@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444045 47 49 1 SMALL USER_CHARGES @ATOM 1 O1 10.7584 -22.4123 0.9829 O.3 1 noname -0.3930 2 C1 11.7694 -23.2633 1.5039 C.3 1 noname 0.0542 3 C2 13.0873 -22.9982 0.7600 C.3 1 noname -0.0255 4 C3 11.3443 -24.7282 1.3289 C.3 1 noname -0.0255 5 C4 14.1862 -23.9452 1.2640 C.3 1 noname -0.0349 6 C5 12.4492 -25.6741 1.8250 C.3 1 noname -0.0349 7 C6 13.7662 -25.4121 1.0670 C.3 1 noname 0.0129 8 N1 14.8171 -26.2441 1.5461 N.3 1 noname -0.0977 9 C7 14.8981 -27.5810 1.3291 C.2 1 noname 0.0572 10 N2 13.8990 -28.1329 0.5982 N.2 1 noname -0.2435 11 C8 15.9610 -28.3899 1.8171 C.2 1 noname -0.0150 12 C9 13.8480 -29.4469 0.3002 C.2 1 noname 0.0850 13 C10 17.0539 -27.8819 2.5972 C.2 1 noname 0.0186 14 C11 15.8650 -29.7598 1.4742 C.2 1 noname 0.0280 15 N3 14.8369 -30.2468 0.7433 N.2 1 noname -0.2668 16 N4 12.8390 -29.9699 -0.4216 N.3 1 noname -0.0677 17 N5 17.1059 -26.5579 2.9102 N.2 1 noname -0.2427 18 C12 18.1179 -28.6828 3.0822 C.2 1 noname -0.0145 19 C13 11.7629 -29.1848 -0.9106 C.3 1 noname 0.0261 20 C14 18.0818 -25.9618 3.6372 C.2 1 noname 0.0003 21 C15 19.1508 -28.1088 3.8403 C.2 1 noname -0.0379 22 C16 10.7839 -30.0708 -1.6885 C.3 1 noname 0.0562 23 C17 19.1407 -26.7368 4.1253 C.2 1 noname -0.0290 24 O2 9.7039 -29.2797 -2.1654 O.3 1 noname -0.3949 25 H1 9.8834 -22.5153 1.4119 H 1 noname 0.2104 26 H2 11.9023 -23.0483 2.5649 H 1 noname 0.0600 27 H3 13.3953 -21.9662 0.9300 H 1 noname 0.0293 28 H4 12.9383 -23.1522 -0.3089 H 1 noname 0.0293 29 H5 10.4333 -24.9112 1.8990 H 1 noname 0.0293 30 H6 11.1473 -24.9272 0.2740 H 1 noname 0.0293 31 H7 14.3692 -23.7541 2.3230 H 1 noname 0.0283 32 H8 15.1032 -23.7531 0.7060 H 1 noname 0.0283 33 H9 12.6062 -25.5161 2.8930 H 1 noname 0.0283 34 H10 12.1232 -26.7011 1.6650 H 1 noname 0.0283 35 H11 13.6151 -25.5871 0.0001 H 1 noname 0.0468 36 H12 15.5331 -25.8150 2.0351 H 1 noname 0.1299 37 H13 16.5729 -30.4268 1.7722 H 1 noname 0.0848 38 H14 12.8509 -30.9208 -0.6076 H 1 noname 0.1312 39 H15 18.1618 -29.6837 2.8962 H 1 noname 0.0645 40 H16 11.2359 -28.7178 -0.0766 H 1 noname 0.0456 41 H17 12.1439 -28.4058 -1.5735 H 1 noname 0.0456 42 H18 18.0448 -24.9598 3.8273 H 1 noname 0.0839 43 H19 19.9127 -28.6927 4.1863 H 1 noname 0.0623 44 H20 11.2958 -30.5277 -2.5355 H 1 noname 0.0577 45 H21 10.3948 -30.8517 -1.0345 H 1 noname 0.0577 46 H22 19.8877 -26.3127 4.6753 H 1 noname 0.0638 47 H23 9.0318 -29.7787 -2.6754 H 1 noname 0.2100 @BOND 1 1 2 1 2 1 25 1 3 2 3 1 4 2 4 1 5 2 26 1 6 3 5 1 7 3 27 1 8 3 28 1 9 4 6 1 10 4 29 1 11 4 30 1 12 5 7 1 13 5 31 1 14 5 32 1 15 6 7 1 16 6 33 1 17 6 34 1 18 7 8 1 19 7 35 1 20 8 9 1 21 8 36 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 37 1 33 16 19 1 34 16 38 1 35 17 20 1 36 18 21 2 37 18 39 1 38 19 22 1 39 19 40 1 40 19 41 1 41 20 23 2 42 20 42 1 43 21 23 1 44 21 43 1 45 22 24 1 46 22 44 1 47 22 45 1 48 23 46 1 49 24 47 1 @SUBSTRUCTURE 1 noname 1