 18 N6 19.9514 1.4258 0.2667 N.3 1 noname -0.3161 19 C13 17.5955 0.6948 0.1577 C.3 1 noname -0.0401 20 C14 18.5564 1.8648 0.4137 C.3 1 noname -0.0048 21 H1 21.7796 -7.1913 2.3565 H 1 noname 0.1062 22 H2 21.1656 -3.3422 2.7346 H 1 noname 0.0435 23 H3 21.8406 -1.8602 2.0706 H 1 noname 0.0435 24 H4 21.8406 -1.4422 -0.2613 H 1 noname 0.0435 25 H5 21.2186 -2.5962 -1.4093 H 1 noname 0.0435 26 H6 20.8936 -3.9442 -2.3933 H 1 noname 0.1539 27 H7 19.6235 -1.4712 3.0896 H 1 noname 0.0286 28 H8 18.9166 -2.7192 2.0516 H 1 noname 0.0286 29 H9 19.6475 -0.7472 -1.1462 H 1 noname 0.0286 30 H10 18.9265 -2.2662 -0.5903 H 1 noname 0.0286 31 H11 21.0106 -5.9472 -3.8552 H 1 noname 0.1014 32 H12 21.3224 0.1298 1.1626 H 1 noname 0.0433 33 H13 20.0854 0.7568 2.2547 H 1 noname 0.0433 34 H14 17.6985 -0.1551 2.1287 H 1 noname 0.0273 35 H15 17.2785 -1.3191 0.8607 H 1 noname 0.0273 36 H16 20.5414 2.2288 0.4907 H 1 noname 0.1222 37 H17 16.5705 1.0258 0.3277 H 1 noname 0.0280 38 H18 17.6914 0.3648 -0.8772 H 1 noname 0.0280 39 H19 18.3554 2.6549 -0.3091 H 1 noname 0.0427 40 H20 18.3954 2.2579 1.4188 H 1 noname 0.0427 @BOND 1 1 2 2 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 2 6 3 21 1 7 4 7 1 8 4 8 1 9 5 9 1 10 5 10 2 11 6 10 1 12 7 11 1 13 7 22 1 14 7 23 1 15 8 12 1 16 8 24 1 17 8 25 1 18 9 13 1 19 9 26 1 20 10 14 1 21 11 15 1 22 11 27 1 23 11 28 1 24 12 15 1 25 12 29 1 26 12 30 1 27 13 14 2 28 13 31 1 29 15 16 1 30 15 17 1 31 16 18 1 32 16 32 1 33 16 33 1 34 17 19 1 35 17 34 1 36 17 35 1 37 18 20 1 38 18 36 1 39 19 20 1 40 19 37 1 41 19 38 1 42 20 39 1 43 20 40 1 @SUBSTRUCTURE 1 noname 1