@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442335 44 47 1 SMALL USER_CHARGES @ATOM 1 O1 8.5947 -9.0346 0.7871 O.2 1 noname -0.2572 2 C1 9.2397 -9.0806 -0.2838 C.2 1 noname 0.0938 3 O2 9.4467 -10.3176 -0.8288 O.3 1 noname -0.2070 4 C2 9.7537 -7.9165 -0.9328 C.2 1 noname 0.0251 5 C3 8.9416 -11.4887 -0.1837 C.3 1 noname 0.0539 6 C4 9.6067 -6.5754 -0.4617 C.2 1 noname 0.0445 7 C5 10.4657 -8.1345 -2.1388 C.2 1 noname 0.0359 8 C6 9.3256 -12.7167 -1.0137 C.3 1 noname -0.0409 9 C7 10.1997 -5.5363 -1.2387 C.2 1 noname 0.0319 10 C8 8.9166 -6.1953 0.7263 C.2 1 noname -0.0139 11 C9 11.0267 -7.0724 -2.8779 C.2 1 noname 0.0313 12 N1 10.8637 -5.8233 -2.3797 N.2 1 noname -0.2092 13 C10 10.0917 -4.1992 -0.8196 C.2 1 noname -0.0006 14 C11 8.8136 -4.8502 1.1344 C.2 1 noname -0.0352 15 C12 11.7477 -7.2393 -4.0989 C.2 1 noname -0.0416 16 C13 9.4116 -3.8631 0.3444 C.2 1 noname -0.0781 17 C14 10.5616 -3.0131 -1.3696 C.2 1 noname -0.0268 18 C15 12.5277 -6.1752 -4.6099 C.2 1 noname -0.0234 19 C16 11.7117 -8.4403 -4.8489 C.2 1 noname -0.0234 20 N2 9.4585 -2.5320 0.5064 N.3 1 noname -0.0753 21 C17 10.1496 -1.9940 -0.5155 C.2 1 noname -0.1090 22 C18 13.2467 -6.3062 -5.8099 C.2 1 noname -0.0223 23 C19 12.4287 -8.5723 -6.0499 C.2 1 noname -0.0223 24 C20 13.2056 -7.5042 -6.5409 C.2 1 noname 0.0095 25 O3 13.9306 -7.5582 -7.6969 O.3 1 noname -0.2764 26 C21 13.9536 -8.7162 -8.5360 C.3 1 noname 0.0423 27 H1 9.3736 -11.5826 0.8153 H 1 noname 0.0570 28 H2 7.8545 -11.4346 -0.1057 H 1 noname 0.0570 29 H3 10.5867 -9.0885 -2.4808 H 1 noname 0.0654 30 H4 8.9425 -13.6167 -0.5327 H 1 noname 0.0254 31 H5 8.8985 -12.6307 -2.0127 H 1 noname 0.0254 32 H6 10.4116 -12.7807 -1.0887 H 1 noname 0.0254 33 H7 8.4706 -6.8853 1.3224 H 1 noname 0.0630 34 H8 8.3135 -4.6021 1.9895 H 1 noname 0.0642 35 H9 11.1026 -2.9100 -2.2286 H 1 noname 0.0643 36 H10 12.5847 -5.2881 -4.1068 H 1 noname 0.0630 37 H11 11.1536 -9.2354 -4.5378 H 1 noname 0.0630 38 H12 9.0605 -2.0389 1.2405 H 1 noname 0.1522 39 H13 10.3405 -0.9999 -0.6435 H 1 noname 0.0789 40 H14 13.8047 -5.5221 -6.1519 H 1 noname 0.0650 41 H15 12.3787 -9.4503 -6.5659 H 1 noname 0.0650 42 H16 14.6006 -8.5181 -9.3910 H 1 noname 0.0535 43 H17 14.3465 -9.5732 -7.9879 H 1 noname 0.0535 44 H18 12.9485 -8.9402 -8.8989 H 1 noname 0.0535 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 2 7 5 8 1 8 5 27 1 9 5 28 1 10 6 9 1 11 6 10 2 12 7 11 1 13 7 29 1 14 8 30 1 15 8 31 1 16 8 32 1 17 9 12 1 18 9 13 2 19 10 14 1 20 10 33 1 21 11 15 1 22 11 12 2 23 13 16 1 24 13 17 1 25 14 16 2 26 14 34 1 27 15 18 2 28 15 19 1 29 16 20 1 30 17 21 2 31 17 35 1 32 18 22 1 33 18 36 1 34 19 23 2 35 19 37 1 36 20 21 1 37 20 38 1 38 21 39 1 39 22 24 2 40 22 40 1 41 23 24 1 42 23 41 1 43 24 25 1 44 25 26 1 45 26 42 1 46 26 43 1 47 26 44 1 @SUBSTRUCTURE 1 noname 1