@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50441795 37 40 1 SMALL USER_CHARGES @ATOM 1 O1 8.4335 -15.1452 3.3323 O.2 1 noname -0.2934 2 C1 8.9014 -14.2422 2.6033 C.2 1 noname 0.0773 3 C2 10.2354 -13.9941 2.3084 C.2 1 noname 0.0162 4 C3 8.1933 -13.2581 1.9043 C.2 1 noname -0.0011 5 C4 10.3774 -12.9161 1.4704 C.2 1 noname -0.0595 6 C5 11.4934 -14.4891 2.5884 C.2 1 noname 0.0202 7 C6 9.0883 -12.4310 1.2004 C.2 1 noname 0.0074 8 C7 6.8053 -13.0420 1.8474 C.2 1 noname -0.0132 9 N1 11.6904 -12.6990 1.1984 N.3 1 noname -0.0134 10 C8 11.9164 -15.5681 3.3815 C.2 1 noname 0.0196 11 C9 12.3844 -13.6610 1.8824 C.2 1 noname -0.0325 12 C10 8.6022 -11.3639 0.4214 C.2 1 noname -0.0312 13 C11 6.3202 -11.9750 1.0674 C.2 1 noname -0.0479 14 C12 12.2433 -11.6710 0.3614 C.3 1 noname -0.0457 15 O2 11.0343 -16.3451 4.0466 O.3 1 noname -0.2818 16 C13 13.2984 -15.8190 3.4645 C.2 1 noname -0.0058 17 C14 13.7704 -13.9270 1.9775 C.2 1 noname 0.0109 18 C15 7.2122 -11.1429 0.3605 C.2 1 noname -0.0365 19 C16 11.8032 -11.8249 -1.1044 C.3 1 noname -0.0464 20 C17 11.9703 -10.2639 0.9215 C.3 1 noname -0.0464 21 C18 14.2143 -15.0060 2.7695 C.2 1 noname -0.0030 22 O3 14.7004 -13.1859 1.3375 O.3 1 noname -0.2788 23 H1 6.1612 -13.6450 2.3604 H 1 noname 0.0630 24 H2 9.2302 -10.7529 -0.0955 H 1 noname 0.0629 25 H3 5.3161 -11.8019 1.0135 H 1 noname 0.0622 26 H4 13.3253 -11.7499 0.3335 H 1 noname 0.0503 27 H5 11.4373 -17.0700 4.5676 H 1 noname 0.2182 28 H6 13.6403 -16.5950 4.0326 H 1 noname 0.0651 29 H7 6.8481 -10.3728 -0.2014 H 1 noname 0.0622 30 H8 12.2482 -11.0308 -1.7044 H 1 noname 0.0249 31 H9 12.1502 -12.7879 -1.4804 H 1 noname 0.0249 32 H10 10.7232 -11.7819 -1.2034 H 1 noname 0.0249 33 H11 12.4062 -9.5168 0.2576 H 1 noname 0.0249 34 H12 10.9062 -10.0728 1.0195 H 1 noname 0.0249 35 H13 12.4332 -10.1758 1.9046 H 1 noname 0.0249 36 H14 15.2133 -15.2029 2.8426 H 1 noname 0.0651 37 H15 15.6253 -13.4729 1.4845 H 1 noname 0.2182 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 5 7 1 10 6 10 2 11 6 11 1 12 7 12 1 13 8 13 2 14 8 23 1 15 9 14 1 16 9 11 1 17 10 15 1 18 10 16 1 19 11 17 2 20 12 18 2 21 12 24 1 22 13 18 1 23 13 25 1 24 14 19 1 25 14 20 1 26 14 26 1 27 15 27 1 28 16 21 2 29 16 28 1 30 17 22 1 31 17 21 1 32 18 29 1 33 19 30 1 34 19 31 1 35 19 32 1 36 20 33 1 37 20 34 1 38 20 35 1 39 21 36 1 40 22 37 1 @SUBSTRUCTURE 1 noname 1