@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50441057 28 30 1 SMALL USER_CHARGES @ATOM 1 S1 6.9291 -13.7125 -0.9751 S.3 1 noname -0.1824 2 C1 8.6001 -13.4754 -0.6001 C.2 1 noname 0.0211 3 C2 6.6181 -12.9184 0.5439 C.2 1 noname 0.0369 4 N1 9.7442 -13.7854 -1.2271 N.2 1 noname -0.1939 5 N2 8.8501 -12.8653 0.5429 N.3 1 noname 0.0389 6 C3 7.7631 -12.5253 1.2389 C.2 1 noname -0.0556 7 C4 5.2539 -12.6953 1.0279 C.3 1 noname 0.0318 8 C5 10.7511 -13.3414 -0.4360 C.2 1 noname 0.0418 9 C6 10.1701 -12.7553 0.6979 C.2 1 noname -0.0380 10 C7 12.1312 -13.4913 -0.7509 C.2 1 noname -0.0089 11 C8 13.1802 -12.8662 -0.0258 C.2 1 noname 0.0543 12 C9 12.4801 -14.3063 -1.8540 C.2 1 noname -0.0292 13 O1 12.9191 -12.0431 1.0192 O.3 1 noname -0.2692 14 C10 14.5272 -13.0712 -0.3908 C.2 1 noname 0.0515 15 C11 13.8201 -14.5063 -2.2199 C.2 1 noname -0.0296 16 O2 15.5452 -12.4941 0.2942 O.3 1 noname -0.2661 17 C12 14.8432 -13.8902 -1.4868 C.2 1 noname 0.0380 18 O3 16.1332 -14.0891 -1.8368 O.3 1 noname -0.2737 19 H1 7.7680 -12.0503 2.1430 H 1 noname 0.0807 20 H2 5.2599 -12.1872 1.9941 H 1 noname 0.0288 21 H3 4.7128 -12.0832 0.3060 H 1 noname 0.0288 22 H4 4.7489 -13.6553 1.1330 H 1 noname 0.0288 23 H5 10.6461 -12.3362 1.4960 H 1 noname 0.0819 24 H6 11.7550 -14.7713 -2.4049 H 1 noname 0.0631 25 H7 13.6961 -11.6061 1.4182 H 1 noname 0.2183 26 H8 14.0481 -15.1012 -3.0169 H 1 noname 0.0651 27 H9 15.2841 -11.9740 1.0793 H 1 noname 0.2184 28 H10 16.7732 -13.6190 -1.2607 H 1 noname 0.2183 @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 8 1 8 5 9 1 9 5 6 1 10 6 19 1 11 7 20 1 12 7 21 1 13 7 22 1 14 8 10 1 15 8 9 2 16 9 23 1 17 10 11 2 18 10 12 1 19 11 13 1 20 11 14 1 21 12 15 2 22 12 24 1 23 13 25 1 24 14 16 1 25 14 17 2 26 15 17 1 27 15 26 1 28 16 27 1 29 17 18 1 30 18 28 1 @SUBSTRUCTURE 1 noname 1