@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443643 37 40 1 SMALL USER_CHARGES @ATOM 1 O1 5.5740 -1.1304 -1.4784 O.3 1 noname -0.3240 2 C1 6.6239 -1.4274 -0.6874 C.2 1 noname 0.1521 3 C2 4.6889 -0.5264 -0.6564 C.2 1 noname 0.1110 4 N1 6.3809 -1.0193 0.5645 N.2 1 noname -0.1371 5 N2 7.7549 -2.0403 -1.0804 N.3 1 noname -0.0431 6 N3 5.2089 -0.4733 0.5826 N.2 1 noname -0.1299 7 C3 3.4269 -0.0303 -1.0423 C.2 1 noname -0.0069 8 C4 7.9668 -2.4473 -2.4243 C.3 1 noname 0.0285 9 C5 2.5788 0.5986 -0.1043 C.2 1 noname 0.0039 10 C6 2.9938 -0.1513 -2.3803 C.2 1 noname -0.0071 11 C7 9.2938 -3.0763 -2.5613 C.2 1 noname -0.0486 12 C8 1.3218 1.1046 -0.4913 C.2 1 noname -0.0098 13 C9 1.7428 0.3467 -2.7793 C.2 1 noname -0.0207 14 C10 10.4608 -2.3202 -2.3272 C.2 1 noname -0.0531 15 C11 9.4158 -4.4312 -2.9292 C.2 1 noname -0.0531 16 C12 0.9028 0.9757 -1.8412 C.2 1 noname 0.0143 17 C13 0.4787 1.7357 0.4447 C.2 1 noname -0.0115 18 C14 11.7297 -2.9112 -2.4552 C.2 1 noname -0.0594 19 C15 10.6837 -5.0232 -3.0562 C.2 1 noname -0.0594 20 C16 -0.3562 1.4887 -2.2072 C.2 1 noname 0.0084 21 C17 -0.7652 2.2277 0.0198 C.2 1 noname -0.0042 22 C18 11.8407 -4.2631 -2.8191 C.2 1 noname -0.0613 23 N4 -1.1372 2.0898 -1.2761 N.2 1 noname -0.2520 24 H1 8.4468 -2.2053 -0.4213 H 1 noname 0.1321 25 H2 7.9138 -1.5802 -3.0863 H 1 noname 0.0483 26 H3 7.1798 -3.1492 -2.7113 H 1 noname 0.0483 27 H4 2.8808 0.6917 0.8687 H 1 noname 0.0636 28 H5 3.5888 -0.6032 -3.0772 H 1 noname 0.0630 29 H6 1.4518 0.2487 -3.7532 H 1 noname 0.0629 30 H7 10.3877 -1.3372 -2.0632 H 1 noname 0.0626 31 H8 8.5797 -4.9912 -3.1032 H 1 noname 0.0626 32 H9 0.7597 1.8397 1.4208 H 1 noname 0.0645 33 H10 12.5697 -2.3581 -2.2831 H 1 noname 0.0622 34 H11 10.7637 -6.0061 -3.3211 H 1 noname 0.0622 35 H12 -0.6902 1.4148 -3.1702 H 1 noname 0.0845 36 H13 -1.3872 2.6878 0.6838 H 1 noname 0.0839 37 H14 12.7616 -4.6931 -2.9121 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 6 1 8 5 8 1 9 5 24 1 10 7 9 2 11 7 10 1 12 8 11 1 13 8 25 1 14 8 26 1 15 9 12 1 16 9 27 1 17 10 13 2 18 10 28 1 19 11 14 2 20 11 15 1 21 12 16 1 22 12 17 2 23 13 16 1 24 13 29 1 25 14 18 1 26 14 30 1 27 15 19 2 28 15 31 1 29 16 20 2 30 17 21 1 31 17 32 1 32 18 22 2 33 18 33 1 34 19 22 1 35 19 34 1 36 20 23 1 37 20 35 1 38 21 23 2 39 21 36 1 40 22 37 1 @SUBSTRUCTURE 1 noname 1