@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3853 27 29 1 SMALL USER_CHARGES @ATOM 1 O1 -5.0661 -0.8573 1.4578 O.2 1 noname -0.1445 2 N1 -4.6852 0.2496 1.1799 N.2 1 noname -0.0130 3 O2 -5.5221 1.1166 1.1829 O.3 1 noname -0.1445 4 C1 -3.3763 0.5086 0.8759 C.2 1 noname 0.0505 5 C2 -2.4133 -0.5293 0.8810 C.2 1 noname 0.0691 6 C3 -2.9533 1.8246 0.5540 C.2 1 noname 0.0347 7 C4 -1.0784 -0.2322 0.5660 C.2 1 noname 0.0366 8 C5 -1.6104 2.1096 0.2400 C.2 1 noname -0.0048 9 N2 -0.0195 -1.0482 0.5301 N.2 1 noname -0.2067 10 C6 -0.6755 1.0586 0.2381 C.2 1 noname -0.0232 11 C7 1.0213 -0.2672 0.1871 C.2 1 noname -0.0285 12 N3 0.6523 1.0207 -0.0058 N.3 1 noname -0.0147 13 C8 1.4923 2.0427 -0.3737 C.2 1 noname -0.0235 14 C9 1.0963 3.0137 -1.3217 C.2 1 noname -0.0546 15 C10 2.7922 2.1367 0.1732 C.2 1 noname -0.0546 16 C11 1.9622 4.0537 -1.6986 C.2 1 noname -0.0618 17 C12 3.6621 3.1757 -0.2007 C.2 1 noname -0.0618 18 C13 3.2461 4.1367 -1.1356 C.2 1 noname -0.0849 19 H1 -2.6794 -1.4862 1.1150 H 1 noname 0.0670 20 H2 -3.6323 2.5876 0.5520 H 1 noname 0.0647 21 H3 -1.3285 3.0656 0.0261 H 1 noname 0.0644 22 H4 1.9732 -0.6201 0.0752 H 1 noname 0.1019 23 H5 0.1743 2.9597 -1.7566 H 1 noname 0.0642 24 H6 3.1091 1.4508 0.8592 H 1 noname 0.0642 25 H7 1.6611 4.7467 -2.3835 H 1 noname 0.0623 26 H8 4.5951 3.2328 0.2093 H 1 noname 0.0623 27 H9 3.8760 4.8907 -1.4086 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 2 5 4 6 1 6 5 7 1 7 5 19 1 8 6 8 2 9 6 20 1 10 7 9 1 11 7 10 2 12 8 10 1 13 8 21 1 14 9 11 2 15 10 12 1 16 11 12 1 17 11 22 1 18 12 13 1 19 13 14 2 20 13 15 1 21 14 16 1 22 14 23 1 23 15 17 2 24 15 24 1 25 16 18 2 26 16 25 1 27 17 18 1 28 17 26 1 29 18 27 1 @SUBSTRUCTURE 1 noname 1