@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4085 43 46 1 SMALL USER_CHARGES @ATOM 1 O1 6.6902 -1.6479 -5.7325 O.2 1 noname -0.1448 2 N1 5.8412 -1.7538 -4.8875 N.2 1 noname -0.0156 3 O2 4.7091 -1.5318 -5.2384 O.3 1 noname -0.1448 4 C1 6.1431 -2.1078 -3.6004 C.2 1 noname 0.0350 5 C2 7.4681 -2.4187 -3.2244 C.2 1 noname 0.0285 6 C3 5.1391 -2.1688 -2.6084 C.2 1 noname 0.0285 7 C4 7.7790 -2.7837 -1.9033 C.2 1 noname -0.0248 8 C5 5.4480 -2.5327 -1.2873 C.2 1 noname -0.0248 9 C6 6.7700 -2.8537 -0.9233 C.2 1 noname -0.0143 10 C7 7.1089 -3.2306 0.4687 C.3 1 noname 0.0363 11 N2 7.7439 -4.5326 0.5637 N.3 1 noname -0.1270 12 C8 9.1088 -4.5725 0.7658 C.2 1 noname 0.0917 13 C9 7.0158 -5.7175 0.4598 C.2 1 noname -0.0092 14 O3 9.7558 -3.5015 0.8528 O.2 1 noname -0.2751 15 C10 9.8108 -5.7995 0.8578 C.2 1 noname -0.0022 16 C11 7.6718 -6.9835 0.5398 C.2 1 noname -0.0173 17 C12 5.6108 -5.6985 0.2808 C.2 1 noname 0.0067 18 C13 9.0937 -7.0205 0.7419 C.2 1 noname 0.0049 19 C14 11.2107 -5.8115 1.0579 C.2 1 noname 0.0284 20 C15 6.8947 -8.1644 0.4209 C.2 1 noname -0.0007 21 C16 4.8597 -6.8755 0.1668 C.2 1 noname 0.0331 22 C17 9.8287 -8.2304 0.8349 C.2 1 noname 0.0043 23 C18 11.9107 -7.0214 1.1469 C.2 1 noname 0.0380 24 C19 5.5067 -8.1164 0.2349 C.2 1 noname 0.0273 25 O4 3.5207 -6.7804 -0.0050 O.3 1 noname -0.2749 26 C20 11.2186 -8.2344 1.0350 C.2 1 noname 0.0469 27 O5 13.2476 -7.0184 1.3390 O.3 1 noname -0.2748 28 O6 4.8236 -9.2804 0.1290 O.3 1 noname -0.2761 29 O7 11.8936 -9.4043 1.1190 O.3 1 noname -0.2731 30 H1 8.2170 -2.3797 -3.9164 H 1 noname 0.0647 31 H2 4.1720 -1.9447 -2.8483 H 1 noname 0.0647 32 H3 8.7460 -2.9996 -1.6583 H 1 noname 0.0626 33 H4 4.7029 -2.5647 -0.5893 H 1 noname 0.0626 34 H5 7.7539 -2.4386 0.8547 H 1 noname 0.0490 35 H6 6.2229 -3.2096 1.1067 H 1 noname 0.0490 36 H7 5.1067 -4.8164 0.2329 H 1 noname 0.0668 37 H8 11.7297 -4.9354 1.1409 H 1 noname 0.0659 38 H9 7.3257 -9.0854 0.4689 H 1 noname 0.0658 39 H10 9.3666 -9.1344 0.7600 H 1 noname 0.0657 40 H11 3.0446 -7.6314 -0.0760 H 1 noname 0.2183 41 H12 13.6406 -7.9164 1.3870 H 1 noname 0.2183 42 H13 3.8586 -9.1903 -0.0019 H 1 noname 0.2183 43 H14 11.3375 -10.2063 1.0270 H 1 noname 0.2183 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 2 5 4 6 1 6 5 7 1 7 5 30 1 8 6 8 2 9 6 31 1 10 7 9 2 11 7 32 1 12 8 9 1 13 8 33 1 14 9 10 1 15 10 11 1 16 10 34 1 17 10 35 1 18 11 12 1 19 11 13 1 20 12 14 2 21 12 15 1 22 13 16 2 23 13 17 1 24 15 18 2 25 15 19 1 26 16 20 1 27 16 18 1 28 17 21 2 29 17 36 1 30 18 22 1 31 19 23 2 32 19 37 1 33 20 24 2 34 20 38 1 35 21 25 1 36 21 24 1 37 22 26 2 38 22 39 1 39 23 27 1 40 23 26 1 41 24 28 1 42 25 40 1 43 26 29 1 44 27 41 1 45 28 42 1 46 29 43 1 @SUBSTRUCTURE 1 noname 1