@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444084 52 54 1 SMALL USER_CHARGES @ATOM 1 O1 18.2507 1.1677 0.8083 O.3 1 noname -0.3930 2 C1 19.2126 0.2738 1.3503 C.3 1 noname 0.0542 3 C2 20.5295 0.4148 0.5734 C.3 1 noname -0.0255 4 C3 18.6856 -1.1650 1.2484 C.3 1 noname -0.0255 5 C4 21.5724 -0.5810 1.1044 C.3 1 noname -0.0349 6 C5 19.7325 -2.1599 1.7734 C.3 1 noname -0.0349 7 C6 21.0503 -2.0229 0.9855 C.3 1 noname 0.0129 8 N1 22.0513 -2.8998 1.4895 N.3 1 noname -0.0998 9 C7 22.0222 -4.2477 1.3516 C.2 1 noname 0.0481 10 N2 20.9922 -4.8036 0.6686 N.2 1 noname -0.2465 11 C8 23.0551 -5.0686 1.8646 C.2 1 noname -0.0228 12 C9 20.9012 -6.1335 0.4457 C.2 1 noname 0.0800 13 C10 24.1570 -4.5725 2.6136 C.2 1 noname -0.0032 14 C11 22.9351 -6.4485 1.5966 C.2 1 noname 0.0187 15 N3 21.8791 -6.9404 0.9087 N.2 1 noname -0.2699 16 N4 19.8642 -6.6684 -0.2251 N.3 1 noname -0.0701 17 C12 23.9820 -3.6435 3.6626 C.2 1 noname 0.0132 18 C13 25.4759 -5.0085 2.3526 C.2 1 noname -0.0251 19 C14 18.7932 -5.8864 -0.7300 C.3 1 noname 0.0029 20 N5 25.0479 -3.1885 4.3666 N.2 1 noname -0.2490 21 C15 26.5608 -4.5215 3.0977 C.2 1 noname -0.0213 22 C16 17.7742 -6.7993 -1.4250 C.3 1 noname -0.0404 23 C17 26.3178 -3.5914 4.1187 C.2 1 noname -0.0011 24 C18 16.5962 -5.9753 -1.9639 C.3 1 noname -0.0549 25 C19 15.5782 -6.8852 -2.6608 C.3 1 noname -0.0653 26 H1 17.3807 1.1478 1.2593 H 1 noname 0.2104 27 H2 19.3805 0.5258 2.3983 H 1 noname 0.0600 28 H3 20.9094 1.4298 0.6895 H 1 noname 0.0293 29 H4 20.3505 0.2219 -0.4844 H 1 noname 0.0293 30 H5 17.7735 -1.2590 1.8394 H 1 noname 0.0293 31 H6 18.4585 -1.3970 0.2075 H 1 noname 0.0293 32 H7 21.7873 -0.3529 2.1494 H 1 noname 0.0283 33 H8 22.4893 -0.4779 0.5235 H 1 noname 0.0283 34 H9 19.9174 -1.9639 2.8314 H 1 noname 0.0283 35 H10 19.3365 -3.1689 1.6665 H 1 noname 0.0283 36 H11 20.8703 -2.2408 -0.0693 H 1 noname 0.0468 37 H12 22.8172 -2.5017 1.9276 H 1 noname 0.1299 38 H13 23.6430 -7.1024 1.9346 H 1 noname 0.0848 39 H14 19.8491 -7.6273 -0.3601 H 1 noname 0.1312 40 H15 23.0500 -3.3075 3.9097 H 1 noname 0.0845 41 H16 25.6579 -5.6814 1.6057 H 1 noname 0.0630 42 H17 19.1741 -5.1583 -1.4479 H 1 noname 0.0433 43 H18 18.3032 -5.3594 0.0909 H 1 noname 0.0433 44 H19 27.5107 -4.8374 2.8997 H 1 noname 0.0638 45 H20 18.2611 -7.3172 -2.2529 H 1 noname 0.0279 46 H21 17.4021 -7.5342 -0.7100 H 1 noname 0.0279 47 H22 27.0897 -3.2234 4.6737 H 1 noname 0.0839 48 H23 16.1062 -5.4582 -1.1369 H 1 noname 0.0264 49 H24 16.9641 -5.2373 -2.6778 H 1 noname 0.0264 50 H25 14.7522 -6.2832 -3.0387 H 1 noname 0.0230 51 H26 16.0561 -7.4021 -3.4938 H 1 noname 0.0230 52 H27 15.1932 -7.6191 -1.9518 H 1 noname 0.0230 @BOND 1 1 2 1 2 1 26 1 3 2 3 1 4 2 4 1 5 2 27 1 6 3 5 1 7 3 28 1 8 3 29 1 9 4 6 1 10 4 30 1 11 4 31 1 12 5 7 1 13 5 32 1 14 5 33 1 15 6 7 1 16 6 34 1 17 6 35 1 18 7 8 1 19 7 36 1 20 8 9 1 21 8 37 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 38 1 33 16 19 1 34 16 39 1 35 17 20 1 36 17 40 1 37 18 21 2 38 18 41 1 39 19 22 1 40 19 42 1 41 19 43 1 42 20 23 2 43 21 23 1 44 21 44 1 45 22 24 1 46 22 45 1 47 22 46 1 48 23 47 1 49 24 25 1 50 24 48 1 51 24 49 1 52 25 50 1 53 25 51 1 54 25 52 1 @SUBSTRUCTURE 1 noname 1