@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3323 29 31 1 SMALL USER_CHARGES @ATOM 1 F1 5.0973 6.4829 2.9352 F 1 noname -0.1649 2 C1 4.9033 5.6509 1.9512 C.2 1 noname 0.0207 3 C2 3.7162 4.8979 1.8903 C.2 1 noname -0.0065 4 C3 5.8783 5.5060 0.9492 C.2 1 noname -0.0306 5 C4 3.4992 3.9890 0.8373 C.2 1 noname -0.0152 6 C5 5.6632 4.6140 -0.1147 C.2 1 noname -0.0467 7 N1 2.3211 3.3130 0.8163 N.3 1 noname 0.0096 8 C6 4.4772 3.8620 -0.1736 C.2 1 noname -0.0601 9 C7 2.1430 1.9930 0.5273 C.2 1 noname 0.0583 10 N2 3.2010 1.1910 0.2384 N.2 1 noname -0.2176 11 C8 0.8489 1.4320 0.5374 C.2 1 noname 0.0029 12 C9 3.0660 -0.1249 -0.0455 C.2 1 noname 0.0594 13 C10 0.7289 0.0530 0.2364 C.2 1 noname 0.0249 14 C11 -0.3280 2.1521 0.8235 C.2 1 noname 0.0256 15 N3 1.8329 -0.6779 -0.0434 N.2 1 noname -0.2357 16 C12 -0.5311 -0.5669 0.2255 C.2 1 noname 0.0085 17 N4 -1.5281 1.5211 0.8035 N.2 1 noname -0.2577 18 C13 -1.6661 0.2041 0.5175 C.2 1 noname 0.0377 19 N5 -2.8872 -0.3438 0.5176 N.3 1 noname -0.1172 20 H1 3.0091 5.0090 2.6193 H 1 noname 0.0670 21 H2 6.7402 6.0510 0.9883 H 1 noname 0.0653 22 H3 6.3672 4.5140 -0.8457 H 1 noname 0.0624 23 H4 1.5330 3.8140 1.0754 H 1 noname 0.1357 24 H5 4.3261 3.2280 -0.9586 H 1 noname 0.0639 25 H6 3.8869 -0.6929 -0.2574 H 1 noname 0.1062 26 H7 -0.2921 3.1481 1.0455 H 1 noname 0.0848 27 H8 -0.6181 -1.5609 0.0075 H 1 noname 0.0679 28 H9 -3.0003 -1.2858 0.3146 H 1 noname 0.1257 29 H10 -3.6603 0.2052 0.7216 H 1 noname 0.1257 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 20 1 6 4 6 2 7 4 21 1 8 5 7 1 9 5 8 2 10 6 8 1 11 6 22 1 12 7 9 1 13 7 23 1 14 8 24 1 15 9 10 2 16 9 11 1 17 10 12 1 18 11 13 1 19 11 14 2 20 12 15 2 21 12 25 1 22 13 16 2 23 13 15 1 24 14 17 1 25 14 26 1 26 16 18 1 27 16 27 1 28 17 18 2 29 18 19 1 30 19 28 1 31 19 29 1 @SUBSTRUCTURE 1 noname 1