@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447252 39 42 1 SMALL USER_CHARGES @ATOM 1 O1 11.8014 -8.3455 -2.0602 O.2 1 noname -0.2631 2 C1 12.3084 -8.0155 -0.9622 C.2 1 noname 0.1240 3 N1 11.5523 -7.7584 0.1367 N.3 1 noname -0.1366 4 C2 13.6993 -7.8745 -0.8572 C.2 1 noname 0.0829 5 C3 10.1983 -7.8274 0.2338 C.2 1 noname -0.0438 6 O2 14.3513 -7.5094 0.2758 O.3 1 noname -0.3324 7 C4 14.6353 -8.0814 -1.8671 C.2 1 noname 0.0398 8 C5 9.4143 -8.7953 -0.4291 C.2 1 noname -0.0351 9 C6 9.5623 -6.9094 1.0908 C.2 1 noname -0.0351 10 C7 15.6772 -7.4804 0.0028 C.2 1 noname 0.0589 11 C8 15.8843 -7.8323 -1.3231 C.2 1 noname 0.0129 12 C9 8.0193 -8.8223 -0.2600 C.2 1 noname -0.0489 13 C10 8.1672 -6.9353 1.2598 C.2 1 noname -0.0489 14 C11 7.3812 -7.8802 0.5749 C.2 1 noname -0.0291 15 N2 6.0412 -7.8712 0.7970 N.3 1 noname 0.0077 16 C12 5.0692 -8.0412 -0.1359 C.2 1 noname 0.0597 17 N3 5.3281 -8.2401 -1.4598 N.2 1 noname -0.2494 18 C13 3.7201 -8.0011 0.2421 C.2 1 noname 0.0069 19 C14 4.3501 -8.4011 -2.3918 C.2 1 noname 0.0584 20 C15 2.7371 -8.1671 -0.7148 C.2 1 noname 0.1135 21 C16 3.0551 -7.8231 1.4441 C.2 1 noname 0.0367 22 N4 3.0441 -8.3650 -2.0177 N.2 1 noname -0.2339 23 N5 1.5521 -8.0880 -0.0857 N.3 1 noname 0.0429 24 N6 1.7341 -7.8860 1.1882 N.2 1 noname -0.2904 25 C17 0.2830 -8.2049 -0.7067 C.3 1 noname -0.0205 26 H1 12.0293 -7.4534 0.9238 H 1 noname 0.1375 27 H2 14.4403 -8.3643 -2.8291 H 1 noname 0.0652 28 H3 9.8553 -9.4913 -1.0301 H 1 noname 0.0639 29 H4 10.1142 -6.2133 1.5948 H 1 noname 0.0639 30 H5 16.4112 -7.2373 0.6689 H 1 noname 0.0900 31 H6 16.7822 -7.8963 -1.8040 H 1 noname 0.0644 32 H7 7.4722 -9.5362 -0.7400 H 1 noname 0.0639 33 H8 7.7252 -6.2603 1.8849 H 1 noname 0.0639 34 H9 5.7502 -7.6792 1.7020 H 1 noname 0.1357 35 H10 4.5971 -8.5490 -3.3708 H 1 noname 0.1062 36 H11 3.4841 -7.6740 2.3571 H 1 noname 0.0865 37 H12 -0.5069 -8.1049 0.0382 H 1 noname 0.0454 38 H13 0.1660 -7.4219 -1.4567 H 1 noname 0.0454 39 H14 0.1970 -9.1799 -1.1877 H 1 noname 0.0454 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 26 1 6 4 6 1 7 4 7 2 8 5 8 2 9 5 9 1 10 6 10 1 11 7 11 1 12 7 27 1 13 8 12 1 14 8 28 1 15 9 13 2 16 9 29 1 17 10 11 2 18 10 30 1 19 11 31 1 20 12 14 2 21 12 32 1 22 13 14 1 23 13 33 1 24 14 15 1 25 15 16 1 26 15 34 1 27 16 17 2 28 16 18 1 29 17 19 1 30 18 20 2 31 18 21 1 32 19 22 2 33 19 35 1 34 20 23 1 35 20 22 1 36 21 24 2 37 21 36 1 38 23 25 1 39 23 24 1 40 25 37 1 41 25 38 1 42 25 39 1 @SUBSTRUCTURE 1 noname 1