@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50441542 30 32 1 SMALL USER_CHARGES @ATOM 1 O1 1.6828 -3.1902 0.6197 O.2 1 noname -0.2809 2 C1 2.7979 -2.6301 0.5238 C.2 1 noname 0.0650 3 N1 2.8448 -1.3370 0.0928 N.3 1 noname 0.0143 4 C2 3.9969 -3.3082 0.8508 C.2 1 noname 0.0734 5 C3 4.0158 -0.6519 -0.0421 C.2 1 noname -0.0797 6 N2 3.9878 -4.5932 1.2839 N.2 1 noname -0.1975 7 C4 5.2239 -2.6150 0.7169 C.2 1 noname 0.0866 8 C5 5.2319 -1.2719 0.2659 C.2 1 noname -0.0010 9 C6 5.1309 -5.2462 1.5949 C.2 1 noname 0.0649 10 C7 6.3989 -3.3170 1.0470 C.2 1 noname 0.0903 11 N3 6.3149 -4.6031 1.4730 N.2 1 noname -0.1810 12 O2 7.6110 -2.7029 0.9320 O.3 1 noname -0.2342 13 C8 8.8080 -3.3709 1.3381 C.3 1 noname 0.0660 14 C9 10.0320 -2.5218 0.9951 C.3 1 noname -0.0261 15 C10 8.9089 -3.5429 2.8602 C.3 1 noname -0.0261 16 C11 11.1281 -3.0748 1.9072 C.3 1 noname -0.0507 17 C12 10.4080 -3.5058 3.1923 C.3 1 noname -0.0507 18 H1 2.0117 -0.8919 -0.1261 H 1 noname 0.1368 19 H2 4.0048 0.3151 -0.3690 H 1 noname 0.0754 20 H3 6.1079 -0.7569 0.1639 H 1 noname 0.0641 21 H4 5.1019 -6.2132 1.9180 H 1 noname 0.1062 22 H5 8.9010 -4.3420 0.8461 H 1 noname 0.0609 23 H6 9.8390 -1.4757 1.2392 H 1 noname 0.0293 24 H7 10.3010 -2.6198 -0.0568 H 1 noname 0.0293 25 H8 8.4629 -4.4869 3.1743 H 1 noname 0.0293 26 H9 8.4059 -2.7118 3.3563 H 1 noname 0.0293 27 H10 11.5880 -3.9448 1.4362 H 1 noname 0.0267 28 H11 11.8861 -2.3177 2.1122 H 1 noname 0.0267 29 H12 10.7550 -4.4918 3.5024 H 1 noname 0.0267 30 H13 10.5930 -2.7827 3.9884 H 1 noname 0.0267 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 18 1 6 4 6 2 7 4 7 1 8 5 8 2 9 5 19 1 10 6 9 1 11 7 10 2 12 7 8 1 13 8 20 1 14 9 11 2 15 9 21 1 16 10 12 1 17 10 11 1 18 12 13 1 19 13 14 1 20 13 15 1 21 13 22 1 22 14 16 1 23 14 23 1 24 14 24 1 25 15 17 1 26 15 25 1 27 15 26 1 28 16 17 1 29 16 27 1 30 16 28 1 31 17 29 1 32 17 30 1 @SUBSTRUCTURE 1 noname 1