@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4015 40 42 1 SMALL USER_CHARGES @ATOM 1 S1 -4.1118 0.2678 -4.3804 S.2 1 noname -0.1175 2 C1 -3.6959 0.5648 -2.7273 C.2 1 noname 0.0669 3 N1 -3.8220 -0.3691 -1.7692 N.3 1 noname -0.1750 4 C2 -3.2099 1.8569 -2.1992 C.3 1 noname 0.0318 5 C3 -3.4870 0.1589 -0.5930 C.2 1 noname -0.0166 6 C4 -3.1229 1.4910 -0.7791 C.2 1 noname -0.0293 7 C5 -1.8409 2.2910 -2.7712 C.3 1 noname -0.0321 8 C6 -3.4830 -0.4310 0.6810 C.2 1 noname -0.0379 9 C7 -2.7450 2.2871 0.3159 C.2 1 noname -0.0478 10 C8 -1.9670 2.8331 -4.2092 C.3 1 noname 0.0221 11 C9 -3.0991 0.3590 1.7831 C.2 1 noname -0.0547 12 C10 -2.7340 1.7101 1.6020 C.2 1 noname -0.0631 13 C11 -0.6760 3.3142 -4.7142 C.2 1 noname 0.0385 14 O1 -0.5420 4.5183 -5.0272 O.2 1 noname -0.2966 15 N2 0.3509 2.4502 -4.8392 N.3 1 noname -0.0773 16 C12 1.6289 2.8382 -5.3221 C.3 1 noname 0.0278 17 C13 2.5340 1.6752 -5.3561 C.2 1 noname -0.0486 18 C14 2.2469 0.5832 -6.2010 C.2 1 noname -0.0531 19 C15 3.6930 1.6373 -4.5540 C.2 1 noname -0.0531 20 C16 3.1029 -0.5307 -6.2410 C.2 1 noname -0.0594 21 C17 4.5500 0.5232 -4.5939 C.2 1 noname -0.0594 22 C18 4.2549 -0.5607 -5.4379 C.2 1 noname -0.0613 23 H1 -4.1360 -1.2750 -1.9101 H 1 noname 0.1347 24 H2 -3.9580 2.6370 -2.3452 H 1 noname 0.0422 25 H3 -1.1479 1.4460 -2.7552 H 1 noname 0.0282 26 H4 -1.4349 3.0861 -2.1431 H 1 noname 0.0282 27 H5 -3.7531 -1.4070 0.8070 H 1 noname 0.0639 28 H6 -2.4810 3.2632 0.1820 H 1 noname 0.0626 29 H7 -2.6851 3.6542 -4.2172 H 1 noname 0.0361 30 H8 -2.3230 2.0471 -4.8732 H 1 noname 0.0361 31 H9 -3.0881 -0.0478 2.7182 H 1 noname 0.0623 32 H10 -2.4601 2.2731 2.4081 H 1 noname 0.0622 33 H11 0.2079 1.5242 -4.5881 H 1 noname 0.1313 34 H12 1.5329 3.2453 -6.3311 H 1 noname 0.0483 35 H13 2.0319 3.6193 -4.6720 H 1 noname 0.0483 36 H14 1.4118 0.5983 -6.7880 H 1 noname 0.0626 37 H15 3.9150 2.4204 -3.9379 H 1 noname 0.0626 38 H16 2.8878 -1.3177 -6.8540 H 1 noname 0.0622 39 H17 5.3870 0.5023 -4.0108 H 1 noname 0.0622 40 H18 4.8769 -1.3687 -5.4668 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 23 1 6 4 6 1 7 4 7 1 8 4 24 1 9 5 8 1 10 5 6 2 11 6 9 1 12 7 10 1 13 7 25 1 14 7 26 1 15 8 11 2 16 8 27 1 17 9 12 2 18 9 28 1 19 10 13 1 20 10 29 1 21 10 30 1 22 11 12 1 23 11 31 1 24 12 32 1 25 13 14 2 26 13 15 1 27 15 16 1 28 15 33 1 29 16 17 1 30 16 34 1 31 16 35 1 32 17 18 2 33 17 19 1 34 18 20 1 35 18 36 1 36 19 21 2 37 19 37 1 38 20 22 2 39 20 38 1 40 21 22 1 41 21 39 1 42 22 40 1 @SUBSTRUCTURE 1 noname 1