@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3966 32 33 1 SMALL USER_CHARGES @ATOM 1 S1 -5.5693 0.4483 -4.3098 S.2 1 noname -0.1175 2 C1 -5.1763 0.6804 -2.6409 C.2 1 noname 0.0669 3 N1 -5.0404 -0.3404 -1.7789 N.3 1 noname -0.1750 4 C2 -5.0064 1.9963 -1.9899 C.3 1 noname 0.0313 5 C3 -4.8104 0.1395 -0.5579 C.2 1 noname -0.0166 6 C4 -4.7904 1.5314 -0.6139 C.2 1 noname -0.0293 7 C5 -3.8045 2.8083 -2.5228 C.3 1 noname -0.0399 8 C6 -4.6235 -0.5483 0.6509 C.2 1 noname -0.0379 9 C7 -4.5895 2.2894 0.5529 C.2 1 noname -0.0478 10 C8 -4.0755 3.3994 -3.9166 C.3 1 noname -0.0430 11 C9 -4.4156 0.2046 1.8239 C.2 1 noname -0.0547 12 C10 -4.4005 1.6145 1.7759 C.2 1 noname -0.0631 13 C11 -2.9186 4.3204 -4.3386 C.3 1 noname 0.0337 14 C12 -3.1596 4.8874 -5.6354 C.2 1 noname 0.1390 15 O1 -3.2617 6.0994 -5.7504 O.2 1 noname -0.2545 16 O2 -3.2497 4.0755 -6.6863 O.3 1 noname -0.2096 17 C13 -3.4997 4.6255 -7.9802 C.3 1 noname 0.0453 18 H1 -5.1294 -1.2793 -2.0059 H 1 noname 0.1347 19 H2 -5.9274 2.5774 -2.0548 H 1 noname 0.0422 20 H3 -3.6105 3.6363 -1.8398 H 1 noname 0.0277 21 H4 -2.9136 2.1784 -2.5657 H 1 noname 0.0277 22 H5 -4.6415 -1.5672 0.6810 H 1 noname 0.0639 23 H6 -4.5796 3.3094 0.5160 H 1 noname 0.0626 24 H7 -4.1735 2.5935 -4.6435 H 1 noname 0.0272 25 H8 -5.0035 3.9734 -3.8896 H 1 noname 0.0272 26 H9 -4.2776 -0.2732 2.7149 H 1 noname 0.0623 27 H10 -4.2516 2.1496 2.6319 H 1 noname 0.0622 28 H11 -2.8107 5.1194 -3.6025 H 1 noname 0.0372 29 H12 -1.9927 3.7454 -4.3725 H 1 noname 0.0372 30 H13 -3.5438 3.8166 -8.7101 H 1 noname 0.0536 31 H14 -4.4517 5.1585 -7.9812 H 1 noname 0.0536 32 H15 -2.6988 5.3125 -8.2551 H 1 noname 0.0536 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 18 1 6 4 6 1 7 4 7 1 8 4 19 1 9 5 8 1 10 5 6 2 11 6 9 1 12 7 10 1 13 7 20 1 14 7 21 1 15 8 11 2 16 8 22 1 17 9 12 2 18 9 23 1 19 10 13 1 20 10 24 1 21 10 25 1 22 11 12 1 23 11 26 1 24 12 27 1 25 13 14 1 26 13 28 1 27 13 29 1 28 14 15 2 29 14 16 1 30 16 17 1 31 17 30 1 32 17 31 1 33 17 32 1 @SUBSTRUCTURE 1 noname 1