@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443630 44 47 1 SMALL USER_CHARGES @ATOM 1 S1 15.8339 -8.9246 1.7805 S 1 noname -0.0838 2 O1 16.4678 -8.1966 0.5166 O.2 1 noname -0.1925 3 O2 16.5528 -10.1255 2.5356 O.2 1 noname -0.1925 4 N1 15.6378 -7.7116 2.9325 N.3 1 noname 0.0816 5 C1 14.2339 -9.4145 1.3146 C.2 1 noname 0.0630 6 C2 16.6688 -7.0626 3.5126 C.2 1 noname -0.0102 7 C3 13.2949 -8.4615 0.8757 C.2 1 noname 0.0771 8 C4 13.8718 -10.7745 1.3636 C.2 1 noname 0.0207 9 C5 18.0107 -7.3505 3.2066 C.2 1 noname -0.0361 10 C6 16.3857 -6.0595 4.4536 C.2 1 noname -0.0361 11 F1 13.6098 -7.1985 0.8268 F 1 noname -0.1530 12 C7 12.0058 -8.8684 0.4897 C.2 1 noname 0.0116 13 C8 12.5818 -11.1894 0.9767 C.2 1 noname -0.0383 14 C9 19.0516 -6.6435 3.8326 C.2 1 noname -0.0271 15 C10 17.4286 -5.3545 5.0786 C.2 1 noname -0.0271 16 C11 11.6518 -10.2273 0.5398 C.2 1 noname -0.0216 17 C12 12.1968 -12.6083 1.0197 C.3 1 noname -0.0010 18 C13 18.7865 -5.6264 4.7837 C.2 1 noname -0.0416 19 C14 19.8205 -4.8854 5.4347 C.2 1 noname 0.0472 20 N2 19.4775 -3.9204 6.3417 N.2 1 noname -0.2232 21 C15 21.2114 -5.0834 5.1987 C.2 1 noname 0.0074 22 C16 20.4084 -3.1823 6.9907 C.2 1 noname 0.1126 23 N3 22.1423 -4.3373 5.8548 N.2 1 noname -0.2161 24 N4 20.3173 -2.2043 7.8998 N.3 1 noname -0.0004 25 C17 21.7483 -3.3953 6.7418 C.2 1 noname 0.0564 26 N5 21.5052 -1.7913 8.2358 N.2 1 noname -0.3243 27 C18 22.4282 -2.4963 7.5478 C.2 1 noname 0.0604 28 C19 23.8791 -2.3322 7.6419 C.3 1 noname 0.0539 29 H1 14.7338 -7.4606 3.1786 H 1 noname 0.1506 30 H2 14.5547 -11.4644 1.6796 H 1 noname 0.0643 31 H3 18.2416 -8.0744 2.5257 H 1 noname 0.0639 32 H4 15.4177 -5.8365 4.6886 H 1 noname 0.0639 33 H5 11.3238 -8.1794 0.1708 H 1 noname 0.0653 34 H6 20.0075 -6.8874 3.5777 H 1 noname 0.0630 35 H7 17.1806 -4.6315 5.7567 H 1 noname 0.0630 36 H8 10.7138 -10.5153 0.2559 H 1 noname 0.0626 37 H9 13.0187 -13.2302 1.3788 H 1 noname 0.0279 38 H10 11.3448 -12.7362 1.6888 H 1 noname 0.0279 39 H11 11.9177 -12.9422 0.0198 H 1 noname 0.0279 40 H12 21.5404 -5.7843 4.5358 H 1 noname 0.0862 41 H13 19.4853 -1.8553 8.2558 H 1 noname 0.1772 42 H14 24.1151 -1.5472 8.3599 H 1 noname 0.0297 43 H15 24.3321 -3.2681 7.9689 H 1 noname 0.0297 44 H16 24.2791 -2.0582 6.6650 H 1 noname 0.0297 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 29 1 7 5 7 2 8 5 8 1 9 6 9 2 10 6 10 1 11 7 11 1 12 7 12 1 13 8 13 2 14 8 30 1 15 9 14 1 16 9 31 1 17 10 15 2 18 10 32 1 19 12 16 2 20 12 33 1 21 13 17 1 22 13 16 1 23 14 18 2 24 14 34 1 25 15 18 1 26 15 35 1 27 16 36 1 28 17 37 1 29 17 38 1 30 17 39 1 31 18 19 1 32 19 20 2 33 19 21 1 34 20 22 1 35 21 23 2 36 21 40 1 37 22 24 1 38 22 25 2 39 23 25 1 40 24 26 1 41 24 41 1 42 25 27 1 43 26 27 2 44 27 28 1 45 28 42 1 46 28 43 1 47 28 44 1 @SUBSTRUCTURE 1 noname 1