@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446267 60 64 1 SMALL USER_CHARGES @ATOM 1 S1 31.0636 -4.7908 -1.5951 S 1 noname -0.0317 2 O1 30.7855 -3.5127 -2.4991 O.2 1 noname -0.1967 3 O2 32.2466 -5.8208 -1.8551 O.2 1 noname -0.1967 4 C1 29.6075 -5.7187 -1.4021 C.2 1 noname 0.0174 5 C2 31.4486 -4.1237 0.0319 C.3 1 noname 0.0505 6 C3 29.6084 -6.8507 -0.5680 C.2 1 noname 0.0255 7 C4 28.4294 -5.3566 -2.0770 C.2 1 noname 0.0129 8 C5 28.4463 -7.6407 -0.3940 C.2 1 noname -0.0156 9 C6 27.2663 -6.1256 -1.9220 C.2 1 noname -0.0328 10 C7 28.4562 -8.7767 0.4650 C.2 1 noname -0.0364 11 C8 27.2762 -7.2587 -1.0909 C.2 1 noname -0.0124 12 C9 27.7531 -9.9657 0.1391 C.2 1 noname 0.0073 13 C10 29.1732 -8.7576 1.6861 C.2 1 noname -0.0160 14 N1 27.7801 -11.0507 0.9602 N.2 1 noname -0.2512 15 C11 29.1572 -9.8826 2.5293 C.2 1 noname -0.0019 16 C12 28.4661 -11.0197 2.1263 C.2 1 noname 0.0626 17 C13 29.7391 -10.1536 3.7723 C.2 1 noname -0.0148 18 N2 28.6260 -11.9697 3.0544 N.3 1 noname -0.0434 19 C14 30.5031 -9.2915 4.6024 C.2 1 noname -0.0309 20 C15 29.3921 -11.4816 4.0454 C.2 1 noname -0.1059 21 C16 30.2401 -7.9044 4.6335 C.2 1 noname -0.0166 22 C17 31.5352 -9.7895 5.4285 C.2 1 noname -0.0424 23 C18 31.0240 -7.0153 5.3986 C.2 1 noname -0.0158 24 C19 32.2971 -8.9214 6.2286 C.2 1 noname -0.0483 25 N3 30.7970 -5.6742 5.4066 N.3 1 noname -0.1255 26 C20 32.0440 -7.5393 6.2107 C.2 1 noname -0.0298 27 C21 30.4609 -4.9171 4.3296 C.2 1 noname 0.1217 28 O3 30.3948 -5.4121 3.1786 O.2 1 noname -0.2542 29 N4 30.2178 -3.5990 4.5397 N.3 1 noname -0.1118 30 C22 29.8428 -2.6879 3.5997 C.2 1 noname 0.0381 31 C23 30.3757 -1.3848 3.6667 C.2 1 noname 0.0471 32 C24 28.9067 -2.9908 2.5857 C.2 1 noname 0.0130 33 F1 31.2247 -1.0577 4.6038 F 1 noname -0.1587 34 C25 30.0056 -0.4186 2.7167 C.2 1 noname 0.0076 35 C26 28.5286 -2.0347 1.6167 C.2 1 noname -0.0068 36 C27 29.0946 -0.7446 1.6987 C.2 1 noname -0.0128 37 C28 27.5755 -2.3507 0.5187 C.3 1 noname 0.4161 38 F2 27.0814 -3.6337 0.5558 F 1 noname -0.1661 39 F3 26.4944 -1.5036 0.5688 F 1 noname -0.1661 40 F4 28.1955 -2.1946 -0.6982 F 1 noname -0.1661 41 H1 31.5425 -4.9367 0.7520 H 1 noname 0.0430 42 H2 32.3875 -3.5736 -0.0180 H 1 noname 0.0430 43 H3 30.6525 -3.4506 0.3420 H 1 noname 0.0430 44 H4 30.4774 -7.1007 -0.0939 H 1 noname 0.0645 45 H5 28.4193 -4.5335 -2.6800 H 1 noname 0.0638 46 H6 26.4102 -5.8586 -2.4109 H 1 noname 0.0623 47 H7 26.4131 -7.7937 -0.9859 H 1 noname 0.0629 48 H8 27.2271 -10.0307 -0.7328 H 1 noname 0.0846 49 H9 29.6992 -7.9275 1.9582 H 1 noname 0.0637 50 H10 28.2500 -12.8627 3.0165 H 1 noname 0.1537 51 H11 29.6571 -12.0006 4.8835 H 1 noname 0.0796 52 H12 29.4600 -7.5243 4.0985 H 1 noname 0.0645 53 H13 31.7491 -10.7885 5.4436 H 1 noname 0.0629 54 H14 33.0421 -9.2954 6.8187 H 1 noname 0.0623 55 H15 30.9029 -5.2151 6.2537 H 1 noname 0.1385 56 H16 32.6100 -6.9162 6.7877 H 1 noname 0.0639 57 H17 30.3578 -3.2649 5.4388 H 1 noname 0.1386 58 H18 28.5006 -3.9258 2.5498 H 1 noname 0.0646 59 H19 30.3976 0.5233 2.7617 H 1 noname 0.0654 60 H20 28.8415 -0.0345 1.0107 H 1 noname 0.0629 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 2 6 4 7 1 7 5 41 1 8 5 42 1 9 5 43 1 10 6 8 1 11 6 44 1 12 7 9 2 13 7 45 1 14 8 10 1 15 8 11 2 16 9 11 1 17 9 46 1 18 10 12 2 19 10 13 1 20 11 47 1 21 12 14 1 22 12 48 1 23 13 15 2 24 13 49 1 25 14 16 2 26 15 17 1 27 15 16 1 28 16 18 1 29 17 19 1 30 17 20 2 31 18 20 1 32 18 50 1 33 19 21 2 34 19 22 1 35 20 51 1 36 21 23 1 37 21 52 1 38 22 24 2 39 22 53 1 40 23 25 1 41 23 26 2 42 24 26 1 43 24 54 1 44 25 27 1 45 25 55 1 46 26 56 1 47 27 28 2 48 27 29 1 49 29 30 1 50 29 57 1 51 30 31 2 52 30 32 1 53 31 33 1 54 31 34 1 55 32 35 2 56 32 58 1 57 34 36 2 58 34 59 1 59 35 37 1 60 35 36 1 61 36 60 1 62 37 38 1 63 37 39 1 64 37 40 1 @SUBSTRUCTURE 1 noname 1