@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50441919 38 40 1 SMALL USER_CHARGES @ATOM 1 S1 6.3610 -11.6680 -1.1626 S.3 1 noname -0.0740 2 C1 6.0090 -10.9420 0.3664 C.2 1 noname -0.0176 3 C2 5.2019 -10.5969 -1.7955 C.2 1 noname 0.0080 4 N1 6.6229 -11.3229 1.4544 N.2 1 noname -0.2521 5 N2 5.0799 -9.9609 0.3254 N.3 1 noname 0.0024 6 C3 4.6239 -9.7829 -0.9105 C.2 1 noname -0.0529 7 C4 4.7079 -9.1849 1.4775 C.3 1 noname 0.0841 8 C5 3.6318 -8.8958 -1.2784 C.2 1 noname -0.0348 9 C6 3.7388 -9.8638 2.3605 C.2 1 noname 0.0507 10 C7 2.3158 -9.0648 -0.7974 C.2 1 noname -0.0437 11 C8 3.9188 -7.8138 -2.1364 C.2 1 noname -0.0437 12 O1 3.3208 -10.9958 2.0276 O.2 1 noname -0.2898 13 N3 3.2708 -9.2848 3.5076 N.3 1 noname -0.0621 14 C9 1.3037 -8.1628 -1.1663 C.2 1 noname -0.0557 15 C10 2.9048 -6.9127 -2.5063 C.2 1 noname -0.0557 16 C11 2.3047 -9.9368 4.3386 C.3 1 noname 0.0294 17 C12 3.6797 -7.9887 3.9566 C.3 1 noname 0.0294 18 C13 1.5977 -7.0867 -2.0203 C.2 1 noname -0.0598 19 C14 1.0667 -9.0357 4.4717 C.3 1 noname 0.0600 20 C15 2.4407 -7.0887 4.0876 C.3 1 noname 0.0600 21 O2 1.4666 -7.7366 4.9047 O.3 1 noname -0.3786 22 H1 4.9689 -10.6019 -2.7595 H 1 noname 0.0718 23 H2 6.4199 -10.9199 2.2725 H 1 noname 0.1893 24 H3 4.2668 -8.2378 1.1645 H 1 noname 0.0536 25 H4 5.6048 -8.9508 2.0535 H 1 noname 0.0536 26 H5 2.0907 -9.8458 -0.1783 H 1 noname 0.0629 27 H6 4.8658 -7.6767 -2.4933 H 1 noname 0.0629 28 H7 0.3547 -8.2897 -0.8143 H 1 noname 0.0622 29 H8 3.1187 -6.1317 -3.1272 H 1 noname 0.0622 30 H9 1.9897 -10.9047 3.9457 H 1 noname 0.0459 31 H10 2.7357 -10.0917 5.3297 H 1 noname 0.0459 32 H11 4.1457 -8.0867 4.9387 H 1 noname 0.0459 33 H12 4.3907 -7.5027 3.2897 H 1 noname 0.0459 34 H13 0.8627 -6.4327 -2.2902 H 1 noname 0.0622 35 H14 0.3786 -9.4657 5.2007 H 1 noname 0.0580 36 H15 0.5646 -8.9616 3.5057 H 1 noname 0.0580 37 H16 2.7237 -6.1406 4.5437 H 1 noname 0.0580 38 H17 2.0217 -6.8997 3.0977 H 1 noname 0.0580 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 22 1 7 4 23 1 8 5 7 1 9 5 6 1 10 6 8 1 11 7 9 1 12 7 24 1 13 7 25 1 14 8 10 2 15 8 11 1 16 9 12 2 17 9 13 1 18 10 14 1 19 10 26 1 20 11 15 2 21 11 27 1 22 13 16 1 23 13 17 1 24 14 18 2 25 14 28 1 26 15 18 1 27 15 29 1 28 16 19 1 29 16 30 1 30 16 31 1 31 17 20 1 32 17 32 1 33 17 33 1 34 18 34 1 35 19 21 1 36 19 35 1 37 19 36 1 38 20 21 1 39 20 37 1 40 20 38 1 @SUBSTRUCTURE 1 noname 1