@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447253 45 49 1 SMALL USER_CHARGES @ATOM 1 O1 11.9363 -2.4314 -1.3888 O.2 1 noname -0.2541 2 C1 11.1673 -2.9853 -0.6178 C.2 1 noname 0.1188 3 O2 10.4362 -3.9723 -1.1408 O.3 1 noname -0.1467 4 C2 11.0592 -2.6023 0.6911 C.2 1 noname 0.0812 5 C3 9.5042 -4.6063 -0.3817 C.2 1 noname 0.0369 6 C4 10.1592 -3.2262 1.4922 C.2 1 noname 0.0201 7 C5 11.9232 -1.5282 1.1712 C.3 1 noname 0.0649 8 C6 9.3341 -4.2382 0.9772 C.2 1 noname 0.0120 9 C7 8.7271 -5.6212 -0.9727 C.2 1 noname 0.0423 10 C8 10.0192 -2.8822 2.9022 C.3 1 noname -0.0386 11 C9 11.1821 -0.3182 1.4102 C.2 1 noname 0.1372 12 C10 8.3441 -4.9072 1.7413 C.2 1 noname -0.0041 13 C11 7.7611 -6.2642 -0.1876 C.2 1 noname 0.0454 14 O3 11.1821 0.2067 2.5113 O.2 1 noname -0.2543 15 O4 10.5131 0.2598 0.4323 O.3 1 noname -0.2176 16 C12 7.5550 -5.9091 1.1433 C.2 1 noname 0.0169 17 O5 6.9281 -7.2672 -0.5386 O.3 1 noname -0.3717 18 C13 6.5350 -6.7260 1.6373 C.2 1 noname 0.0274 19 C14 6.1930 -7.5541 0.5623 C.2 1 noname 0.0466 20 C15 5.9440 -6.7550 2.9284 C.2 1 noname -0.0330 21 C16 5.7699 -5.5740 3.6864 C.2 1 noname -0.0268 22 C17 5.4899 -7.9750 3.4784 C.2 1 noname -0.0359 23 C18 5.1818 -5.6079 4.9675 C.2 1 noname -0.0354 24 C19 4.9029 -8.0239 4.7524 C.2 1 noname -0.0414 25 C20 4.7448 -6.8469 5.5075 C.2 1 noname -0.0345 26 C21 5.0188 -4.4249 5.7185 C.2 1 noname -0.0468 27 C22 4.1558 -6.8818 6.7875 C.2 1 noname -0.0468 28 C23 4.4307 -4.4718 6.9935 C.2 1 noname -0.0569 29 C24 3.9997 -5.6968 7.5266 C.2 1 noname -0.0569 30 H1 12.6961 -1.2831 0.4422 H 1 noname 0.0425 31 H2 12.4411 -1.8472 2.0772 H 1 noname 0.0425 32 H3 8.8651 -5.8842 -1.9476 H 1 noname 0.0678 33 H4 9.0152 -2.4961 3.0842 H 1 noname 0.0280 34 H5 10.7281 -2.1341 3.2442 H 1 noname 0.0280 35 H6 10.1751 -3.7731 3.5132 H 1 noname 0.0280 36 H7 8.2060 -4.6761 2.7243 H 1 noname 0.0637 37 H8 10.0580 1.0828 0.7023 H 1 noname 0.2213 38 H9 5.4710 -8.2761 0.5904 H 1 noname 0.0907 39 H10 6.0558 -4.6739 3.2975 H 1 noname 0.0635 40 H11 5.5958 -8.8469 2.9574 H 1 noname 0.0629 41 H12 4.5918 -8.9239 5.1245 H 1 noname 0.0629 42 H13 5.3277 -3.5258 5.3445 H 1 noname 0.0629 43 H14 3.8367 -7.7657 7.1876 H 1 noname 0.0629 44 H15 4.3157 -3.6128 7.5326 H 1 noname 0.0622 45 H16 3.5717 -5.7277 8.4526 H 1 noname 0.0622 @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 2 8 5 9 1 9 6 10 1 10 6 8 1 11 7 11 1 12 7 30 1 13 7 31 1 14 8 12 1 15 9 13 2 16 9 32 1 17 10 33 1 18 10 34 1 19 10 35 1 20 11 14 2 21 11 15 1 22 12 16 2 23 12 36 1 24 13 17 1 25 13 16 1 26 15 37 1 27 16 18 1 28 17 19 1 29 18 20 1 30 18 19 2 31 19 38 1 32 20 21 2 33 20 22 1 34 21 23 1 35 21 39 1 36 22 24 2 37 22 40 1 38 23 25 1 39 23 26 2 40 24 25 1 41 24 41 1 42 25 27 2 43 26 28 1 44 26 42 1 45 27 29 1 46 27 43 1 47 28 29 2 48 28 44 1 49 29 45 1 @SUBSTRUCTURE 1 noname 1