@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442320 46 50 1 SMALL USER_CHARGES @ATOM 1 N1 5.6856 -10.7780 0.2619 N.2 1 noname -0.2449 2 C1 6.0455 -10.2830 1.4719 C.2 1 noname 0.0185 3 C2 6.4095 -10.6480 -0.8729 C.2 1 noname 0.0408 4 C3 5.1835 -10.4900 2.5919 C.2 1 noname -0.0301 5 C4 7.2664 -9.5810 1.5339 C.2 1 noname -0.0186 6 C5 7.6494 -9.9449 -0.8579 C.2 1 noname -0.0023 7 C6 5.8955 -11.2269 -2.0499 C.2 1 noname -0.0031 8 C7 5.5884 -10.2369 3.9268 C.2 1 noname -0.0345 9 C8 3.8665 -10.9709 2.3899 C.2 1 noname -0.0345 10 C9 8.0743 -9.4080 0.3900 C.2 1 noname -0.0099 11 C10 8.3323 -9.8499 -2.1008 C.2 1 noname -0.0197 12 C11 6.5984 -11.1199 -3.2588 C.2 1 noname -0.0314 13 C12 4.7154 -10.4478 5.0078 C.2 1 noname -0.0534 14 C13 2.9895 -11.1818 3.4679 C.2 1 noname -0.0534 15 C14 9.3433 -8.6610 0.5821 C.3 1 noname 0.0162 16 C15 7.8153 -10.4219 -3.2717 C.2 1 noname -0.0843 17 C16 9.5333 -9.2609 -2.4897 C.2 1 noname -0.0326 18 C17 3.4144 -10.9188 4.7789 C.2 1 noname -0.0522 19 N2 10.5152 -9.4729 0.4961 N.3 1 noname 0.0183 20 N3 8.6462 -10.1948 -4.3096 N.3 1 noname -0.0697 21 C18 9.6982 -9.4968 -3.8476 C.2 1 noname -0.1063 22 N4 10.5651 -10.7568 0.3331 N.2 1 noname -0.2520 23 C19 11.7711 -9.0059 0.5851 C.2 1 noname -0.0073 24 C20 8.4742 -10.6128 -5.6625 C.3 1 noname -0.0637 25 C21 11.8600 -11.1017 0.3132 C.2 1 noname 0.0762 26 N5 12.6350 -10.0208 0.4682 N.2 1 noname -0.1976 27 C22 7.3662 -9.8088 -6.3585 C.3 1 noname -0.0490 28 H1 7.5814 -9.1820 2.4179 H 1 noname 0.0649 29 H2 5.0075 -11.7299 -2.0258 H 1 noname 0.0646 30 H3 6.5293 -9.9029 4.1329 H 1 noname 0.0629 31 H4 3.5275 -11.1699 1.4470 H 1 noname 0.0629 32 H5 6.2294 -11.5428 -4.1107 H 1 noname 0.0643 33 H6 5.0283 -10.2608 5.9598 H 1 noname 0.0622 34 H7 2.0445 -11.5258 3.2970 H 1 noname 0.0622 35 H8 9.3882 -7.8520 -0.1478 H 1 noname 0.0541 36 H9 9.3592 -8.1889 1.5671 H 1 noname 0.0541 37 H10 10.1902 -8.7489 -1.9077 H 1 noname 0.0643 38 H11 2.7794 -11.0708 5.5629 H 1 noname 0.0622 39 H12 10.4931 -9.1828 -4.4066 H 1 noname 0.0791 40 H13 12.0300 -8.0279 0.7172 H 1 noname 0.1030 41 H14 9.3991 -10.4648 -6.2235 H 1 noname 0.0469 42 H15 8.2262 -11.6757 -5.6915 H 1 noname 0.0469 43 H16 12.2060 -12.0547 0.1962 H 1 noname 0.1079 44 H17 7.2911 -10.1257 -7.3994 H 1 noname 0.0246 45 H18 6.4092 -9.9757 -5.8665 H 1 noname 0.0246 46 H19 7.6091 -8.7458 -6.3245 H 1 noname 0.0246 @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 2 8 4 9 1 9 5 10 2 10 5 28 1 11 6 11 2 12 6 10 1 13 7 12 1 14 7 29 1 15 8 13 1 16 8 30 1 17 9 14 2 18 9 31 1 19 10 15 1 20 11 16 1 21 11 17 1 22 12 16 2 23 12 32 1 24 13 18 2 25 13 33 1 26 14 18 1 27 14 34 1 28 15 19 1 29 15 35 1 30 15 36 1 31 16 20 1 32 17 21 2 33 17 37 1 34 18 38 1 35 19 22 1 36 19 23 1 37 20 24 1 38 20 21 1 39 21 39 1 40 22 25 2 41 23 26 2 42 23 40 1 43 24 27 1 44 24 41 1 45 24 42 1 46 25 26 1 47 25 43 1 48 27 44 1 49 27 45 1 50 27 46 1 @SUBSTRUCTURE 1 noname 1