@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444527 58 61 1 SMALL USER_CHARGES @ATOM 1 S1 15.7804 -4.9461 -2.0293 S 1 noname -0.0895 2 O1 16.2564 -3.5370 -2.5923 O.2 1 noname -0.1944 3 O2 14.6324 -5.8080 -2.7143 O.2 1 noname -0.1944 4 N1 15.3054 -4.5170 -0.4693 N.3 1 noname 0.0942 5 C1 17.2444 -5.8780 -1.9353 C.2 1 noname 0.0520 6 C2 14.3863 -5.2030 0.2476 C.2 1 noname 0.0344 7 C3 17.3934 -7.0290 -2.7313 C.2 1 noname 0.0597 8 C4 18.2764 -5.5050 -1.0533 C.2 1 noname 0.0597 9 C5 14.3313 -6.6119 0.2887 C.2 1 noname 0.0795 10 C6 13.4483 -4.4759 1.0047 C.2 1 noname -0.0045 11 C7 18.5593 -7.8099 -2.6383 C.2 1 noname 0.0642 12 C8 19.4443 -6.2829 -0.9602 C.2 1 noname 0.0642 13 O3 15.2503 -7.3709 -0.3832 O.3 1 noname -0.1726 14 N2 13.3663 -7.2069 1.0377 N.2 1 noname -0.1856 15 C9 12.4673 -5.1369 1.7627 C.2 1 noname 0.0029 16 F1 18.6853 -8.8829 -3.3662 F 1 noname -0.1611 17 C10 19.5833 -7.4368 -1.7512 C.2 1 noname 0.0702 18 F2 20.3963 -5.9398 -0.1392 F 1 noname -0.1611 19 C11 15.0702 -8.7138 -0.5581 C.2 1 noname 0.0092 20 C12 12.4312 -6.5388 1.7597 C.2 1 noname 0.0527 21 C13 16.0041 -9.6098 -0.0101 C.2 1 noname -0.0118 22 C14 13.9691 -9.2197 -1.2761 C.2 1 noname -0.0118 23 O4 11.4732 -7.2018 2.4758 O.3 1 noname -0.1795 24 C15 15.8111 -10.9967 -0.1291 C.2 1 noname -0.0240 25 C16 13.7741 -10.6077 -1.3921 C.2 1 noname -0.0240 26 C17 11.2232 -8.5217 2.2248 C.2 1 noname 0.0091 27 C18 14.6820 -11.5166 -0.8030 C.2 1 noname -0.0300 28 C19 11.4981 -9.4777 3.2169 C.2 1 noname -0.0121 29 C20 10.7191 -8.9437 0.9799 C.2 1 noname -0.0121 30 C21 14.4600 -12.9126 -0.8670 C.2 1 noname -0.0786 31 C22 11.3020 -10.8446 2.9559 C.2 1 noname -0.0241 32 C23 10.5211 -10.3097 0.7199 C.2 1 noname -0.0241 33 N3 15.4349 -13.7675 -0.6899 N.2 1 noname -0.2748 34 N4 13.2340 -13.4215 -1.0819 N.3 1 noname -0.1375 35 C24 10.8170 -11.2796 1.7030 C.2 1 noname -0.0303 36 C25 10.6349 -12.6555 1.4390 C.2 1 noname -0.0787 37 N5 11.3629 -13.5685 2.0221 N.2 1 noname -0.2748 38 N6 9.7039 -13.0895 0.5750 N.3 1 noname -0.1375 39 H1 15.6083 -3.6600 -0.1332 H 1 noname 0.1507 40 H2 16.6433 -7.3049 -3.3673 H 1 noname 0.0670 41 H3 18.1704 -4.6719 -0.4732 H 1 noname 0.0670 42 H4 13.4683 -3.4559 0.9957 H 1 noname 0.0642 43 H5 11.7842 -4.6029 2.3027 H 1 noname 0.0668 44 H6 20.4263 -8.0088 -1.6762 H 1 noname 0.0684 45 H7 16.8161 -9.2517 0.4948 H 1 noname 0.0650 46 H8 13.3021 -8.5747 -1.7010 H 1 noname 0.0650 47 H9 16.4930 -11.6267 0.2949 H 1 noname 0.0631 48 H10 12.9590 -10.9477 -1.9060 H 1 noname 0.0631 49 H11 11.8621 -9.1817 4.1229 H 1 noname 0.0650 50 H12 10.5161 -8.2547 0.2549 H 1 noname 0.0650 51 H13 11.5200 -11.5236 3.6880 H 1 noname 0.0631 52 H14 10.1740 -10.5916 -0.1989 H 1 noname 0.0631 53 H15 15.2709 -14.6865 -0.7199 H 1 noname 0.1888 54 H16 13.1029 -14.3815 -1.1039 H 1 noname 0.1257 55 H17 12.4749 -12.8285 -1.1989 H 1 noname 0.1257 56 H18 12.0308 -13.3204 2.6291 H 1 noname 0.1888 57 H19 9.5989 -14.0404 0.4231 H 1 noname 0.1257 58 H20 9.1318 -12.4574 0.1131 H 1 noname 0.1257 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 39 1 7 5 7 2 8 5 8 1 9 6 9 2 10 6 10 1 11 7 11 1 12 7 40 1 13 8 12 2 14 8 41 1 15 9 13 1 16 9 14 1 17 10 15 2 18 10 42 1 19 11 16 1 20 11 17 2 21 12 18 1 22 12 17 1 23 13 19 1 24 14 20 2 25 15 20 1 26 15 43 1 27 17 44 1 28 19 21 2 29 19 22 1 30 20 23 1 31 21 24 1 32 21 45 1 33 22 25 2 34 22 46 1 35 23 26 1 36 24 27 2 37 24 47 1 38 25 27 1 39 25 48 1 40 26 28 2 41 26 29 1 42 27 30 1 43 28 31 1 44 28 49 1 45 29 32 2 46 29 50 1 47 30 33 2 48 30 34 1 49 31 35 2 50 31 51 1 51 32 35 1 52 32 52 1 53 33 53 1 54 34 54 1 55 34 55 1 56 35 36 1 57 36 37 2 58 36 38 1 59 37 56 1 60 38 57 1 61 38 58 1 @SUBSTRUCTURE 1 noname 1