@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3326 30 32 1 SMALL USER_CHARGES @ATOM 1 O1 5.7973 5.2772 3.4582 O.3 1 noname -0.2855 2 C1 5.2773 5.0222 2.2372 C.2 1 noname -0.0038 3 C2 4.0472 4.3512 2.1292 C.2 1 noname -0.0303 4 C3 5.9613 5.4263 1.0771 C.2 1 noname -0.0543 5 C4 3.4991 4.0782 0.8612 C.2 1 noname -0.0225 6 C5 5.4142 5.1603 -0.1898 C.2 1 noname -0.0539 7 N1 2.3080 3.4453 0.7592 N.3 1 noname 0.0090 8 C6 4.1841 4.4893 -0.2978 C.2 1 noname -0.0696 9 C7 2.1629 2.0942 0.6943 C.2 1 noname 0.0583 10 N2 3.2509 1.2812 0.7233 N.2 1 noname -0.2176 11 C8 0.8808 1.5142 0.5963 C.2 1 noname 0.0029 12 C9 3.1569 -0.0667 0.6623 C.2 1 noname 0.0594 13 C10 0.8047 0.1022 0.5344 C.2 1 noname 0.0249 14 C11 -0.3222 2.2473 0.5574 C.2 1 noname 0.0256 15 N3 1.9358 -0.6407 0.5684 N.2 1 noname -0.2357 16 C12 -0.4413 -0.5397 0.4364 C.2 1 noname 0.0085 17 N4 -1.5073 1.5943 0.4634 N.2 1 noname -0.2577 18 C13 -1.6044 0.2443 0.4034 C.2 1 noname 0.0377 19 N5 -2.8136 -0.3236 0.3125 N.3 1 noname -0.1172 20 H1 6.6563 5.7483 3.4473 H 1 noname 0.2181 21 H2 3.5531 4.0592 2.9743 H 1 noname 0.0666 22 H3 6.8543 5.9144 1.1522 H 1 noname 0.0650 23 H4 5.9102 5.4544 -1.0318 H 1 noname 0.0624 24 H5 1.5099 3.9933 0.7313 H 1 noname 0.1357 25 H6 3.7900 4.2994 -1.2198 H 1 noname 0.0639 26 H7 3.9969 -0.6437 0.6864 H 1 noname 0.1062 27 H8 -0.3163 3.2674 0.6004 H 1 noname 0.0848 28 H9 -0.4984 -1.5577 0.3924 H 1 noname 0.0679 29 H10 -2.8976 -1.2886 0.2685 H 1 noname 0.1257 30 H11 -3.6056 0.2344 0.2905 H 1 noname 0.1257 @BOND 1 1 2 1 2 1 20 1 3 2 3 2 4 2 4 1 5 3 5 1 6 3 21 1 7 4 6 2 8 4 22 1 9 5 7 1 10 5 8 2 11 6 8 1 12 6 23 1 13 7 9 1 14 7 24 1 15 8 25 1 16 9 10 2 17 9 11 1 18 10 12 1 19 11 13 1 20 11 14 2 21 12 15 2 22 12 26 1 23 13 16 2 24 13 15 1 25 14 17 1 26 14 27 1 27 16 18 1 28 16 28 1 29 17 18 2 30 18 19 1 31 19 29 1 32 19 30 1 @SUBSTRUCTURE 1 noname 1