@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4115 44 47 1 SMALL USER_CHARGES @ATOM 1 S1 13.9690 -2.0511 3.7477 S 1 noname -0.0285 2 O1 14.0669 -2.3901 5.2979 O.2 1 noname -0.1965 3 O2 13.9609 -0.5750 3.1557 O.2 1 noname -0.1965 4 C1 12.6739 -2.9561 3.0267 C.2 1 noname 0.0331 5 C2 15.4610 -2.7771 3.0487 C.3 1 noname 0.0505 6 C3 12.0888 -4.0342 3.7158 C.2 1 noname 0.0282 7 C4 12.2138 -2.6241 1.7397 C.2 1 noname 0.0282 8 C5 11.0546 -4.7782 3.1228 C.2 1 noname 0.0129 9 C6 11.1797 -3.3661 1.1417 C.2 1 noname 0.0129 10 C7 10.6016 -4.4561 1.8258 C.2 1 noname 0.0238 11 C8 9.5725 -5.2081 1.2328 C.2 1 noname 0.0890 12 O3 8.4984 -4.5740 1.1498 O.2 1 noname -0.2705 13 N1 9.6894 -6.5141 0.7798 N.3 1 noname -0.1849 14 C9 8.6603 -7.3491 0.4269 C.2 1 noname 0.0189 15 C10 10.8525 -7.2121 0.5828 C.2 1 noname -0.0198 16 C11 7.2462 -7.2141 0.4539 C.2 1 noname 0.0476 17 C12 9.1873 -8.5752 -0.0020 C.2 1 noname -0.0131 18 C13 10.5604 -8.4921 0.1019 C.2 1 noname -0.0130 19 C14 12.2145 -6.8591 0.7369 C.2 1 noname 0.0094 20 O4 6.6081 -6.1140 0.9060 O.3 1 noname -0.2681 21 C15 6.4271 -8.2791 0.0220 C.2 1 noname 0.0443 22 C16 8.3892 -9.6482 -0.4350 C.2 1 noname -0.0379 23 C17 11.5514 -9.4432 -0.1980 C.2 1 noname 0.0010 24 C18 13.2265 -7.7941 0.4459 C.2 1 noname 0.0360 25 O5 5.0810 -8.1430 0.0470 O.3 1 noname -0.2730 26 C19 6.9951 -9.4871 -0.4249 C.2 1 noname -0.0136 27 C20 12.8985 -9.0831 -0.0160 C.2 1 noname 0.0318 28 O6 14.5225 -7.4480 0.6070 O.3 1 noname -0.2744 29 O7 13.8825 -9.9701 -0.2909 O.3 1 noname -0.2752 30 H1 16.3330 -2.2650 3.4548 H 1 noname 0.0430 31 H2 15.5069 -3.8342 3.3078 H 1 noname 0.0430 32 H3 15.4470 -2.6671 1.9647 H 1 noname 0.0430 33 H4 12.4187 -4.2801 4.6499 H 1 noname 0.0639 34 H5 12.6348 -1.8430 1.2357 H 1 noname 0.0639 35 H6 10.6416 -5.5581 3.6369 H 1 noname 0.0631 36 H7 10.8566 -3.1120 0.2067 H 1 noname 0.0631 37 H8 12.4945 -5.9330 1.0470 H 1 noname 0.0671 38 H9 5.6310 -6.1739 0.8600 H 1 noname 0.2183 39 H10 8.8072 -10.5262 -0.7450 H 1 noname 0.0630 40 H11 11.3023 -10.3712 -0.5420 H 1 noname 0.0658 41 H12 4.5839 -8.9300 -0.2619 H 1 noname 0.2183 42 H13 6.3940 -10.2521 -0.7329 H 1 noname 0.0651 43 H14 15.1515 -8.1661 0.3810 H 1 noname 0.2183 44 H15 13.5684 -10.8421 -0.6089 H 1 noname 0.2183 @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 30 1 8 5 31 1 9 5 32 1 10 6 8 1 11 6 33 1 12 7 9 2 13 7 34 1 14 8 10 2 15 8 35 1 16 9 10 1 17 9 36 1 18 10 11 1 19 11 12 2 20 11 13 1 21 13 14 1 22 13 15 1 23 14 16 2 24 14 17 1 25 15 18 2 26 15 19 1 27 16 20 1 28 16 21 1 29 17 22 2 30 17 18 1 31 18 23 1 32 19 24 2 33 19 37 1 34 20 38 1 35 21 25 1 36 21 26 2 37 22 26 1 38 22 39 1 39 23 27 2 40 23 40 1 41 24 28 1 42 24 27 1 43 25 41 1 44 26 42 1 45 27 29 1 46 28 43 1 47 29 44 1 @SUBSTRUCTURE 1 noname 1