@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50440898 45 49 1 SMALL USER_CHARGES @ATOM 1 N1 23.9706 -16.2281 -4.1702 N.1 1 noname -0.1829 2 C1 24.8686 -15.6320 -3.7752 C.1 1 noname 0.0668 3 C2 25.8875 -14.9489 -3.3331 C.2 1 noname 0.0188 4 C3 26.6014 -15.2429 -2.1271 C.2 1 noname 0.0123 5 C4 26.2195 -13.8129 -4.1051 C.2 1 noname -0.0107 6 C5 26.3924 -16.3809 -1.2710 C.2 1 noname 0.0468 7 C6 27.6044 -14.3188 -1.7320 C.2 1 noname -0.0218 8 C7 27.2364 -12.9429 -3.6940 C.2 1 noname -0.0400 9 N2 26.8534 -16.3298 0.0149 N.2 1 noname -0.2480 10 C8 25.7444 -17.5878 -1.6470 C.2 1 noname 0.0460 11 C9 27.9264 -13.1908 -2.5030 C.2 1 noname -0.0433 12 N3 26.6853 -17.3068 0.8670 N.3 1 noname -0.0312 13 C10 25.5723 -18.6378 -0.7299 C.2 1 noname 0.0395 14 C11 26.0663 -18.4508 0.5610 C.2 1 noname 0.0366 15 C12 27.0413 -17.4088 2.1541 C.2 1 noname 0.0105 16 N4 26.0422 -19.2537 1.6331 N.2 1 noname -0.1566 17 N5 26.6333 -18.6147 2.5971 N.2 1 noname -0.1640 18 C13 27.7382 -16.3797 2.9491 C.3 1 noname 0.0803 19 C14 29.0792 -16.0827 2.3872 C.2 1 noname -0.0479 20 C15 27.8412 -16.7757 4.4382 C.3 1 noname -0.0513 21 C16 29.3762 -14.7866 1.9162 C.2 1 noname -0.0322 22 C17 30.0731 -17.0826 2.3092 C.2 1 noname -0.0440 23 C18 30.6411 -14.4916 1.3713 C.2 1 noname 0.0060 24 C19 31.3381 -16.7996 1.7673 C.2 1 noname -0.0142 25 C20 31.6261 -15.5075 1.2983 C.2 1 noname 0.0281 26 C21 30.9671 -13.2085 0.8903 C.2 1 noname -0.0304 27 N6 32.8460 -15.2265 0.7744 N.2 1 noname -0.2486 28 C22 32.2411 -12.9554 0.3564 C.2 1 noname -0.0327 29 C23 33.1800 -13.9974 0.3084 C.2 1 noname -0.0060 30 H1 25.7154 -13.5939 -4.9690 H 1 noname 0.0636 31 H2 28.1443 -14.4708 -0.8770 H 1 noname 0.0630 32 H3 27.4654 -12.1238 -4.2580 H 1 noname 0.0623 33 H4 25.4223 -17.7438 -2.5979 H 1 noname 0.0647 34 H5 28.6643 -12.5547 -2.1979 H 1 noname 0.0622 35 H6 25.1093 -19.5067 -0.9989 H 1 noname 0.0661 36 H7 27.1172 -15.4817 2.9082 H 1 noname 0.0430 37 H8 28.3272 -15.9766 5.0012 H 1 noname 0.0241 38 H9 26.8412 -16.9266 4.8472 H 1 noname 0.0241 39 H10 28.4141 -17.6967 4.5582 H 1 noname 0.0241 40 H11 28.6621 -14.0576 1.9692 H 1 noname 0.0632 41 H12 29.8751 -18.0256 2.6463 H 1 noname 0.0626 42 H13 32.0451 -17.5335 1.7144 H 1 noname 0.0645 43 H14 30.2810 -12.4524 0.9273 H 1 noname 0.0630 44 H15 32.4810 -12.0274 0.0074 H 1 noname 0.0638 45 H16 34.1100 -13.8334 -0.0754 H 1 noname 0.0839 @BOND 1 1 2 3 2 2 3 1 3 3 4 2 4 3 5 1 5 4 6 1 6 4 7 1 7 5 8 2 8 5 30 1 9 6 9 2 10 6 10 1 11 7 11 2 12 7 31 1 13 8 11 1 14 8 32 1 15 9 12 1 16 10 13 2 17 10 33 1 18 11 34 1 19 12 14 1 20 12 15 1 21 13 14 1 22 13 35 1 23 14 16 2 24 15 17 2 25 15 18 1 26 16 17 1 27 18 19 1 28 18 20 1 29 18 36 1 30 19 21 2 31 19 22 1 32 20 37 1 33 20 38 1 34 20 39 1 35 21 23 1 36 21 40 1 37 22 24 2 38 22 41 1 39 23 25 1 40 23 26 2 41 24 25 1 42 24 42 1 43 25 27 2 44 26 28 1 45 26 43 1 46 27 29 1 47 28 29 2 48 28 44 1 49 29 45 1 @SUBSTRUCTURE 1 noname 1