@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3235 66 69 1 SMALL USER_CHARGES @ATOM 1 S1 1.9598 -9.9154 -6.0663 S 1 noname 0.0025 2 O1 0.4337 -10.2474 -6.3713 O.2 1 noname -0.1618 3 O2 3.1568 -10.8834 -6.4683 O.2 1 noname -0.1618 4 N1 2.2838 -8.4483 -6.8333 N.3 1 noname 0.1109 5 C1 2.0968 -9.5573 -4.2992 C.3 1 noname 0.5202 6 C2 2.2477 -8.2432 -8.1773 C.2 1 noname 0.0235 7 F1 1.8487 -10.6953 -3.5741 F 1 noname -0.1529 8 F2 3.3558 -9.0992 -4.0021 F 1 noname -0.1529 9 F3 1.1877 -8.5922 -3.9451 F 1 noname -0.1529 10 C3 2.5137 -6.9691 -8.7752 C.2 1 noname 0.0200 11 C4 1.9226 -9.3502 -8.9893 C.2 1 noname -0.0455 12 C5 2.4246 -6.8810 -10.1932 C.2 1 noname 0.0374 13 C6 2.8646 -5.7850 -8.0372 C.2 1 noname 0.0955 14 C7 1.8456 -9.2322 -10.3813 C.2 1 noname -0.0323 15 O3 2.6556 -5.7299 -10.8702 O.3 1 noname -0.2778 16 C8 2.0966 -7.9950 -10.9812 C.2 1 noname -0.0331 17 O4 3.0556 -4.6889 -8.6131 O.2 1 noname -0.2878 18 C9 3.0536 -5.7049 -6.6460 C.2 1 noname 0.0530 19 C10 1.9735 -5.3959 -5.7929 C.2 1 noname 0.0603 20 C11 4.3276 -5.9439 -6.0889 C.2 1 noname 0.0603 21 O5 0.7344 -5.1748 -6.2919 O.3 1 noname -0.2755 22 C12 2.1665 -5.3418 -4.4018 C.2 1 noname 0.0193 23 O6 5.3846 -6.2539 -6.8769 O.3 1 noname -0.2755 24 C13 4.5116 -5.8848 -4.6978 C.2 1 noname 0.0193 25 C14 3.4355 -5.5888 -3.8337 C.2 1 noname 0.0280 26 C15 3.6254 -5.5667 -2.4646 C.2 1 noname 0.0951 27 O7 2.6713 -5.6657 -1.7035 O.2 1 noname -0.2572 28 O8 4.8584 -5.4596 -1.9615 O.3 1 noname -0.2035 29 C16 5.1274 -5.8756 -0.6193 C.3 1 noname 0.0834 30 C17 5.1263 -7.4016 -0.4743 C.3 1 noname 0.0413 31 C18 6.5514 -5.4945 -0.2082 C.3 1 noname -0.0245 32 N2 3.8032 -7.9156 -0.4212 N.3 1 noname -0.0742 33 C19 5.9243 -7.6416 0.8147 C.3 1 noname -0.0347 34 C20 6.9233 -6.4776 0.9108 C.3 1 noname -0.0492 35 C21 3.5141 -9.2366 -0.3762 C.2 1 noname 0.0093 36 O9 4.4641 -10.0526 -0.3531 O.2 1 noname -0.2963 37 C22 2.1740 -9.6946 -0.3761 C.2 1 noname -0.0244 38 C23 1.8799 -11.0566 -0.1331 C.2 1 noname -0.0079 39 C24 1.0969 -8.8135 -0.6311 C.2 1 noname -0.0079 40 C25 0.5548 -11.5235 -0.1460 C.2 1 noname -0.0175 41 C26 -0.2291 -9.2794 -0.6451 C.2 1 noname -0.0175 42 C27 -0.5012 -10.6354 -0.4030 C.2 1 noname 0.0141 43 O10 -1.7743 -11.0894 -0.4149 O.3 1 noname -0.2838 44 H1 2.5007 -7.7142 -6.2512 H 1 noname 0.1505 45 H2 1.7335 -10.2632 -8.5742 H 1 noname 0.0639 46 H3 1.6075 -10.0422 -10.9532 H 1 noname 0.0624 47 H4 2.5656 -5.7969 -11.8432 H 1 noname 0.2182 48 H5 2.0406 -7.9070 -11.9962 H 1 noname 0.0650 49 H6 0.0503 -4.9677 -5.6218 H 1 noname 0.2182 50 H7 1.3714 -5.1287 -3.7967 H 1 noname 0.0658 51 H8 6.2276 -6.4008 -6.3978 H 1 noname 0.2182 52 H9 5.4385 -6.0728 -4.3117 H 1 noname 0.0658 53 H10 4.4233 -5.4235 0.0827 H 1 noname 0.0626 54 H11 5.6653 -7.8356 -1.3202 H 1 noname 0.0496 55 H12 7.2263 -5.6325 -1.0532 H 1 noname 0.0294 56 H13 6.5963 -4.4625 0.1407 H 1 noname 0.0294 57 H14 3.0701 -7.2815 -0.4542 H 1 noname 0.1317 58 H15 6.4443 -8.5996 0.7748 H 1 noname 0.0283 59 H16 5.2562 -7.6185 1.6778 H 1 noname 0.0283 60 H17 7.9433 -6.8355 0.7728 H 1 noname 0.0268 61 H18 6.8313 -5.9915 1.8829 H 1 noname 0.0268 62 H19 2.6329 -11.7216 0.0529 H 1 noname 0.0631 63 H20 1.2668 -7.8244 -0.8190 H 1 noname 0.0631 64 H21 0.3597 -12.5095 0.0300 H 1 noname 0.0650 65 H22 -0.9933 -8.6293 -0.8340 H 1 noname 0.0650 66 H23 -2.4504 -10.4053 -0.6049 H 1 noname 0.2181 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 44 1 7 5 7 1 8 5 8 1 9 5 9 1 10 6 10 2 11 6 11 1 12 10 12 1 13 10 13 1 14 11 14 2 15 11 45 1 16 12 15 1 17 12 16 2 18 13 17 2 19 13 18 1 20 14 16 1 21 14 46 1 22 15 47 1 23 16 48 1 24 18 19 2 25 18 20 1 26 19 21 1 27 19 22 1 28 20 23 1 29 20 24 2 30 21 49 1 31 22 25 2 32 22 50 1 33 23 51 1 34 24 25 1 35 24 52 1 36 25 26 1 37 26 27 2 38 26 28 1 39 28 29 1 40 29 30 1 41 29 31 1 42 29 53 1 43 30 32 1 44 30 33 1 45 30 54 1 46 31 34 1 47 31 55 1 48 31 56 1 49 32 35 1 50 32 57 1 51 33 34 1 52 33 58 1 53 33 59 1 54 34 60 1 55 34 61 1 56 35 36 2 57 35 37 1 58 37 38 2 59 37 39 1 60 38 40 1 61 38 62 1 62 39 41 2 63 39 63 1 64 40 42 2 65 40 64 1 66 41 42 1 67 41 65 1 68 42 43 1 69 43 66 1 @SUBSTRUCTURE 1 noname 1