@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4110 40 43 1 SMALL USER_CHARGES @ATOM 1 O1 13.1453 -2.3261 -3.6200 O.2 1 noname -0.1446 2 N1 12.3552 -3.1410 -3.2219 N.2 1 noname -0.0137 3 O2 11.9121 -3.9010 -4.0459 O.3 1 noname -0.1446 4 C1 11.9811 -3.2030 -1.9069 C.2 1 noname 0.0516 5 C2 10.9751 -4.1010 -1.4799 C.2 1 noname 0.0739 6 C3 12.5901 -2.3739 -0.9388 C.2 1 noname 0.0481 7 C4 10.5920 -4.1819 -0.1248 C.2 1 noname 0.0201 8 C5 12.2071 -2.4369 0.4111 C.2 1 noname -0.0163 9 C6 9.5849 -5.0829 0.2712 C.2 1 noname 0.0875 10 C7 11.2090 -3.3349 0.8182 C.2 1 noname 0.0227 11 O3 8.5449 -4.5108 0.6632 O.2 1 noname -0.2706 12 N2 9.6839 -6.4658 0.2292 N.3 1 noname -0.1849 13 C8 8.6488 -7.3618 0.3312 C.2 1 noname 0.0189 14 C9 10.8319 -7.2008 0.0952 C.2 1 noname -0.0198 15 C10 7.2418 -7.2098 0.4513 C.2 1 noname 0.0476 16 C11 9.1578 -8.6648 0.2563 C.2 1 noname -0.0131 17 C12 10.5259 -8.5648 0.1013 C.2 1 noname -0.0130 18 C13 12.1949 -6.8288 0.0043 C.2 1 noname 0.0094 19 O4 6.6167 -6.0147 0.4674 O.3 1 noname -0.2681 20 C14 6.4137 -8.3498 0.5323 C.2 1 noname 0.0443 21 C15 8.3508 -9.8128 0.3303 C.2 1 noname -0.0379 22 C16 11.5008 -9.5698 -0.0186 C.2 1 noname 0.0010 23 C17 13.1918 -7.8158 -0.1176 C.2 1 noname 0.0360 24 O5 5.0747 -8.1997 0.6553 O.3 1 noname -0.2730 25 C18 6.9647 -9.6437 0.4764 C.2 1 noname -0.0136 26 C19 12.8468 -9.1817 -0.1356 C.2 1 noname 0.0318 27 O6 14.4878 -7.4487 -0.2125 O.3 1 noname -0.2744 28 O7 13.8168 -10.1177 -0.2535 O.3 1 noname -0.2752 29 H1 10.5231 -4.7059 -2.1688 H 1 noname 0.0655 30 H2 13.3191 -1.7159 -1.2178 H 1 noname 0.0647 31 H3 12.6550 -1.8278 1.0972 H 1 noname 0.0623 32 H4 10.9359 -3.3698 1.8022 H 1 noname 0.0630 33 H5 12.4858 -5.8567 0.0383 H 1 noname 0.0671 34 H6 5.6417 -6.0767 0.5514 H 1 noname 0.2183 35 H7 8.7557 -10.7478 0.2773 H 1 noname 0.0630 36 H8 11.2418 -10.5568 -0.0155 H 1 noname 0.0658 37 H9 4.5716 -9.0387 0.7084 H 1 noname 0.2183 38 H10 6.3576 -10.4617 0.5324 H 1 noname 0.0651 39 H11 15.1078 -8.2047 -0.2905 H 1 noname 0.2183 40 H12 13.4927 -11.0427 -0.2565 H 1 noname 0.2183 @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 29 1 8 6 8 2 9 6 30 1 10 7 9 1 11 7 10 2 12 8 10 1 13 8 31 1 14 9 11 2 15 9 12 1 16 10 32 1 17 12 13 1 18 12 14 1 19 13 15 2 20 13 16 1 21 14 17 2 22 14 18 1 23 15 19 1 24 15 20 1 25 16 21 2 26 16 17 1 27 17 22 1 28 18 23 2 29 18 33 1 30 19 34 1 31 20 24 1 32 20 25 2 33 21 25 1 34 21 35 1 35 22 26 2 36 22 36 1 37 23 27 1 38 23 26 1 39 24 37 1 40 25 38 1 41 26 28 1 42 27 39 1 43 28 40 1 @SUBSTRUCTURE 1 noname 1