@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4118 39 42 1 SMALL USER_CHARGES @ATOM 1 S1 8.3188 -6.3253 -2.6172 S 1 noname -0.1098 2 O1 6.7629 -6.2442 -2.9321 O.2 1 noname -0.1914 3 O2 9.3387 -6.7142 -3.7750 O.2 1 noname -0.1914 4 N1 8.6398 -7.3152 -1.2782 N.3 1 noname -0.0103 5 C1 8.7298 -4.7313 -2.0601 C.2 1 noname 0.0213 6 C2 7.7438 -7.8481 -0.4142 C.2 1 noname -0.0517 7 C3 9.8737 -7.6971 -0.8792 C.2 1 noname -0.0517 8 C4 7.8358 -4.0903 -1.0352 C.2 1 noname 0.0142 9 C5 9.9306 -4.0763 -2.5910 C.2 1 noname 0.0142 10 C6 8.4227 -8.5970 0.5537 C.2 1 noname -0.0203 11 C7 6.3408 -7.7511 -0.3612 C.2 1 noname -0.0043 12 C8 9.7726 -8.5010 0.2587 C.2 1 noname -0.0203 13 C9 11.1385 -7.3991 -1.4191 C.2 1 noname -0.0043 14 C10 8.2207 -2.7603 -0.5831 C.2 1 noname -0.0354 15 C11 10.2396 -2.7404 -2.0790 C.2 1 noname -0.0354 16 C12 7.7467 -9.2689 1.5847 C.2 1 noname 0.0000 17 C13 5.6438 -8.4200 0.6647 C.2 1 noname 0.0427 18 C14 10.9065 -9.0399 0.8887 C.2 1 noname 0.0000 19 C15 12.2884 -7.9330 -0.8021 C.2 1 noname 0.0427 20 C16 9.3936 -2.0383 -1.0571 C.2 1 noname -0.0293 21 C17 6.3427 -9.1749 1.6308 C.2 1 noname 0.0317 22 O3 4.2948 -8.3409 0.7268 O.3 1 noname -0.2732 23 C18 12.1714 -8.7489 0.3438 C.2 1 noname 0.0317 24 O4 13.5123 -7.6630 -1.3100 O.3 1 noname -0.2732 25 O5 5.6617 -9.8118 2.6088 O.3 1 noname -0.2754 26 O6 13.2813 -9.2538 0.9248 O.3 1 noname -0.2754 27 H1 7.0058 -4.5622 -0.6772 H 1 noname 0.0639 28 H2 9.5146 -3.7623 -2.1070 H 1 noname 0.0639 29 H3 5.8248 -7.2061 -1.0481 H 1 noname 0.0671 30 H4 11.2275 -6.8071 -2.2440 H 1 noname 0.0671 31 H5 7.6297 -2.3043 0.1118 H 1 noname 0.0623 32 H6 11.0715 -2.2614 -2.4319 H 1 noname 0.0623 33 H7 8.2556 -9.8118 2.2837 H 1 noname 0.0658 34 H8 10.8185 -9.6258 1.7197 H 1 noname 0.0658 35 H9 9.6275 -1.1073 -0.7131 H 1 noname 0.0622 36 H10 3.8838 -7.8069 0.0139 H 1 noname 0.2183 37 H11 13.5063 -7.0980 -2.1109 H 1 noname 0.2183 38 H12 4.6897 -9.6888 2.5548 H 1 noname 0.2183 39 H13 14.1132 -9.0008 0.4699 H 1 noname 0.2183 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 2 10 6 11 1 11 7 12 2 12 7 13 1 13 8 14 1 14 8 27 1 15 9 15 2 16 9 28 1 17 10 16 1 18 10 12 1 19 11 17 2 20 11 29 1 21 12 18 1 22 13 19 2 23 13 30 1 24 14 20 2 25 14 31 1 26 15 20 1 27 15 32 1 28 16 21 2 29 16 33 1 30 17 22 1 31 17 21 1 32 18 23 2 33 18 34 1 34 19 24 1 35 19 23 1 36 20 35 1 37 21 25 1 38 22 36 1 39 23 26 1 40 24 37 1 41 25 38 1 42 26 39 1 @SUBSTRUCTURE 1 noname 1