@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444529 45 47 1 SMALL USER_CHARGES @ATOM 1 O1 12.0002 -5.1181 1.3861 O.3 1 noname -0.1753 2 C1 10.7411 -4.6560 1.1101 C.2 1 noname 0.0532 3 C2 12.2231 -6.3080 2.0231 C.2 1 noname 0.0092 4 N1 9.6341 -5.2840 1.5852 N.2 1 noname -0.1912 5 C3 10.5741 -3.4950 0.3322 C.2 1 noname 0.0233 6 C4 13.0931 -6.3240 3.1261 C.2 1 noname -0.0118 7 C5 11.6231 -7.5140 1.6062 C.2 1 noname -0.0118 8 C6 8.3601 -4.8770 1.3492 C.2 1 noname 0.0321 9 N2 11.6381 -2.8330 -0.1526 N.3 1 noname -0.1356 10 C7 9.2721 -3.0340 0.0702 C.2 1 noname -0.0273 11 C8 13.3320 -7.5179 3.8272 C.2 1 noname -0.0240 12 C9 11.8540 -8.7059 2.3112 C.2 1 noname -0.0240 13 O2 7.2821 -5.5529 1.8493 O.3 1 noname -0.1812 14 C10 8.1580 -3.7219 0.5773 C.2 1 noname -0.0024 15 C11 12.7060 -8.7229 3.4372 C.2 1 noname -0.0300 16 C12 7.4310 -6.7639 2.4653 C.2 1 noname 0.0091 17 C13 12.9210 -9.9178 4.1583 C.2 1 noname -0.0786 18 C14 7.0209 -6.9018 3.8013 C.2 1 noname -0.0122 19 C15 7.9890 -7.8718 1.7983 C.2 1 noname -0.0122 20 N3 14.0399 -10.1318 4.7983 N.2 1 noname -0.2748 21 N4 11.9809 -10.8748 4.2213 N.3 1 noname -0.1375 22 C16 7.2039 -8.1208 4.4784 C.2 1 noname -0.0241 23 C17 8.1729 -9.0898 2.4744 C.2 1 noname -0.0241 24 C18 7.7928 -9.2287 3.8284 C.2 1 noname -0.0304 25 C19 8.0058 -10.4457 4.5175 C.2 1 noname -0.0787 26 N5 8.9118 -11.3016 4.1245 N.2 1 noname -0.2748 27 N6 7.2888 -10.7726 5.6055 N.3 1 noname -0.1375 28 H1 13.5430 -5.4589 3.4302 H 1 noname 0.0650 29 H2 11.0030 -7.5210 0.7962 H 1 noname 0.0650 30 H3 12.5330 -3.1579 0.0363 H 1 noname 0.1244 31 H4 11.5150 -2.0320 -0.6836 H 1 noname 0.1244 32 H5 9.1320 -2.1929 -0.4896 H 1 noname 0.0642 33 H6 13.9590 -7.4999 4.6342 H 1 noname 0.0631 34 H7 11.3950 -9.5619 1.9963 H 1 noname 0.0631 35 H8 7.2130 -3.3869 0.3884 H 1 noname 0.0668 36 H9 6.6069 -6.1078 4.2904 H 1 noname 0.0650 37 H10 8.2789 -7.7868 0.8244 H 1 noname 0.0650 38 H11 14.1669 -10.9257 5.2753 H 1 noname 0.1888 39 H12 12.1469 -11.6867 4.7243 H 1 noname 0.1257 40 H13 11.1259 -10.7497 3.7773 H 1 noname 0.1257 41 H14 6.9149 -8.1867 5.4554 H 1 noname 0.0631 42 H15 8.5929 -9.8727 1.9724 H 1 noname 0.0631 43 H16 9.0377 -12.1015 4.5905 H 1 noname 0.1888 44 H17 7.4537 -11.6106 6.0635 H 1 noname 0.1257 45 H18 6.6017 -10.1726 5.9325 H 1 noname 0.1257 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 8 1 8 5 9 1 9 5 10 2 10 6 11 1 11 6 28 1 12 7 12 2 13 7 29 1 14 8 13 1 15 8 14 2 16 9 30 1 17 9 31 1 18 10 14 1 19 10 32 1 20 11 15 2 21 11 33 1 22 12 15 1 23 12 34 1 24 13 16 1 25 14 35 1 26 15 17 1 27 16 18 2 28 16 19 1 29 17 20 2 30 17 21 1 31 18 22 1 32 18 36 1 33 19 23 2 34 19 37 1 35 20 38 1 36 21 39 1 37 21 40 1 38 22 24 2 39 22 41 1 40 23 24 1 41 23 42 1 42 24 25 1 43 25 26 2 44 25 27 1 45 26 43 1 46 27 44 1 47 27 45 1 @SUBSTRUCTURE 1 noname 1