@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447274 55 57 1 SMALL USER_CHARGES @ATOM 1 S1 2.9644 -8.0989 1.0772 S 1 noname -0.1131 2 O1 2.5213 -9.6168 0.8983 O.2 1 noname -0.1964 3 O2 2.8123 -7.3249 2.4583 O.2 1 noname -0.1964 4 N1 4.5893 -7.9998 0.6293 N.3 1 noname 0.0113 5 C1 2.1174 -7.1398 -0.0946 C.2 1 noname 0.0140 6 C2 5.1493 -8.9248 -0.2966 C.3 1 noname 0.0438 7 C3 5.4393 -6.9898 1.1553 C.3 1 noname 0.0298 8 C4 1.2623 -7.7368 -1.0356 C.2 1 noname 0.0643 9 C5 2.2743 -5.7428 -0.1236 C.2 1 noname 0.0286 10 C6 5.8652 -8.1928 -1.4555 C.3 1 noname 0.0898 11 C7 6.0932 -6.2197 -0.0015 C.3 1 noname 0.0186 12 N2 0.6093 -6.9647 -1.9415 N.2 1 noname -0.2459 13 C8 1.5873 -4.9687 -1.0725 C.2 1 noname -0.0120 14 N3 6.6922 -7.1527 -0.9104 N.3 1 noname -0.1236 15 C9 4.9762 -7.6817 -2.3694 C.1 1 noname -0.0903 16 C10 0.7423 -5.6167 -1.9875 C.2 1 noname 0.0503 17 C11 8.0271 -7.1057 -1.1784 C.2 1 noname -0.0319 18 C12 4.2132 -7.2337 -3.1714 C.1 1 noname -0.0972 19 N4 0.0692 -4.9207 -2.9124 N.3 1 noname -0.1150 20 C13 8.9700 -7.2326 -0.1433 C.2 1 noname -0.0607 21 C14 8.4800 -6.9386 -2.4993 C.2 1 noname -0.0607 22 C15 3.3471 -6.7166 -4.0863 C.3 1 noname -0.0026 23 C16 10.3450 -7.1876 -0.4262 C.2 1 noname -0.0459 24 C17 9.8569 -6.8956 -2.7773 C.2 1 noname -0.0459 25 C18 10.8179 -7.0175 -1.7482 C.2 1 noname -0.0635 26 C19 12.2899 -6.9715 -2.0521 C.3 1 noname 0.2819 27 O3 13.0348 -7.1114 -0.8351 O.3 1 noname -0.3695 28 C20 12.7348 -8.1684 -2.9541 C.3 1 noname 0.4302 29 C21 12.7198 -5.5914 -2.6481 C.3 1 noname 0.4302 30 F1 14.1038 -8.2274 -3.0650 F 1 noname -0.1670 31 F2 12.3438 -9.3693 -2.4100 F 1 noname -0.1670 32 F3 12.2348 -8.1124 -4.2320 F 1 noname -0.1670 33 F4 14.0878 -5.4903 -2.7380 F 1 noname -0.1670 34 F5 12.2218 -5.3534 -3.9060 F 1 noname -0.1670 35 F6 12.3128 -4.5554 -1.8390 F 1 noname -0.1670 36 H1 4.3792 -9.5937 -0.6845 H 1 noname 0.0472 37 H2 5.8872 -9.5277 0.2344 H 1 noname 0.0472 38 H3 4.8762 -6.2948 1.7773 H 1 noname 0.0458 39 H4 6.2172 -7.4568 1.7603 H 1 noname 0.0458 40 H5 1.1313 -8.7477 -1.0415 H 1 noname 0.0857 41 H6 2.8923 -5.2887 0.5504 H 1 noname 0.0641 42 H7 6.4692 -8.9347 -1.9834 H 1 noname 0.0625 43 H8 6.8222 -5.5157 0.4074 H 1 noname 0.0449 44 H9 5.3262 -5.6477 -0.5255 H 1 noname 0.0449 45 H10 1.7022 -3.9547 -1.0935 H 1 noname 0.0656 46 H11 0.1561 -3.9567 -2.9574 H 1 noname 0.1257 47 H12 -0.5078 -5.3856 -3.5374 H 1 noname 0.1257 48 H13 8.6570 -7.3596 0.8196 H 1 noname 0.0639 49 H14 7.8090 -6.8466 -3.2622 H 1 noname 0.0639 50 H15 3.7911 -6.7706 -5.0802 H 1 noname 0.0365 51 H16 2.4191 -7.2885 -4.0723 H 1 noname 0.0365 52 H17 3.1351 -5.6756 -3.8392 H 1 noname 0.0365 53 H18 11.0039 -7.2825 0.3457 H 1 noname 0.0627 54 H19 10.1509 -6.7735 -3.7452 H 1 noname 0.0627 55 H20 14.0078 -7.0904 -0.9601 H 1 noname 0.2120 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 1 10 6 36 1 11 6 37 1 12 7 11 1 13 7 38 1 14 7 39 1 15 8 12 1 16 8 40 1 17 9 13 2 18 9 41 1 19 10 14 1 20 10 15 1 21 10 42 1 22 11 14 1 23 11 43 1 24 11 44 1 25 12 16 2 26 13 16 1 27 13 45 1 28 14 17 1 29 15 18 3 30 16 19 1 31 17 20 2 32 17 21 1 33 18 22 1 34 19 46 1 35 19 47 1 36 20 23 1 37 20 48 1 38 21 24 2 39 21 49 1 40 22 50 1 41 22 51 1 42 22 52 1 43 23 25 2 44 23 53 1 45 24 25 1 46 24 54 1 47 25 26 1 48 26 27 1 49 26 28 1 50 26 29 1 51 27 55 1 52 28 30 1 53 28 31 1 54 28 32 1 55 29 33 1 56 29 34 1 57 29 35 1 @SUBSTRUCTURE 1 noname 1