@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3964 29 30 1 SMALL USER_CHARGES @ATOM 1 S1 -5.7486 0.8967 -4.3093 S.2 1 noname -0.1175 2 C1 -5.5117 0.9998 -2.5992 C.2 1 noname 0.0669 3 N1 -5.3297 -0.0841 -1.8252 N.3 1 noname -0.1750 4 C2 -5.4287 2.2609 -1.8341 C.3 1 noname 0.0313 5 C3 -5.0958 0.3028 -0.5721 C.2 1 noname -0.0166 6 C4 -5.1298 1.6949 -0.5120 C.2 1 noname -0.0293 7 C5 -6.7398 3.0800 -1.8311 C.3 1 noname -0.0399 8 C6 -4.8278 -0.4731 0.5659 C.2 1 noname -0.0379 9 C7 -4.8869 2.3629 0.6999 C.2 1 noname -0.0478 10 C8 -6.9869 3.7800 -3.1791 C.3 1 noname -0.0430 11 C9 -4.5889 0.1889 1.7870 C.2 1 noname -0.0547 12 C10 -4.6169 1.5989 1.8531 C.2 1 noname -0.0631 13 C11 -8.2230 4.6921 -3.0890 C.3 1 noname 0.0335 14 C12 -8.4561 5.3612 -4.3380 C.2 1 noname 0.1348 15 O1 -8.4111 6.5783 -4.4109 O.2 1 noname -0.2559 16 O2 -8.7391 4.6662 -5.4230 O.3 1 noname -0.2189 17 H1 -5.3318 -1.0011 -2.1401 H 1 noname 0.1347 18 H2 -4.5928 2.8689 -2.1841 H 1 noname 0.0422 19 H3 -7.5879 2.4330 -1.6001 H 1 noname 0.0277 20 H4 -6.6719 3.8510 -1.0610 H 1 noname 0.0277 21 H5 -4.8019 -1.4920 0.5110 H 1 noname 0.0639 22 H6 -4.9059 3.3820 0.7450 H 1 noname 0.0626 23 H7 -6.1129 4.3791 -3.4400 H 1 noname 0.0272 24 H8 -7.1539 3.0320 -3.9541 H 1 noname 0.0272 25 H9 -4.3909 -0.3540 2.6281 H 1 noname 0.0623 26 H10 -4.4389 2.0680 2.7421 H 1 noname 0.0622 27 H11 -9.0991 4.0922 -2.8419 H 1 noname 0.0372 28 H12 -8.0670 5.4312 -2.3020 H 1 noname 0.0372 29 H13 -8.8832 5.2213 -6.2170 H 1 noname 0.2213 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 17 1 6 4 6 1 7 4 7 1 8 4 18 1 9 5 8 1 10 5 6 2 11 6 9 1 12 7 10 1 13 7 19 1 14 7 20 1 15 8 11 2 16 8 21 1 17 9 12 2 18 9 22 1 19 10 13 1 20 10 23 1 21 10 24 1 22 11 12 1 23 11 25 1 24 12 26 1 25 13 14 1 26 13 27 1 27 13 28 1 28 14 15 2 29 14 16 1 30 16 29 1 @SUBSTRUCTURE 1 noname 1