@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3196 65 68 1 SMALL USER_CHARGES @ATOM 1 S1 9.6485 -5.3031 -7.6072 S 1 noname -0.1166 2 O1 8.6875 -4.6191 -8.6741 O.2 1 noname -0.1981 3 O2 10.5774 -6.5540 -7.9251 O.2 1 noname -0.1981 4 N1 10.7683 -4.1281 -7.1641 N.3 1 noname 0.0053 5 C1 8.6945 -5.6490 -6.1962 C.2 1 noname 0.0191 6 C2 10.4843 -2.7451 -7.3011 C.3 1 noname 0.0737 7 C3 7.7045 -4.7430 -5.7722 C.2 1 noname 0.0119 8 C4 8.8894 -6.8459 -5.4792 C.2 1 noname 0.0119 9 C5 11.2103 -2.1951 -8.4690 C.2 1 noname -0.0580 10 C6 10.8533 -1.9932 -6.0081 C.3 1 noname 0.0776 11 C7 6.9145 -5.0310 -4.6462 C.2 1 noname -0.0363 12 C8 8.0954 -7.1379 -4.3562 C.2 1 noname -0.0363 13 C9 10.4972 -1.6092 -9.5359 C.2 1 noname -0.0422 14 C10 12.6192 -2.2451 -8.5369 C.2 1 noname -0.0422 15 O3 10.1482 -2.5551 -4.9001 O.3 1 noname -0.2056 16 C11 7.1054 -6.2309 -3.9422 C.2 1 noname -0.0308 17 C12 11.1782 -1.0821 -10.6467 C.2 1 noname -0.0297 18 C13 13.3011 -1.7131 -9.6448 C.2 1 noname -0.0297 19 C14 10.2632 -1.9891 -3.6961 C.2 1 noname 0.0944 20 C15 12.5811 -1.1341 -10.7027 C.2 1 noname -0.0015 21 O4 10.8542 -0.9261 -3.5660 O.2 1 noname -0.2574 22 C16 9.6732 -2.5920 -2.6071 C.2 1 noname 0.0281 23 O5 13.2310 -0.6311 -11.7756 O.3 1 noname -0.2861 24 C17 9.6272 -3.9959 -2.5031 C.2 1 noname 0.0192 25 C18 9.0902 -1.8170 -1.5851 C.2 1 noname 0.0192 26 C19 8.9962 -4.6138 -1.4101 C.2 1 noname 0.0604 27 C20 8.4532 -2.4299 -0.4931 C.2 1 noname 0.0604 28 O6 8.9912 -5.9657 -1.3530 O.3 1 noname -0.2755 29 C21 8.3812 -3.8378 -0.4011 C.2 1 noname 0.0529 30 O7 7.8952 -1.6389 0.4508 O.3 1 noname -0.2755 31 C22 7.6992 -4.4327 0.6498 C.2 1 noname 0.1031 32 O8 7.9571 -4.0837 1.7938 O.2 1 noname -0.2873 33 C23 6.7192 -5.3966 0.4639 C.2 1 noname 0.0562 34 C24 6.9071 -6.6745 1.0409 C.2 1 noname 0.0517 35 C25 5.5452 -5.1486 -0.2989 C.2 1 noname 0.0411 36 O9 8.0110 -6.9454 1.7749 O.3 1 noname -0.2772 37 C26 5.9551 -7.6914 0.8529 C.2 1 noname 0.0017 38 C27 5.2761 -3.9166 -0.8509 C.2 1 noname 0.0947 39 C28 4.6062 -6.1845 -0.4899 C.2 1 noname -0.0086 40 C29 4.8091 -7.4484 0.0830 C.2 1 noname -0.0188 41 O10 5.0081 -3.8006 -2.0368 O.2 1 noname -0.2580 42 O11 5.2891 -2.8306 -0.1019 O.3 1 noname -0.2180 43 H1 11.6552 -4.4081 -6.8961 H 1 noname 0.1450 44 H2 9.4093 -2.6291 -7.4450 H 1 noname 0.0554 45 H3 7.5565 -3.8750 -6.2881 H 1 noname 0.0639 46 H4 9.6033 -7.5099 -5.7801 H 1 noname 0.0639 47 H5 11.9252 -2.0651 -5.8190 H 1 noname 0.0593 48 H6 10.5792 -0.9412 -6.1180 H 1 noname 0.0593 49 H7 6.1995 -4.3690 -4.3412 H 1 noname 0.0623 50 H8 8.2374 -8.0088 -3.8442 H 1 noname 0.0623 51 H9 9.4782 -1.5661 -9.5078 H 1 noname 0.0627 52 H10 13.1521 -2.6701 -7.7779 H 1 noname 0.0627 53 H11 6.5304 -6.4408 -3.1252 H 1 noname 0.0622 54 H12 10.6522 -0.6631 -11.4147 H 1 noname 0.0650 55 H13 14.3200 -1.7510 -9.6798 H 1 noname 0.0650 56 H14 14.2059 -0.7260 -11.7455 H 1 noname 0.2181 57 H15 10.0531 -4.5748 -3.2290 H 1 noname 0.0658 58 H16 9.1181 -0.7980 -1.6391 H 1 noname 0.0658 59 H17 9.4381 -6.4086 -2.1049 H 1 noname 0.2182 60 H18 8.0281 -0.6779 0.3108 H 1 noname 0.2182 61 H19 8.0440 -7.8483 2.1529 H 1 noname 0.2182 62 H20 6.1000 -8.6103 1.2709 H 1 noname 0.0650 63 H21 3.7612 -6.0165 -1.0388 H 1 noname 0.0631 64 H22 4.1211 -8.1873 -0.0558 H 1 noname 0.0623 65 H23 5.1191 -2.0046 -0.5978 H 1 noname 0.2216 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 43 1 7 5 7 2 8 5 8 1 9 6 9 1 10 6 10 1 11 6 44 1 12 7 11 1 13 7 45 1 14 8 12 2 15 8 46 1 16 9 13 2 17 9 14 1 18 10 15 1 19 10 47 1 20 10 48 1 21 11 16 2 22 11 49 1 23 12 16 1 24 12 50 1 25 13 17 1 26 13 51 1 27 14 18 2 28 14 52 1 29 15 19 1 30 16 53 1 31 17 20 2 32 17 54 1 33 18 20 1 34 18 55 1 35 19 21 2 36 19 22 1 37 20 23 1 38 22 24 2 39 22 25 1 40 23 56 1 41 24 26 1 42 24 57 1 43 25 27 2 44 25 58 1 45 26 28 1 46 26 29 2 47 27 30 1 48 27 29 1 49 28 59 1 50 29 31 1 51 30 60 1 52 31 32 2 53 31 33 1 54 33 34 2 55 33 35 1 56 34 36 1 57 34 37 1 58 35 38 1 59 35 39 2 60 36 61 1 61 37 40 2 62 37 62 1 63 38 41 2 64 38 42 1 65 39 40 1 66 39 63 1 67 40 64 1 68 42 65 1 @SUBSTRUCTURE 1 noname 1