@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3825 28 30 1 SMALL USER_CHARGES @ATOM 1 O1 5.4632 5.0288 -1.3855 O.2 1 noname -0.2605 2 C1 4.2301 5.1149 -1.5814 C.2 1 noname 0.0777 3 O2 3.7861 6.2320 -2.1984 O.3 1 noname -0.2195 4 C2 3.3410 4.0949 -1.1784 C.2 1 noname -0.0288 5 C3 1.9569 4.2109 -1.4143 C.2 1 noname -0.0042 6 C4 3.8090 2.9309 -0.5363 C.2 1 noname -0.0042 7 C5 1.0709 3.1980 -1.0113 C.2 1 noname -0.0352 8 C6 2.9159 1.9229 -0.1372 C.2 1 noname -0.0352 9 C7 1.5168 2.0319 -0.3452 C.2 1 noname 0.0028 10 N1 0.6537 1.0220 0.0628 N.3 1 noname -0.0175 11 C8 -0.6902 1.0310 0.2668 C.2 1 noname -0.0474 12 C9 1.0297 -0.2529 0.3408 C.2 1 noname -0.0322 13 C10 -1.0743 -0.2629 0.6229 C.2 1 noname 0.0113 14 C11 -1.6703 2.0491 0.2449 C.2 1 noname -0.0304 15 N2 0.0006 -1.0509 0.6669 N.2 1 noname -0.2288 16 C12 -2.4054 -0.6049 0.9040 C.2 1 noname -0.0105 17 C13 -3.0144 1.7271 0.5239 C.2 1 noname -0.0469 18 C14 -3.3824 0.4061 0.8430 C.2 1 noname -0.0439 19 H1 4.5000 6.8640 -2.4233 H 1 noname 0.2216 20 H2 1.5819 5.0310 -1.8943 H 1 noname 0.0631 21 H3 4.8060 2.8090 -0.3512 H 1 noname 0.0631 22 H4 0.0928 3.3100 -1.2612 H 1 noname 0.0642 23 H5 3.3049 1.1089 0.3358 H 1 noname 0.0642 24 H6 1.9857 -0.6049 0.2789 H 1 noname 0.1019 25 H7 -1.4293 3.0192 0.0609 H 1 noname 0.0643 26 H8 -2.6574 -1.5608 1.1560 H 1 noname 0.0645 27 H9 -3.7245 2.4602 0.5039 H 1 noname 0.0623 28 H10 -4.3575 0.1842 1.0461 H 1 noname 0.0623 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 19 1 5 4 5 2 6 4 6 1 7 5 7 1 8 5 20 1 9 6 8 2 10 6 21 1 11 7 9 2 12 7 22 1 13 8 9 1 14 8 23 1 15 9 10 1 16 10 11 1 17 10 12 1 18 11 13 2 19 11 14 1 20 12 15 2 21 12 24 1 22 13 16 1 23 13 15 1 24 14 17 2 25 14 25 1 26 16 18 2 27 16 26 1 28 17 18 1 29 17 27 1 30 18 28 1 @SUBSTRUCTURE 1 noname 1