@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4084 41 44 1 SMALL USER_CHARGES @ATOM 1 O1 9.5704 -3.4169 0.7878 O.2 1 noname -0.2720 2 C1 8.9644 -4.5138 0.7508 C.2 1 noname 0.1048 3 N1 7.5914 -4.5098 0.5998 N.3 1 noname -0.1253 4 C2 9.7063 -5.7217 0.8428 C.2 1 noname 0.0339 5 C3 6.8874 -5.7107 0.5509 C.2 1 noname -0.0094 6 C4 6.9194 -3.2248 0.4969 C.3 1 noname 0.0363 7 C5 11.1172 -5.7157 0.9929 C.2 1 noname 0.0678 8 C6 9.0043 -6.9576 0.7779 C.2 1 noname 0.0009 9 C7 7.5753 -6.9586 0.6319 C.2 1 noname -0.0173 10 C8 5.4764 -5.7256 0.4299 C.2 1 noname 0.0068 11 C9 6.5244 -2.8908 -0.8899 C.2 1 noname -0.0483 12 O2 11.8361 -4.5707 1.0619 O.3 1 noname -0.2672 13 C10 11.8331 -6.9196 1.0789 C.2 1 noname 0.0359 14 C11 9.7602 -8.1565 0.8660 C.2 1 noname -0.0371 15 C12 6.8193 -8.1585 0.5690 C.2 1 noname -0.0009 16 C13 4.7474 -6.9205 0.3720 C.2 1 noname 0.0330 17 C14 5.1784 -2.6187 -1.2148 C.2 1 noname -0.0529 18 C15 7.5003 -2.8128 -1.9058 C.2 1 noname -0.0529 19 O3 13.1780 -6.9016 1.2259 O.3 1 noname -0.2750 20 C16 11.1531 -8.1405 1.0140 C.2 1 noname -0.0008 21 C17 5.4244 -8.1454 0.4390 C.2 1 noname 0.0273 22 O4 3.4004 -6.8575 0.2540 O.3 1 noname -0.2749 23 C18 4.8134 -2.2917 -2.5327 C.2 1 noname -0.0594 24 C19 7.1372 -2.4847 -3.2227 C.2 1 noname -0.0594 25 O5 4.7624 -9.3243 0.3870 O.3 1 noname -0.2761 26 C20 5.7933 -2.2256 -3.5366 C.2 1 noname -0.0613 27 H1 6.0564 -3.2098 1.1659 H 1 noname 0.0490 28 H2 7.5563 -2.4068 0.8419 H 1 noname 0.0490 29 H3 4.9504 -4.8566 0.3850 H 1 noname 0.0668 30 H4 12.8011 -4.7137 1.1649 H 1 noname 0.2183 31 H5 9.3112 -9.0694 0.8240 H 1 noname 0.0630 32 H6 7.2702 -9.0694 0.6180 H 1 noname 0.0658 33 H7 4.4604 -2.6587 -0.4918 H 1 noname 0.0626 34 H8 8.4802 -2.9937 -1.6868 H 1 noname 0.0626 35 H9 13.5949 -7.7865 1.2840 H 1 noname 0.2183 36 H10 11.6691 -9.0184 1.0750 H 1 noname 0.0651 37 H11 2.9404 -7.7194 0.2181 H 1 noname 0.2183 38 H12 3.8364 -2.0997 -2.7586 H 1 noname 0.0622 39 H13 7.8502 -2.4327 -3.9506 H 1 noname 0.0622 40 H14 3.7914 -9.2573 0.2991 H 1 noname 0.2183 41 H15 5.5282 -1.9876 -4.4925 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 1 11 6 27 1 12 6 28 1 13 7 12 1 14 7 13 1 15 8 14 2 16 8 9 1 17 9 15 1 18 10 16 2 19 10 29 1 20 11 17 2 21 11 18 1 22 12 30 1 23 13 19 1 24 13 20 2 25 14 20 1 26 14 31 1 27 15 21 2 28 15 32 1 29 16 22 1 30 16 21 1 31 17 23 1 32 17 33 1 33 18 24 2 34 18 34 1 35 19 35 1 36 20 36 1 37 21 25 1 38 22 37 1 39 23 26 2 40 23 38 1 41 24 26 1 42 24 39 1 43 25 40 1 44 26 41 1 @SUBSTRUCTURE 1 noname 1