@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3831 27 29 1 SMALL USER_CHARGES @ATOM 1 O1 5.4689 5.0341 -1.3869 O.2 1 noname -0.3042 2 C1 4.2348 5.1042 -1.5818 C.2 1 noname 0.0816 3 C2 3.3568 4.0792 -1.1808 C.2 1 noname -0.0455 4 C3 1.9747 4.2012 -1.4207 C.2 1 noname -0.0195 5 C4 3.8248 2.9132 -0.5427 C.2 1 noname -0.0195 6 C5 1.0867 3.1882 -1.0217 C.2 1 noname -0.0414 7 C6 2.9277 1.9062 -0.1477 C.2 1 noname -0.0414 8 C7 1.5296 2.0193 -0.3586 C.2 1 noname -0.0035 9 N1 0.6636 1.0113 0.0443 N.3 1 noname -0.0175 10 C8 -0.6804 1.0233 0.2464 C.2 1 noname -0.0474 11 C9 1.0345 -0.2676 0.3144 C.2 1 noname -0.0322 12 C10 -1.0705 -0.2726 0.5924 C.2 1 noname 0.0113 13 C11 -1.6565 2.0454 0.2324 C.2 1 noname -0.0304 14 N2 0.0024 -1.0636 0.6325 N.2 1 noname -0.2288 15 C12 -2.4035 -0.6105 0.8675 C.2 1 noname -0.0105 16 C13 -3.0015 1.7274 0.5064 C.2 1 noname -0.0469 17 C14 -3.3756 0.4044 0.8135 C.2 1 noname -0.0439 18 H1 3.8668 5.9362 -2.0468 H 1 noname 0.1098 19 H2 1.6047 5.0243 -1.8987 H 1 noname 0.0630 20 H3 4.8217 2.7912 -0.3577 H 1 noname 0.0630 21 H4 0.1096 3.3033 -1.2737 H 1 noname 0.0642 22 H5 3.3137 1.0902 0.3243 H 1 noname 0.0642 23 H6 1.9895 -0.6216 0.2505 H 1 noname 0.1019 24 H7 -1.4105 3.0154 0.0564 H 1 noname 0.0643 25 H8 -2.6605 -1.5675 1.1105 H 1 noname 0.0645 26 H9 -3.7086 2.4634 0.4925 H 1 noname 0.0623 27 H10 -4.3516 0.1855 1.0126 H 1 noname 0.0623 @BOND 1 1 2 2 2 2 3 1 3 2 18 1 4 3 4 2 5 3 5 1 6 4 6 1 7 4 19 1 8 5 7 2 9 5 20 1 10 6 8 2 11 6 21 1 12 7 8 1 13 7 22 1 14 8 9 1 15 9 10 1 16 9 11 1 17 10 12 2 18 10 13 1 19 11 14 2 20 11 23 1 21 12 15 1 22 12 14 1 23 13 16 2 24 13 24 1 25 15 17 2 26 15 25 1 27 16 17 1 28 16 26 1 29 17 27 1 @SUBSTRUCTURE 1 noname 1