@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3868 29 31 1 SMALL USER_CHARGES @ATOM 1 O1 -1.2171 3.3932 0.0869 O.3 1 noname -0.2671 2 C1 -1.5781 2.1053 0.3129 C.2 1 noname 0.0309 3 C2 -0.7632 4.1623 1.2019 C.3 1 noname 0.0424 4 C3 -0.6472 1.0444 0.2680 C.2 1 noname -0.0186 5 C4 -2.9241 1.8114 0.6169 C.2 1 noname -0.0092 6 N1 0.6786 0.9934 0.0130 N.3 1 noname -0.0097 7 C5 -1.0563 -0.2564 0.5610 C.2 1 noname 0.0178 8 C6 -3.3282 0.4894 0.8930 C.2 1 noname -0.0315 9 C7 1.5285 2.0014 -0.3469 C.2 1 noname -0.0234 10 C8 1.0415 -0.2994 0.1730 C.2 1 noname -0.0442 11 N2 -0.0034 -1.0794 0.5010 N.2 1 noname -0.2402 12 C9 -2.3903 -0.5594 0.8720 C.2 1 noname -0.0159 13 C10 1.2155 2.8725 -1.4128 C.2 1 noname -0.0540 14 C11 2.7574 2.1765 0.3281 C.2 1 noname -0.0540 15 C12 2.0934 3.9065 -1.7787 C.2 1 noname -0.0617 16 C13 3.6384 3.2085 -0.0358 C.2 1 noname -0.0617 17 C14 3.3043 4.0765 -1.0887 C.2 1 noname -0.0844 18 H1 -0.4802 5.1553 0.8529 H 1 noname 0.0535 19 H2 -1.5582 4.2613 1.9429 H 1 noname 0.0535 20 H3 0.1066 3.6913 1.6629 H 1 noname 0.0535 21 H4 -3.6102 2.5654 0.6470 H 1 noname 0.0650 22 H5 -4.3042 0.2935 1.1170 H 1 noname 0.0624 23 H6 1.9904 -0.6553 0.0471 H 1 noname 0.1019 24 H7 -2.6723 -1.5173 1.0811 H 1 noname 0.0646 25 H8 0.3414 2.7555 -1.9267 H 1 noname 0.0642 26 H9 3.0094 1.5555 1.0991 H 1 noname 0.0642 27 H10 1.8514 4.5335 -2.5477 H 1 noname 0.0623 28 H11 4.5193 3.3295 0.4641 H 1 noname 0.0623 29 H12 3.9422 4.8275 -1.3537 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 18 1 6 3 19 1 7 3 20 1 8 4 6 1 9 4 7 1 10 5 8 2 11 5 21 1 12 6 9 1 13 6 10 1 14 7 11 1 15 7 12 2 16 8 12 1 17 8 22 1 18 9 13 2 19 9 14 1 20 10 11 2 21 10 23 1 22 12 24 1 23 13 15 1 24 13 25 1 25 14 16 2 26 14 26 1 27 15 17 2 28 15 27 1 29 16 17 1 30 16 28 1 31 17 29 1 @SUBSTRUCTURE 1 noname 1