@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50448103 57 61 1 SMALL USER_CHARGES @ATOM 1 S1 4.9997 -11.9024 1.8729 S 1 noname -0.0820 2 O1 5.5317 -12.0334 0.3799 O.2 1 noname -0.1923 3 O2 5.7757 -12.5314 3.1109 O.2 1 noname -0.1923 4 N1 3.4807 -12.6324 1.8709 N.3 1 noname 0.0975 5 C1 4.7037 -10.2314 2.2409 C.2 1 noname 0.0614 6 C2 3.2846 -13.9534 1.6650 C.2 1 noname 0.0403 7 C3 4.0476 -9.8713 3.4330 C.2 1 noname 0.1045 8 C4 5.1196 -9.2263 1.3460 C.2 1 noname 0.0438 9 C5 1.9746 -14.4623 1.6460 C.2 1 noname 0.0654 10 C6 4.3516 -14.8493 1.4700 C.2 1 noname -0.0061 11 F1 3.6486 -10.7873 4.2680 F 1 noname -0.1491 12 C7 3.8106 -8.5163 3.7280 C.2 1 noname 0.0636 13 C8 4.8826 -7.8733 1.6400 C.2 1 noname 0.0109 14 O3 0.9245 -13.6142 1.8321 O.3 1 noname -0.2402 15 N2 1.7805 -15.7903 1.4421 N.2 1 noname -0.2234 16 C9 4.1385 -16.2323 1.2671 C.2 1 noname -0.0194 17 C10 4.2275 -7.5162 2.8321 C.2 1 noname 0.0640 18 C11 -0.4104 -14.1242 1.8301 C.3 1 noname 0.0441 19 C12 2.7945 -16.6692 1.2551 C.2 1 noname 0.0005 20 C13 5.2295 -17.1343 1.0861 C.2 1 noname -0.0299 21 F2 4.0065 -6.2612 3.1051 F 1 noname -0.1601 22 C14 6.4685 -16.9142 1.7352 C.2 1 noname -0.0053 23 C15 5.1134 -18.2752 0.2592 C.2 1 noname -0.0198 24 C16 7.5854 -17.7562 1.5382 C.2 1 noname -0.0128 25 C17 6.1834 -19.1692 0.1062 C.2 1 noname -0.0032 26 C18 8.8613 -17.5691 2.1363 C.2 1 noname 0.0456 27 C19 7.4044 -18.9242 0.7542 C.2 1 noname 0.0556 28 N3 9.7803 -18.5601 1.9953 N.2 1 noname -0.2399 29 N4 9.2933 -16.4581 2.8333 N.3 1 noname -0.0905 30 N5 8.3913 -19.8411 0.6403 N.2 1 noname -0.2497 31 C20 9.5733 -19.6800 1.2703 C.2 1 noname 0.0501 32 C21 8.8282 -15.1180 2.6054 C.3 1 noname 0.0281 33 C22 10.3342 -16.5650 3.8154 C.3 1 noname 0.0281 34 C23 10.0092 -14.1760 2.3125 C.3 1 noname 0.0599 35 C24 11.5172 -15.6650 3.4374 C.3 1 noname 0.0599 36 O4 11.0371 -14.3329 3.2865 O.3 1 noname -0.3786 37 H1 2.7036 -12.0743 2.0330 H 1 noname 0.1507 38 H2 5.5956 -9.4803 0.4800 H 1 noname 0.0641 39 H3 5.3025 -14.4813 1.4691 H 1 noname 0.0648 40 H4 3.3335 -8.2582 4.5941 H 1 noname 0.0684 41 H5 5.1865 -7.1512 0.9851 H 1 noname 0.0653 42 H6 -1.1055 -13.3001 1.9902 H 1 noname 0.0535 43 H7 -0.6335 -14.5951 0.8712 H 1 noname 0.0535 44 H8 -0.5355 -14.8542 2.6322 H 1 noname 0.0535 45 H9 2.5675 -17.6541 1.1202 H 1 noname 0.0846 46 H10 6.5424 -16.1401 2.3922 H 1 noname 0.0637 47 H11 4.2424 -18.4702 -0.2367 H 1 noname 0.0629 48 H12 6.0673 -20.0032 -0.4706 H 1 noname 0.0645 49 H13 10.3042 -20.3870 1.1894 H 1 noname 0.1062 50 H14 8.1772 -15.0380 1.7364 H 1 noname 0.0459 51 H15 8.2982 -14.7620 3.4895 H 1 noname 0.0459 52 H16 9.9392 -16.2269 4.7744 H 1 noname 0.0459 53 H17 10.6982 -17.5849 3.9494 H 1 noname 0.0459 54 H18 9.6601 -13.1429 2.3205 H 1 noname 0.0580 55 H19 10.4141 -14.4039 1.3255 H 1 noname 0.0580 56 H20 12.2682 -15.6949 4.2265 H 1 noname 0.0580 57 H21 11.9611 -16.0119 2.5035 H 1 noname 0.0580 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 37 1 7 5 7 2 8 5 8 1 9 6 9 2 10 6 10 1 11 7 11 1 12 7 12 1 13 8 13 2 14 8 38 1 15 9 14 1 16 9 15 1 17 10 16 2 18 10 39 1 19 12 17 2 20 12 40 1 21 13 17 1 22 13 41 1 23 14 18 1 24 15 19 2 25 16 20 1 26 16 19 1 27 17 21 1 28 18 42 1 29 18 43 1 30 18 44 1 31 19 45 1 32 20 22 2 33 20 23 1 34 22 24 1 35 22 46 1 36 23 25 2 37 23 47 1 38 24 26 2 39 24 27 1 40 25 27 1 41 25 48 1 42 26 28 1 43 26 29 1 44 27 30 2 45 28 31 2 46 29 32 1 47 29 33 1 48 30 31 1 49 31 49 1 50 32 34 1 51 32 50 1 52 32 51 1 53 33 35 1 54 33 52 1 55 33 53 1 56 34 36 1 57 34 54 1 58 34 55 1 59 35 36 1 60 35 56 1 61 35 57 1 @SUBSTRUCTURE 1 noname 1