@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444085 52 54 1 SMALL USER_CHARGES @ATOM 1 O1 10.4590 1.7080 -0.9886 O.3 1 noname -0.3930 2 C1 11.4700 0.8430 -0.4915 C.3 1 noname 0.0542 3 C2 11.3290 -0.5349 -1.1535 C.3 1 noname -0.0255 4 C3 11.3290 0.7171 1.0335 C.3 1 noname -0.0255 5 C4 12.3770 -1.5100 -0.5954 C.3 1 noname -0.0349 6 C5 12.3740 -0.2618 1.5896 C.3 1 noname -0.0349 7 C6 12.2239 -1.6459 0.9336 C.3 1 noname 0.0129 8 N1 13.2159 -2.5050 1.4837 N.3 1 noname -0.0977 9 C7 13.2539 -3.8500 1.3097 C.2 1 noname 0.0572 10 N2 12.2618 -4.3870 0.5577 N.2 1 noname -0.2437 11 C8 14.2569 -4.6820 1.8758 C.2 1 noname -0.0152 12 C9 12.1697 -5.7080 0.3018 C.2 1 noname 0.0849 13 C10 15.3399 -4.1899 2.6809 C.2 1 noname 0.0186 14 C11 14.1138 -6.0601 1.5839 C.2 1 noname 0.0279 15 N3 13.0997 -6.5310 0.8219 N.2 1 noname -0.2671 16 N4 11.1816 -6.2140 -0.4591 N.3 1 noname -0.0692 17 N5 15.4379 -2.8578 2.9450 N.2 1 noname -0.2427 18 C12 16.3489 -5.0149 3.2380 C.2 1 noname -0.0145 19 C13 10.1795 -5.4029 -1.0521 C.3 1 noname 0.0029 20 C14 16.4099 -2.2737 3.6881 C.2 1 noname 0.0003 21 C15 17.3759 -4.4548 4.0151 C.2 1 noname -0.0379 22 C16 9.2244 -6.2829 -1.8691 C.3 1 noname -0.0404 23 C17 17.4139 -3.0737 4.2472 C.2 1 noname -0.0291 24 C18 8.1313 -5.4248 -2.5241 C.3 1 noname -0.0549 25 C19 7.1772 -6.3018 -3.3441 C.3 1 noname -0.0653 26 H1 10.4870 2.6161 -0.6225 H 1 noname 0.2104 27 H2 12.4480 1.2631 -0.7325 H 1 noname 0.0600 28 H3 11.4699 -0.4339 -2.2305 H 1 noname 0.0293 29 H4 10.3298 -0.9299 -0.9624 H 1 noname 0.0293 30 H5 10.3289 0.3561 1.2776 H 1 noname 0.0293 31 H6 11.4759 1.6961 1.4916 H 1 noname 0.0293 32 H7 13.3760 -1.1419 -0.8304 H 1 noname 0.0283 33 H8 12.2369 -2.4790 -1.0724 H 1 noname 0.0283 34 H9 13.3740 0.1291 1.3957 H 1 noname 0.0283 35 H10 12.2339 -0.3558 2.6667 H 1 noname 0.0283 36 H11 11.2298 -2.0349 1.1687 H 1 noname 0.0468 37 H12 13.8919 -2.0959 2.0418 H 1 noname 0.1299 38 H13 14.7758 -6.7451 1.9419 H 1 noname 0.0848 39 H14 11.1625 -7.1710 -0.6111 H 1 noname 0.1312 40 H15 16.3559 -6.0230 3.0911 H 1 noname 0.0645 41 H16 10.6435 -4.6668 -1.7121 H 1 noname 0.0433 42 H17 9.6164 -4.8838 -0.2740 H 1 noname 0.0433 43 H18 16.4088 -1.2646 3.8372 H 1 noname 0.0839 44 H19 18.0979 -5.0559 4.4122 H 1 noname 0.0623 45 H20 9.7874 -6.8029 -2.6451 H 1 noname 0.0279 46 H21 8.7583 -7.0179 -1.2100 H 1 noname 0.0279 47 H22 18.1569 -2.6586 4.8103 H 1 noname 0.0638 48 H23 7.5642 -4.9058 -1.7510 H 1 noname 0.0264 49 H24 8.5943 -4.6887 -3.1831 H 1 noname 0.0264 50 H25 6.4090 -5.6758 -3.7981 H 1 noname 0.0230 51 H26 7.7311 -6.8158 -4.1301 H 1 noname 0.0230 52 H27 6.7031 -7.0378 -2.6940 H 1 noname 0.0230 @BOND 1 1 2 1 2 1 26 1 3 2 3 1 4 2 4 1 5 2 27 1 6 3 5 1 7 3 28 1 8 3 29 1 9 4 6 1 10 4 30 1 11 4 31 1 12 5 7 1 13 5 32 1 14 5 33 1 15 6 7 1 16 6 34 1 17 6 35 1 18 7 8 1 19 7 36 1 20 8 9 1 21 8 37 1 22 9 10 2 23 9 11 1 24 10 12 1 25 11 13 1 26 11 14 2 27 12 15 2 28 12 16 1 29 13 17 2 30 13 18 1 31 14 15 1 32 14 38 1 33 16 19 1 34 16 39 1 35 17 20 1 36 18 21 2 37 18 40 1 38 19 22 1 39 19 41 1 40 19 42 1 41 20 23 2 42 20 43 1 43 21 23 1 44 21 44 1 45 22 24 1 46 22 45 1 47 22 46 1 48 23 47 1 49 24 25 1 50 24 48 1 51 24 49 1 52 25 50 1 53 25 51 1 54 25 52 1 @SUBSTRUCTURE 1 noname 1