@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442330 39 42 1 SMALL USER_CHARGES @ATOM 1 O1 13.6460 -8.2601 -7.8196 O.3 1 noname -0.2764 2 C1 12.9929 -7.9751 -6.6535 C.2 1 noname 0.0090 3 C2 13.9069 -7.2681 -8.8155 C.3 1 noname 0.0423 4 C3 12.7729 -9.0371 -5.7615 C.2 1 noname -0.0224 5 C4 12.5379 -6.6891 -6.3025 C.2 1 noname -0.0224 6 C5 12.1089 -8.8240 -4.5425 C.2 1 noname -0.0240 7 C6 11.8748 -6.4770 -5.0824 C.2 1 noname -0.0240 8 C7 11.6398 -7.5380 -4.1754 C.2 1 noname -0.0417 9 C8 10.9638 -7.2870 -2.9434 C.2 1 noname 0.0177 10 N1 10.8057 -6.0019 -2.5293 N.2 1 noname -0.2317 11 C9 10.4308 -8.3019 -2.1173 C.2 1 noname -0.0050 12 C10 10.1847 -5.6379 -1.3823 C.2 1 noname 0.0224 13 C11 9.7697 -7.9849 -0.9123 C.2 1 noname -0.0099 14 C12 9.6406 -6.6298 -0.5223 C.2 1 noname 0.0137 15 C13 10.0657 -4.2858 -1.0183 C.2 1 noname -0.0039 16 C14 9.2277 -9.0878 -0.0902 C.3 1 noname 0.0690 17 C15 8.9986 -6.2298 0.6787 C.2 1 noname -0.0256 18 C16 9.4316 -3.9098 0.1627 C.2 1 noname -0.0816 19 C17 10.4866 -3.1178 -1.6412 C.2 1 noname -0.0271 20 O2 7.8107 -8.9978 -0.0152 O.3 1 noname -0.3915 21 C18 8.8895 -4.8687 1.0297 C.2 1 noname -0.0391 22 N2 9.4606 -2.5718 0.2617 N.3 1 noname -0.0760 23 C19 10.0916 -2.0688 -0.8152 C.2 1 noname -0.1091 24 H1 14.4318 -7.7351 -9.6485 H 1 noname 0.0535 25 H2 12.9709 -6.8450 -9.1815 H 1 noname 0.0535 26 H3 14.5338 -6.4750 -8.4045 H 1 noname 0.0535 27 H4 13.1009 -9.9730 -5.9995 H 1 noname 0.0650 28 H5 12.6858 -5.9010 -6.9324 H 1 noname 0.0650 29 H6 11.9818 -9.6230 -3.9214 H 1 noname 0.0630 30 H7 11.5568 -5.5310 -4.8634 H 1 noname 0.0630 31 H8 10.5067 -9.2819 -2.3893 H 1 noname 0.0649 32 H9 9.4817 -10.0608 -0.5162 H 1 noname 0.0615 33 H10 9.6477 -9.0368 0.9147 H 1 noname 0.0615 34 H11 8.6026 -6.9277 1.3097 H 1 noname 0.0630 35 H12 10.9855 -3.0428 -2.5272 H 1 noname 0.0643 36 H13 7.3876 -9.6998 0.5218 H 1 noname 0.2105 37 H14 8.4265 -4.5887 1.8947 H 1 noname 0.0642 38 H15 9.0875 -2.0527 0.9908 H 1 noname 0.1522 39 H16 10.2545 -1.0777 -0.9961 H 1 noname 0.0789 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 24 1 6 3 25 1 7 3 26 1 8 4 6 1 9 4 27 1 10 5 7 2 11 5 28 1 12 6 8 2 13 6 29 1 14 7 8 1 15 7 30 1 16 8 9 1 17 9 10 2 18 9 11 1 19 10 12 1 20 11 13 2 21 11 31 1 22 12 14 1 23 12 15 2 24 13 16 1 25 13 14 1 26 14 17 2 27 15 18 1 28 15 19 1 29 16 20 1 30 16 32 1 31 16 33 1 32 17 21 1 33 17 34 1 34 18 22 1 35 18 21 2 36 19 23 2 37 19 35 1 38 20 36 1 39 21 37 1 40 22 23 1 41 22 38 1 42 23 39 1 @SUBSTRUCTURE 1 noname 1