@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444442 31 32 1 SMALL USER_CHARGES @ATOM 1 S1 12.4583 -3.8082 0.8152 S.3 1 noname -0.2055 2 C1 11.5993 -2.3202 0.6242 C.2 1 noname 0.1013 3 C2 13.9032 -2.8612 0.9372 C.2 1 noname 0.0196 4 N1 12.3542 -1.2163 0.6453 N.2 1 noname -0.2252 5 N2 10.2712 -2.2702 0.4663 N.3 1 noname -0.0897 6 C3 15.1411 -3.4911 1.1433 C.2 1 noname 0.0854 7 C4 13.6542 -1.4882 0.8183 C.2 1 noname 0.0546 8 O1 16.3440 -2.9051 1.3193 O.3 1 noname -0.3328 9 C5 15.3470 -4.8640 1.2123 C.2 1 noname 0.0650 10 C6 14.6191 -0.3792 0.8593 C.3 1 noname 0.0451 11 C7 17.2469 -3.8990 1.4863 C.2 1 noname 0.0983 12 N3 16.6479 -5.1010 1.4213 N.2 1 noname -0.1989 13 C8 18.6928 -3.6970 1.7093 C.3 1 noname 0.0953 14 C9 19.0377 -2.1930 1.7574 C.3 1 noname -0.0525 15 C10 19.1097 -4.3389 3.0483 C.3 1 noname -0.0525 16 C11 19.4937 -4.3499 0.5654 C.3 1 noname -0.0525 17 H1 9.8302 -1.4122 0.3634 H 1 noname 0.1266 18 H2 9.7522 -3.0891 0.4584 H 1 noname 0.1266 19 H3 14.6280 -5.5810 1.1183 H 1 noname 0.0869 20 H4 14.3680 0.2787 1.6913 H 1 noname 0.0296 21 H5 14.5480 0.1857 -0.0705 H 1 noname 0.0296 22 H6 15.6430 -0.7202 0.9803 H 1 noname 0.0296 23 H7 20.1076 -2.0660 1.9284 H 1 noname 0.0240 24 H8 18.7727 -1.7160 0.8125 H 1 noname 0.0240 25 H9 18.4907 -1.7080 2.5674 H 1 noname 0.0240 26 H10 20.1776 -4.1889 3.2113 H 1 noname 0.0240 27 H11 18.5587 -3.8819 3.8723 H 1 noname 0.0240 28 H12 18.9047 -5.4108 3.0323 H 1 noname 0.0240 29 H13 20.5606 -4.1909 0.7255 H 1 noname 0.0240 30 H14 19.2996 -5.4228 0.5335 H 1 noname 0.0240 31 H15 19.2106 -3.9079 -0.3914 H 1 noname 0.0240 @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 7 1 8 5 17 1 9 5 18 1 10 6 8 1 11 6 9 2 12 7 10 1 13 8 11 1 14 9 12 1 15 9 19 1 16 10 20 1 17 10 21 1 18 10 22 1 19 11 13 1 20 11 12 2 21 13 14 1 22 13 15 1 23 13 16 1 24 14 23 1 25 14 24 1 26 14 25 1 27 15 26 1 28 15 27 1 29 15 28 1 30 16 29 1 31 16 30 1 32 16 31 1 @SUBSTRUCTURE 1 noname 1