@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4108 48 52 1 SMALL USER_CHARGES @ATOM 1 O1 8.5649 -4.4508 0.5229 O.2 1 noname -0.2710 2 C1 9.5998 -5.0488 0.1539 C.2 1 noname 0.0839 3 N1 9.6868 -6.4327 0.1599 N.3 1 noname -0.1849 4 C2 10.6148 -4.1687 -0.2639 C.2 1 noname -0.0080 5 C3 8.6457 -7.3137 0.3120 C.2 1 noname 0.0189 6 C4 10.8268 -7.1827 0.0310 C.2 1 noname -0.0198 7 C5 10.9567 -4.0797 -1.6269 C.2 1 noname -0.0058 8 C6 11.2817 -3.3477 0.6660 C.2 1 noname -0.0058 9 C7 7.2427 -7.1456 0.4500 C.2 1 noname 0.0476 10 C8 9.1427 -8.6236 0.2790 C.2 1 noname -0.0131 11 C9 10.5087 -8.5416 0.0970 C.2 1 noname -0.0130 12 C10 12.1897 -6.8286 -0.1059 C.2 1 noname 0.0094 13 C11 11.9647 -3.1976 -2.0479 C.2 1 noname -0.0317 14 C12 12.2887 -2.4677 0.2380 C.2 1 noname -0.0317 15 O2 6.6256 -5.9466 0.4371 O.3 1 noname -0.2681 16 C13 6.4066 -8.2756 0.5831 C.2 1 noname 0.0443 17 C14 8.3286 -9.7606 0.4081 C.2 1 noname -0.0379 18 C15 11.4717 -9.5606 -0.0028 C.2 1 noname 0.0010 19 C16 13.1747 -7.8295 -0.2099 C.2 1 noname 0.0360 20 C17 12.6546 -2.3736 -1.1258 C.2 1 noname -0.0175 21 O3 5.0695 -8.1105 0.7171 O.3 1 noname -0.2730 22 C18 6.9466 -9.5745 0.5671 C.2 1 noname -0.0136 23 C19 12.8186 -9.1905 -0.1638 C.2 1 noname 0.0318 24 O4 14.4727 -7.4785 -0.3488 O.3 1 noname -0.2744 25 C20 13.6806 -1.4785 -1.5578 C.2 1 noname -0.0407 26 O5 13.7756 -10.1415 -0.2657 O.3 1 noname -0.2752 27 C21 14.8076 -1.2075 -0.7427 C.2 1 noname -0.0462 28 C22 13.6076 -0.8295 -2.8147 C.2 1 noname -0.0462 29 C23 15.8175 -0.3275 -1.1647 C.2 1 noname -0.0574 30 C24 14.6165 0.0515 -3.2397 C.2 1 noname -0.0574 31 C25 15.7224 0.3035 -2.4147 C.2 1 noname -0.0592 32 H1 10.4797 -4.6616 -2.3189 H 1 noname 0.0631 33 H2 11.0377 -3.3876 1.6571 H 1 noname 0.0631 34 H3 12.4897 -5.8575 -0.1219 H 1 noname 0.0671 35 H4 12.1996 -3.1716 -3.0418 H 1 noname 0.0629 36 H5 12.7467 -1.8816 0.9381 H 1 noname 0.0629 37 H6 5.6526 -5.9975 0.5461 H 1 noname 0.2183 38 H7 8.7256 -10.7016 0.3851 H 1 noname 0.0630 39 H8 11.2036 -10.5445 0.0431 H 1 noname 0.0658 40 H9 4.5615 -8.9455 0.7962 H 1 noname 0.2183 41 H10 6.3325 -10.3845 0.6621 H 1 noname 0.0651 42 H11 15.0816 -8.2444 -0.4098 H 1 noname 0.2183 43 H12 13.4426 -11.0615 -0.2257 H 1 noname 0.2183 44 H13 14.9095 -1.6614 0.1672 H 1 noname 0.0629 45 H14 12.8085 -0.9835 -3.4317 H 1 noname 0.0629 46 H15 16.6225 -0.1484 -0.5637 H 1 noname 0.0622 47 H16 14.5435 0.5105 -4.1487 H 1 noname 0.0622 48 H17 16.4554 0.9435 -2.7216 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 2 9 5 10 1 10 6 11 2 11 6 12 1 12 7 13 1 13 7 32 1 14 8 14 2 15 8 33 1 16 9 15 1 17 9 16 1 18 10 17 2 19 10 11 1 20 11 18 1 21 12 19 2 22 12 34 1 23 13 20 2 24 13 35 1 25 14 20 1 26 14 36 1 27 15 37 1 28 16 21 1 29 16 22 2 30 17 22 1 31 17 38 1 32 18 23 2 33 18 39 1 34 19 24 1 35 19 23 1 36 20 25 1 37 21 40 1 38 22 41 1 39 23 26 1 40 24 42 1 41 25 27 2 42 25 28 1 43 26 43 1 44 27 29 1 45 27 44 1 46 28 30 2 47 28 45 1 48 29 31 2 49 29 46 1 50 30 31 1 51 30 47 1 52 31 48 1 @SUBSTRUCTURE 1 noname 1