@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439728 32 34 1 SMALL USER_CHARGES @ATOM 1 S1 9.4906 -5.2254 1.5922 S.3 1 noname -0.1498 2 C1 9.7026 -3.7014 0.7842 C.2 1 noname 0.1124 3 C2 8.9126 -4.3114 2.9402 C.2 1 noname 0.0466 4 N1 9.3595 -2.6114 1.4932 N.2 1 noname -0.1910 5 N2 10.1695 -3.5584 -0.4736 N.3 1 noname -0.0936 6 C3 8.9115 -2.9384 2.7102 C.2 1 noname 0.0347 7 C4 8.4706 -4.8333 4.1652 C.2 1 noname 0.0012 8 C5 10.5385 -4.5703 -1.2916 C.2 1 noname 0.1372 9 C6 8.4705 -2.0504 3.7003 C.2 1 noname -0.0043 10 C7 8.0146 -3.9643 5.1902 C.2 1 noname -0.0246 11 O1 10.4854 -5.7732 -0.9505 O.2 1 noname -0.2752 12 C8 11.0164 -4.2593 -2.6385 C.3 1 noname 0.0099 13 C9 8.0245 -2.5673 4.9313 C.2 1 noname -0.0294 14 C10 7.5595 -4.4782 6.4422 C.2 1 noname -0.0428 15 C11 6.5265 -3.8482 7.1742 C.2 1 noname 0.0051 16 C12 8.1195 -5.6451 7.0162 C.2 1 noname -0.0326 17 N3 6.1075 -4.3502 8.3623 N.2 1 noname -0.2659 18 C13 7.6684 -6.1431 8.2483 C.2 1 noname -0.0341 19 C14 6.6404 -5.4641 8.9163 C.2 1 noname 0.0225 20 N4 6.1764 -5.9010 10.0943 N.3 1 noname -0.1196 21 H1 10.2425 -2.6554 -0.8195 H 1 noname 0.1394 22 H2 8.4736 -5.8463 4.2963 H 1 noname 0.0644 23 H3 8.4725 -1.0434 3.5323 H 1 noname 0.0646 24 H4 10.3664 -4.7382 -3.3714 H 1 noname 0.0324 25 H5 12.0323 -4.6372 -2.7574 H 1 noname 0.0324 26 H6 11.0133 -3.1812 -2.8054 H 1 noname 0.0324 27 H7 7.7165 -1.9073 5.6473 H 1 noname 0.0629 28 H8 6.0705 -3.0092 6.8143 H 1 noname 0.0846 29 H9 8.8754 -6.1401 6.5433 H 1 noname 0.0630 30 H10 8.0863 -6.9840 8.6493 H 1 noname 0.0656 31 H11 6.5494 -6.6980 10.5013 H 1 noname 0.1257 32 H12 5.4644 -5.4160 10.5393 H 1 noname 0.1257 @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 21 1 10 6 9 1 11 7 10 2 12 7 22 1 13 8 11 2 14 8 12 1 15 9 13 2 16 9 23 1 17 10 14 1 18 10 13 1 19 12 24 1 20 12 25 1 21 12 26 1 22 13 27 1 23 14 15 2 24 14 16 1 25 15 17 1 26 15 28 1 27 16 18 2 28 16 29 1 29 17 19 2 30 18 19 1 31 18 30 1 32 19 20 1 33 20 31 1 34 20 32 1 @SUBSTRUCTURE 1 noname 1