@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50445253 29 30 1 SMALL USER_CHARGES @ATOM 1 S1 1.8903 1.9804 -0.7198 S.3 1 noname -0.0972 2 C1 3.0153 1.1324 0.2691 C.2 1 noname -0.0371 3 C2 0.6593 0.9215 -0.0927 C.2 1 noname -0.0305 4 C3 2.4412 0.1015 1.0172 C.2 1 noname 0.0059 5 C4 4.3852 1.4265 0.3572 C.2 1 noname -0.0255 6 N1 1.1092 -0.0204 0.7922 N.3 1 noname -0.0083 7 C5 -0.6756 1.0505 -0.4927 C.2 1 noname 0.0504 8 C6 3.2502 -0.6504 1.8942 C.2 1 noname -0.0225 9 C7 5.1922 0.6685 1.2252 C.2 1 noname -0.0470 10 C8 0.2792 -1.0163 1.4122 C.3 1 noname 0.0058 11 C9 -1.1547 2.0085 -1.4037 C.2 1 noname 0.1050 12 C10 4.6251 -0.3663 1.9942 C.2 1 noname 0.0029 13 C11 -0.4817 -0.4283 2.6093 C.3 1 noname -0.0516 14 O1 -0.3997 2.8436 -1.9486 O.2 1 noname -0.2994 15 C12 -2.5787 2.0686 -1.7536 C.3 1 noname -0.0015 16 O2 5.3981 -1.0893 2.8343 O.3 1 noname -0.2851 17 H1 4.7871 2.1825 -0.1967 H 1 noname 0.0636 18 H2 -1.3597 0.4075 -0.0947 H 1 noname 0.0682 19 H3 2.8502 -1.3963 2.4632 H 1 noname 0.0667 20 H4 6.1891 0.8736 1.2982 H 1 noname 0.0650 21 H5 -0.4338 -1.4183 0.6913 H 1 noname 0.0436 22 H6 0.8701 -1.8593 1.7693 H 1 noname 0.0436 23 H7 -1.0898 -1.2082 3.0683 H 1 noname 0.0244 24 H8 0.2301 -0.0513 3.3453 H 1 noname 0.0244 25 H9 -1.1288 0.3857 2.2843 H 1 noname 0.0244 26 H10 -3.1538 1.3056 -1.2266 H 1 noname 0.0313 27 H11 -2.9698 3.0516 -1.4896 H 1 noname 0.0313 28 H12 -2.6898 1.9176 -2.8276 H 1 noname 0.0313 29 H13 6.3420 -0.8272 2.8493 H 1 noname 0.2181 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 1 6 3 7 2 7 4 8 1 8 4 6 1 9 5 9 2 10 5 17 1 11 6 10 1 12 7 11 1 13 7 18 1 14 8 12 2 15 8 19 1 16 9 12 1 17 9 20 1 18 10 13 1 19 10 21 1 20 10 22 1 21 11 14 2 22 11 15 1 23 12 16 1 24 13 23 1 25 13 24 1 26 13 25 1 27 15 26 1 28 15 27 1 29 15 28 1 30 16 29 1 @SUBSTRUCTURE 1 noname 1