@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50440372 30 31 1 SMALL USER_CHARGES @ATOM 1 O1 16.6901 -4.7860 3.7404 O.2 1 noname -0.2747 2 C1 17.6670 -5.4089 3.2635 C.2 1 noname 0.0995 3 N1 17.5160 -6.3159 2.2626 N.3 1 noname -0.1292 4 C2 18.9449 -5.1889 3.8085 C.2 1 noname 0.0464 5 C3 16.3620 -6.6888 1.6476 C.2 1 noname 0.0053 6 C4 20.1268 -5.8528 3.4866 C.2 1 noname 0.0928 7 C5 19.2888 -4.2629 4.7855 C.2 1 noname 0.0277 8 C6 16.2709 -8.0237 1.1977 C.2 1 noname 0.0215 9 C7 15.2900 -5.8048 1.3907 C.2 1 noname -0.0283 10 O2 21.1527 -5.3688 4.2256 O.3 1 noname -0.3355 11 C8 20.6497 -4.3969 5.0215 C.2 1 noname 0.0510 12 O3 17.2909 -8.8996 1.4017 O.3 1 noname -0.2686 13 C9 15.1269 -8.4656 0.5098 C.2 1 noname -0.0244 14 C10 14.1440 -6.2518 0.7128 C.2 1 noname -0.0661 15 C11 17.4408 -9.4695 2.7037 C.3 1 noname 0.0506 16 C12 14.0609 -7.5826 0.2718 C.2 1 noname -0.0539 17 C13 18.6677 -10.3844 2.7057 C.3 1 noname -0.0410 18 H1 18.3129 -6.7958 1.9896 H 1 noname 0.1375 19 H2 20.2127 -6.6008 2.7976 H 1 noname 0.0908 20 H3 18.6588 -3.6059 5.2475 H 1 noname 0.0652 21 H4 15.3440 -4.8298 1.6857 H 1 noname 0.0640 22 H5 21.1887 -3.8468 5.6906 H 1 noname 0.0900 23 H6 15.0699 -9.4305 0.1838 H 1 noname 0.0650 24 H7 13.3730 -5.6067 0.5338 H 1 noname 0.0623 25 H8 16.5568 -10.0565 2.9597 H 1 noname 0.0568 26 H9 17.5837 -8.6885 3.4537 H 1 noname 0.0568 27 H10 13.2309 -7.9055 -0.2240 H 1 noname 0.0623 28 H11 19.5566 -9.8044 2.4558 H 1 noname 0.0254 29 H12 18.5337 -11.1764 1.9678 H 1 noname 0.0254 30 H13 18.7906 -10.8284 3.6937 H 1 noname 0.0254 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 18 1 6 4 6 2 7 4 7 1 8 5 8 2 9 5 9 1 10 6 10 1 11 6 19 1 12 7 11 2 13 7 20 1 14 8 12 1 15 8 13 1 16 9 14 2 17 9 21 1 18 10 11 1 19 11 22 1 20 12 15 1 21 13 16 2 22 13 23 1 23 14 16 1 24 14 24 1 25 15 17 1 26 15 25 1 27 15 26 1 28 16 27 1 29 17 28 1 30 17 29 1 31 17 30 1 @SUBSTRUCTURE 1 noname 1