@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4122 41 44 1 SMALL USER_CHARGES @ATOM 1 S1 9.6597 -4.6888 0.3533 S 1 noname -0.1037 2 O1 8.7296 -4.3678 1.6034 O.2 1 noname -0.1909 3 O2 11.0756 -3.9748 0.2343 O.2 1 noname -0.1909 4 N1 9.7806 -6.3768 0.2273 N.3 1 noname -0.0005 5 C1 8.8926 -4.0848 -1.0846 C.2 1 noname 0.0521 6 C2 8.7345 -7.2347 0.1404 C.2 1 noname -0.0183 7 C3 10.9196 -7.1097 0.2054 C.2 1 noname -0.0552 8 C4 7.9145 -3.0787 -1.0035 C.2 1 noname 0.0423 9 C5 9.2565 -4.5957 -2.3425 C.2 1 noname 0.0423 10 C6 7.3445 -7.0017 0.1314 C.2 1 noname 0.0393 11 C7 9.2155 -8.5447 0.0484 C.2 1 noname -0.0209 12 C8 10.5975 -8.4647 0.0885 C.2 1 noname -0.0203 13 C9 12.2715 -6.7227 0.2834 C.2 1 noname 0.0019 14 C10 7.2975 -2.5977 -2.1704 C.2 1 noname 0.0513 15 C11 8.6395 -4.1116 -3.5075 C.2 1 noname 0.0513 16 O3 6.8315 -5.7576 0.2195 O.3 1 noname -0.2682 17 C12 6.4654 -8.1006 0.0285 C.2 1 noname 0.0438 18 C13 8.3554 -9.6496 -0.0554 C.2 1 noname -0.0386 19 C14 11.5814 -9.4657 0.0365 C.2 1 noname 0.0003 20 C15 13.2745 -7.7117 0.2335 C.2 1 noname 0.0356 21 C16 7.6484 -3.1046 -3.4424 C.2 1 noname 0.0616 22 O4 5.1294 -7.8855 0.0206 O.3 1 noname -0.2730 23 C17 6.9674 -9.4145 -0.0643 C.2 1 noname -0.0140 24 C18 12.9324 -9.0756 0.1096 C.2 1 noname 0.0313 25 O5 14.5735 -7.3486 0.3075 O.3 1 noname -0.2744 26 N2 7.0484 -2.6326 -4.5784 N.2 1 noname -0.0106 27 O6 13.9103 -10.0096 0.0626 O.3 1 noname -0.2753 28 O7 6.2143 -1.7665 -4.5443 O.2 1 noname -0.1443 29 O8 7.3273 -3.0616 -5.6704 O.3 1 noname -0.1443 30 H1 7.6475 -2.7017 -0.0945 H 1 noname 0.0640 31 H2 9.9715 -5.3196 -2.4095 H 1 noname 0.0640 32 H3 12.5375 -5.7457 0.3785 H 1 noname 0.0671 33 H4 6.5854 -1.8696 -2.0914 H 1 noname 0.0647 34 H5 8.9155 -4.4956 -4.4125 H 1 noname 0.0647 35 H6 5.8514 -5.7336 0.2215 H 1 noname 0.2183 36 H7 8.7224 -10.5996 -0.1214 H 1 noname 0.0630 37 H8 11.3264 -10.4506 -0.0493 H 1 noname 0.0658 38 H9 4.5853 -8.6985 -0.0463 H 1 noname 0.2183 39 H10 6.3223 -10.2025 -0.1383 H 1 noname 0.0651 40 H11 15.1974 -8.1046 0.2676 H 1 noname 0.2183 41 H12 13.5903 -10.9315 -0.0222 H 1 noname 0.2183 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 2 10 6 11 1 11 7 12 2 12 7 13 1 13 8 14 1 14 8 30 1 15 9 15 2 16 9 31 1 17 10 16 1 18 10 17 1 19 11 18 2 20 11 12 1 21 12 19 1 22 13 20 2 23 13 32 1 24 14 21 2 25 14 33 1 26 15 21 1 27 15 34 1 28 16 35 1 29 17 22 1 30 17 23 2 31 18 23 1 32 18 36 1 33 19 24 2 34 19 37 1 35 20 25 1 36 20 24 1 37 21 26 1 38 22 38 1 39 23 39 1 40 24 27 1 41 25 40 1 42 26 28 2 43 26 29 1 44 27 41 1 @SUBSTRUCTURE 1 noname 1