@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3187 68 71 1 SMALL USER_CHARGES @ATOM 1 S1 8.6910 2.7435 6.3801 S 1 noname -0.1175 2 O1 8.9659 2.5646 7.9372 O.2 1 noname -0.1983 3 O2 8.0209 4.0236 5.7161 O.2 1 noname -0.1983 4 N1 10.1829 2.7056 5.6061 N.3 1 noname 0.0026 5 C1 7.8529 1.3606 5.7462 C.2 1 noname 0.0191 6 C2 11.3419 2.1716 6.2262 C.3 1 noname 0.0528 7 C3 7.5008 0.2896 6.5892 C.2 1 noname 0.0118 8 C4 7.5399 1.2966 4.3752 C.2 1 noname 0.0118 9 C5 11.1518 0.6757 6.5303 C.3 1 noname 0.0737 10 C6 12.5678 2.3586 5.3053 C.3 1 noname -0.0088 11 C7 6.8438 -0.8372 6.0653 C.2 1 noname -0.0364 12 C8 6.8798 0.1716 3.8512 C.2 1 noname -0.0364 13 O3 10.7737 -0.0172 5.3383 O.3 1 noname -0.2059 14 C9 12.8197 3.7747 4.9673 C.2 1 noname -0.0661 15 C10 6.5337 -0.8952 4.6963 C.2 1 noname -0.0308 16 C11 10.4847 -1.3202 5.3773 C.2 1 noname 0.0943 17 C12 12.7037 4.2267 3.6364 C.2 1 noname -0.0476 18 C13 13.1777 4.6927 5.9754 C.2 1 noname -0.0476 19 O4 10.6077 -1.9281 6.4324 O.2 1 noname -0.2574 20 C14 10.0196 -1.9581 4.2384 C.2 1 noname 0.0281 21 C15 12.9346 5.5768 3.3204 C.2 1 noname -0.0312 22 C16 13.4106 6.0428 5.6594 C.2 1 noname -0.0312 23 C17 9.5746 -3.2961 4.2805 C.2 1 noname 0.0192 24 C18 9.9646 -1.2781 3.0045 C.2 1 noname 0.0192 25 C19 13.2876 6.4858 4.3314 C.2 1 noname -0.0019 26 C20 9.0845 -3.9350 3.1285 C.2 1 noname 0.0604 27 C21 9.4726 -1.9090 1.8495 C.2 1 noname 0.0604 28 O5 13.5086 7.7819 4.0205 O.3 1 noname -0.2861 29 O6 8.6855 -5.2240 3.2346 O.3 1 noname -0.2755 30 C22 9.0215 -3.2470 1.8956 C.2 1 noname 0.0529 31 O7 9.4285 -1.1999 0.6975 O.3 1 noname -0.2755 32 C23 8.5445 -3.8610 0.7456 C.2 1 noname 0.1031 33 O8 9.2064 -3.7969 -0.2813 O.2 1 noname -0.2873 34 C24 7.3484 -4.5609 0.6996 C.2 1 noname 0.0562 35 C25 7.3954 -5.9599 0.5027 C.2 1 noname 0.0517 36 C26 6.0893 -3.9218 0.8637 C.2 1 noname 0.0411 37 O9 8.5793 -6.5978 0.3407 O.3 1 noname -0.2772 38 C27 6.2153 -6.7208 0.4927 C.2 1 noname 0.0017 39 C28 5.9673 -2.5558 1.0097 C.2 1 noname 0.0947 40 C29 4.9133 -4.7038 0.8597 C.2 1 noname -0.0086 41 C30 4.9742 -6.0938 0.6778 C.2 1 noname -0.0188 42 O10 5.2103 -2.0697 1.8358 O.2 1 noname -0.2580 43 O11 6.6323 -1.7288 0.2258 O.3 1 noname -0.2180 44 H1 10.2549 3.0916 4.7212 H 1 noname 0.1446 45 H2 11.5128 2.6947 7.1682 H 1 noname 0.0506 46 H3 7.7288 0.3277 7.5833 H 1 noname 0.0639 47 H4 7.7968 2.0687 3.7592 H 1 noname 0.0639 48 H5 12.0847 0.2617 6.9163 H 1 noname 0.0590 49 H6 10.3767 0.5557 7.2883 H 1 noname 0.0590 50 H7 13.4498 1.9567 5.8063 H 1 noname 0.0333 51 H8 12.4058 1.7767 4.3953 H 1 noname 0.0333 52 H9 6.5947 -1.6132 6.6793 H 1 noname 0.0623 53 H10 6.6567 0.1277 2.8563 H 1 noname 0.0623 54 H11 6.0587 -1.7142 4.3153 H 1 noname 0.0622 55 H12 12.4466 3.5738 2.8954 H 1 noname 0.0626 56 H13 13.2686 4.3808 6.9424 H 1 noname 0.0626 57 H14 12.8456 5.8958 2.3555 H 1 noname 0.0650 58 H15 13.6676 6.6999 6.3965 H 1 noname 0.0650 59 H16 9.6035 -3.8140 5.1605 H 1 noname 0.0658 60 H17 10.2776 -0.3080 2.9415 H 1 noname 0.0658 61 H18 13.7485 8.3500 4.7825 H 1 noname 0.2181 62 H19 8.7824 -5.6140 4.1286 H 1 noname 0.2182 63 H20 9.7795 -0.2879 0.7616 H 1 noname 0.2182 64 H21 8.5093 -7.5668 0.2158 H 1 noname 0.2182 65 H22 6.2573 -7.7307 0.3578 H 1 noname 0.0650 66 H23 4.0012 -4.2597 0.9818 H 1 noname 0.0631 67 H24 4.1172 -6.6467 0.6748 H 1 noname 0.0623 68 H25 6.4672 -0.7837 0.4179 H 1 noname 0.2216 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 44 1 7 5 7 2 8 5 8 1 9 6 9 1 10 6 10 1 11 6 45 1 12 7 11 1 13 7 46 1 14 8 12 2 15 8 47 1 16 9 13 1 17 9 48 1 18 9 49 1 19 10 14 1 20 10 50 1 21 10 51 1 22 11 15 2 23 11 52 1 24 12 15 1 25 12 53 1 26 13 16 1 27 14 17 2 28 14 18 1 29 15 54 1 30 16 19 2 31 16 20 1 32 17 21 1 33 17 55 1 34 18 22 2 35 18 56 1 36 20 23 2 37 20 24 1 38 21 25 2 39 21 57 1 40 22 25 1 41 22 58 1 42 23 26 1 43 23 59 1 44 24 27 2 45 24 60 1 46 25 28 1 47 26 29 1 48 26 30 2 49 27 31 1 50 27 30 1 51 28 61 1 52 29 62 1 53 30 32 1 54 31 63 1 55 32 33 2 56 32 34 1 57 34 35 2 58 34 36 1 59 35 37 1 60 35 38 1 61 36 39 1 62 36 40 2 63 37 64 1 64 38 41 2 65 38 65 1 66 39 42 2 67 39 43 1 68 40 41 1 69 40 66 1 70 41 67 1 71 43 68 1 @SUBSTRUCTURE 1 noname 1