@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3201 59 62 1 SMALL USER_CHARGES @ATOM 1 O1 11.7745 -0.1750 -3.2415 O.2 1 noname -0.2572 2 C1 11.2625 -1.2519 -3.5174 C.2 1 noname 0.0951 3 O2 11.0805 -1.5788 -4.7973 O.3 1 noname -0.2035 4 C2 10.9195 -2.1548 -2.5255 C.2 1 noname 0.0281 5 C3 11.7514 -0.8578 -5.8323 C.3 1 noname 0.0844 6 C4 11.2654 -1.9297 -1.1765 C.2 1 noname 0.0192 7 C5 10.2395 -3.3477 -2.8474 C.2 1 noname 0.0192 8 C6 11.5943 -1.5867 -7.1681 C.3 1 noname 0.0035 9 C7 11.1534 0.5301 -6.1012 C.3 1 noname 0.0226 10 C8 10.9494 -2.8697 -0.1815 C.2 1 noname 0.0604 11 C9 9.9245 -4.2956 -1.8595 C.2 1 noname 0.0604 12 C10 11.7343 -0.4298 -8.1570 C.3 1 noname 0.0010 13 C11 12.6512 -2.6906 -7.3841 C.3 1 noname -0.0213 14 N1 10.9643 0.6641 -7.5551 N.3 1 noname -0.3137 15 O3 11.3113 -2.5946 1.0933 O.3 1 noname -0.2755 16 C12 10.2704 -4.0645 -0.5095 C.2 1 noname 0.0530 17 O4 9.3025 -5.4355 -2.2394 O.3 1 noname -0.2755 18 C13 12.4932 -3.7985 -6.4191 C.2 1 noname -0.0666 19 C14 9.9703 -4.9875 0.4804 C.2 1 noname 0.1031 20 C15 11.3812 -4.6614 -6.5031 C.2 1 noname -0.0479 21 C16 13.4371 -3.9965 -5.3901 C.2 1 noname -0.0479 22 O5 10.8592 -5.3344 1.2464 O.2 1 noname -0.2873 23 C17 8.7184 -5.5554 0.6464 C.2 1 noname 0.0562 24 C18 11.2121 -5.7013 -5.5721 C.2 1 noname -0.0313 25 C19 13.2660 -5.0324 -4.4551 C.2 1 noname -0.0313 26 C20 8.5863 -6.9532 0.4795 C.2 1 noname 0.0517 27 C21 7.5684 -4.7804 0.9605 C.2 1 noname 0.0411 28 C22 12.1520 -5.8842 -4.5441 C.2 1 noname -0.0019 29 O6 9.6572 -7.7292 0.1886 O.3 1 noname -0.2772 30 C23 7.3323 -7.5732 0.6026 C.2 1 noname 0.0017 31 C24 7.6363 -3.4214 1.1805 C.2 1 noname 0.0947 32 C25 6.3144 -5.4193 1.0745 C.2 1 noname -0.0086 33 O7 11.9880 -6.8681 -3.6321 O.3 1 noname -0.2861 34 C26 6.1963 -6.8061 0.8966 C.2 1 noname -0.0188 35 O8 6.8273 -2.6564 0.6786 O.2 1 noname -0.2580 36 O9 8.5722 -2.9084 1.9575 O.3 1 noname -0.2180 37 H1 12.8143 -0.7548 -5.6002 H 1 noname 0.0626 38 H2 11.7613 -1.0767 -0.9115 H 1 noname 0.0658 39 H3 9.9785 -3.5406 -3.8154 H 1 noname 0.0658 40 H4 10.5853 -1.9977 -7.2491 H 1 noname 0.0346 41 H5 11.8383 1.2991 -5.7422 H 1 noname 0.0455 42 H6 10.1914 0.6351 -5.6002 H 1 noname 0.0455 43 H7 11.3312 -0.6957 -9.1339 H 1 noname 0.0431 44 H8 12.7801 -0.1337 -8.2510 H 1 noname 0.0431 45 H9 12.5572 -3.0825 -8.3970 H 1 noname 0.0320 46 H10 13.6421 -2.2426 -7.2881 H 1 noname 0.0320 47 H11 9.9824 0.4392 -7.7280 H 1 noname 0.1223 48 H12 11.0943 -3.3005 1.7404 H 1 noname 0.2182 49 H13 9.1154 -5.4974 -3.1993 H 1 noname 0.2182 50 H14 10.6902 -4.5304 -7.2420 H 1 noname 0.0626 51 H15 14.2440 -3.3774 -5.3111 H 1 noname 0.0626 52 H16 10.4021 -6.3182 -5.6410 H 1 noname 0.0650 53 H17 13.9489 -5.1623 -3.7091 H 1 noname 0.0650 54 H18 10.5131 -7.2501 0.1626 H 1 noname 0.2182 55 H19 7.2463 -8.5821 0.4766 H 1 noname 0.0650 56 H20 5.4794 -4.8743 1.2975 H 1 noname 0.0631 57 H21 11.1880 -7.4190 -3.7610 H 1 noname 0.2181 58 H22 5.2853 -7.2571 0.9866 H 1 noname 0.0623 59 H23 8.5351 -1.9314 2.0245 H 1 noname 0.2216 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 4 7 1 7 5 8 1 8 5 9 1 9 5 37 1 10 6 10 1 11 6 38 1 12 7 11 2 13 7 39 1 14 8 12 1 15 8 13 1 16 8 40 1 17 9 14 1 18 9 41 1 19 9 42 1 20 10 15 1 21 10 16 2 22 11 17 1 23 11 16 1 24 12 14 1 25 12 43 1 26 12 44 1 27 13 18 1 28 13 45 1 29 13 46 1 30 14 47 1 31 15 48 1 32 16 19 1 33 17 49 1 34 18 20 2 35 18 21 1 36 19 22 2 37 19 23 1 38 20 24 1 39 20 50 1 40 21 25 2 41 21 51 1 42 23 26 2 43 23 27 1 44 24 28 2 45 24 52 1 46 25 28 1 47 25 53 1 48 26 29 1 49 26 30 1 50 27 31 1 51 27 32 2 52 28 33 1 53 29 54 1 54 30 34 2 55 30 55 1 56 31 35 2 57 31 36 1 58 32 34 1 59 32 56 1 60 33 57 1 61 34 58 1 62 36 59 1 @SUBSTRUCTURE 1 noname 1