@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447290 64 67 1 SMALL USER_CHARGES @ATOM 1 S1 4.0572 0.0000 2.3575 S 1 noname 0.0458 2 O1 3.8382 0.3570 3.8906 O.2 1 noname -0.1915 3 O2 3.8722 1.0080 1.1416 O.2 1 noname -0.1915 4 C1 3.0442 -1.4399 2.0036 C.3 1 noname 0.0699 5 C2 5.7042 -0.6999 2.2136 C.3 1 noname 0.0699 6 C3 3.4561 -2.5879 2.9317 C.3 1 noname 0.0146 7 C4 5.8102 -1.9409 3.1076 C.3 1 noname 0.0146 8 N1 4.8581 -2.9948 2.6887 N.3 1 noname -0.2991 9 C5 5.1310 -4.2608 3.4078 C.3 1 noname 0.0156 10 C6 6.3890 -4.9737 2.8708 C.3 1 noname 0.0413 11 N2 6.3140 -5.1167 1.4468 N.3 1 noname -0.1306 12 C7 6.5500 -6.3677 3.5129 C.3 1 noname 0.0338 13 C8 7.1259 -4.3986 0.6299 C.2 1 noname -0.0326 14 C9 5.3559 -6.0327 0.9109 C.3 1 noname 0.0177 15 N3 5.6179 -7.2877 2.9599 N.3 1 noname 0.0145 16 C10 8.5189 -4.5896 0.6520 C.2 1 noname -0.0623 17 C11 6.5759 -3.4335 -0.2329 C.2 1 noname -0.0623 18 C12 5.5699 -7.4166 1.5459 C.3 1 noname 0.0298 19 S2 4.5929 -8.1986 3.9480 S 1 noname -0.0929 20 C13 9.3509 -3.8175 -0.1739 C.2 1 noname -0.0487 21 C14 7.4128 -2.6615 -1.0549 C.2 1 noname -0.0487 22 O3 4.2198 -9.5186 3.1420 O.2 1 noname -0.1919 23 O4 5.1938 -8.1996 5.4210 O.2 1 noname -0.1919 24 C15 3.1438 -7.2535 4.0360 C.2 1 noname 0.0834 25 C16 8.8138 -2.8364 -1.0388 C.2 1 noname -0.0681 26 S3 2.7417 -6.2865 5.4181 S.3 1 noname -0.1537 27 C17 2.2327 -7.1535 2.9931 C.2 1 noname 0.0409 28 C18 9.6948 -1.9934 -1.9048 C.3 1 noname 0.1824 29 C19 1.3336 -5.7434 4.5652 C.2 1 noname 0.0470 30 C20 1.1947 -6.2864 3.2961 C.2 1 noname -0.0020 31 O5 11.0447 -2.4614 -1.8547 O.3 1 noname -0.3764 32 C21 9.7097 -0.4963 -1.4677 C.3 1 noname 0.4208 33 C22 9.2867 -2.1323 -3.3898 C.3 1 noname -0.0227 34 F1 10.6277 0.2086 -2.2097 F 1 noname -0.1675 35 F2 8.4936 0.1216 -1.6407 F 1 noname -0.1675 36 F3 10.0716 -0.3653 -0.1477 F 1 noname -0.1675 37 H1 3.1891 -1.7389 0.9656 H 1 noname 0.0476 38 H2 1.9951 -1.1909 2.1676 H 1 noname 0.0476 39 H3 6.4382 0.0421 2.5236 H 1 noname 0.0476 40 H4 5.8882 -0.9789 1.1766 H 1 noname 0.0476 41 H5 3.3241 -2.2838 3.9717 H 1 noname 0.0443 42 H6 2.7891 -3.4278 2.7257 H 1 noname 0.0443 43 H7 5.6241 -1.6558 4.1447 H 1 noname 0.0443 44 H8 6.8331 -2.3058 3.0267 H 1 noname 0.0443 45 H9 5.2470 -4.0687 4.4758 H 1 noname 0.0447 46 H10 4.2860 -4.9327 3.2738 H 1 noname 0.0447 47 H11 7.2600 -4.3847 3.1638 H 1 noname 0.0498 48 H12 6.4219 -6.2897 4.5930 H 1 noname 0.0462 49 H13 7.5579 -6.7317 3.3069 H 1 noname 0.0462 50 H14 4.3509 -5.6826 1.1459 H 1 noname 0.0448 51 H15 5.4429 -6.1266 -0.1740 H 1 noname 0.0448 52 H16 8.9279 -5.2875 1.2750 H 1 noname 0.0639 53 H17 5.5668 -3.2835 -0.2539 H 1 noname 0.0639 54 H18 6.5159 -7.8296 1.1930 H 1 noname 0.0458 55 H19 4.7588 -8.0796 1.2460 H 1 noname 0.0458 56 H20 10.3589 -3.9694 -0.1348 H 1 noname 0.0627 57 H21 6.9908 -1.9644 -1.6679 H 1 noname 0.0627 58 H22 2.3257 -7.6475 2.1051 H 1 noname 0.0648 59 H23 0.6676 -5.0804 4.9622 H 1 noname 0.0739 60 H24 0.4256 -6.0704 2.6612 H 1 noname 0.0631 61 H25 11.6747 -1.9233 -2.3787 H 1 noname 0.2117 62 H26 8.2936 -1.7163 -3.5587 H 1 noname 0.0266 63 H27 9.2877 -3.1843 -3.6797 H 1 noname 0.0266 64 H28 9.9987 -1.5973 -4.0187 H 1 noname 0.0266 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 37 1 7 4 38 1 8 5 7 1 9 5 39 1 10 5 40 1 11 6 8 1 12 6 41 1 13 6 42 1 14 7 8 1 15 7 43 1 16 7 44 1 17 8 9 1 18 9 10 1 19 9 45 1 20 9 46 1 21 10 11 1 22 10 12 1 23 10 47 1 24 11 13 1 25 11 14 1 26 12 15 1 27 12 48 1 28 12 49 1 29 13 16 2 30 13 17 1 31 14 18 1 32 14 50 1 33 14 51 1 34 15 19 1 35 15 18 1 36 16 20 1 37 16 52 1 38 17 21 2 39 17 53 1 40 18 54 1 41 18 55 1 42 19 22 2 43 19 23 2 44 19 24 1 45 20 25 2 46 20 56 1 47 21 25 1 48 21 57 1 49 24 26 1 50 24 27 2 51 25 28 1 52 26 29 1 53 27 30 1 54 27 58 1 55 28 31 1 56 28 32 1 57 28 33 1 58 29 30 2 59 29 59 1 60 30 60 1 61 31 61 1 62 32 34 1 63 32 35 1 64 32 36 1 65 33 62 1 66 33 63 1 67 33 64 1 @SUBSTRUCTURE 1 noname 1