@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50448085 56 60 1 SMALL USER_CHARGES @ATOM 1 S1 8.5960 -22.9770 -4.8678 S 1 noname -0.0862 2 O1 8.7360 -22.2160 -6.2567 O.2 1 noname -0.1935 3 O2 7.5750 -24.1739 -4.6337 O.2 1 noname -0.1935 4 N1 8.1950 -21.6990 -3.8448 N.3 1 noname 0.0967 5 C1 10.2069 -23.4779 -4.4617 C.2 1 noname 0.0537 6 C2 7.8970 -21.8149 -2.5298 C.2 1 noname 0.0403 7 C3 11.2558 -22.5429 -4.4567 C.2 1 noname 0.0688 8 C4 10.4958 -24.8138 -4.1337 C.2 1 noname 0.0323 9 C5 7.4760 -20.6699 -1.8308 C.2 1 noname 0.0657 10 C6 7.9979 -23.0268 -1.8198 C.2 1 noname -0.0058 11 N2 12.5127 -22.9399 -4.1366 N.2 1 noname -0.2309 12 C7 11.8067 -25.1958 -3.8067 C.2 1 noname -0.0014 13 O3 7.3769 -19.4809 -2.4898 O.3 1 noname -0.2402 14 N3 7.1749 -20.7669 -0.5118 N.2 1 noname -0.2234 15 C8 7.6809 -23.1178 -0.4448 C.2 1 noname -0.0193 16 C9 12.8186 -24.2228 -3.8156 C.2 1 noname 0.0247 17 C10 6.9559 -18.3109 -1.7867 C.3 1 noname 0.0441 18 C11 7.2609 -21.9247 0.1851 C.2 1 noname 0.0008 19 C12 7.7788 -24.3507 0.2701 C.2 1 noname -0.0193 20 C13 8.1277 -24.3776 1.6431 C.2 1 noname 0.0163 21 C14 7.5308 -25.5896 -0.3697 C.2 1 noname -0.0101 22 C15 8.2277 -25.5935 2.3521 C.2 1 noname 0.0360 23 C16 7.6287 -26.8055 0.3262 C.2 1 noname 0.0020 24 C17 8.5746 -25.6775 3.7241 C.2 1 noname 0.1136 25 C18 7.9776 -26.8134 1.6862 C.2 1 noname 0.0479 26 O4 8.8045 -24.6215 4.3621 O.2 1 noname -0.2690 27 N4 8.6545 -26.9114 4.3411 N.3 1 noname -0.1067 28 N5 8.0706 -27.9643 2.3362 N.2 1 noname -0.2053 29 C19 8.3935 -28.0513 3.6082 C.2 1 noname -0.0199 30 C20 8.9895 -27.0044 5.6601 C.2 1 noname -0.0156 31 N6 8.4514 -29.2872 4.1332 N.3 1 noname -0.1109 32 C21 10.3444 -27.0193 6.0511 C.2 1 noname -0.0260 33 C22 7.9845 -27.0883 6.6461 C.2 1 noname -0.0260 34 C23 10.6893 -27.1183 7.4101 C.2 1 noname -0.0514 35 C24 8.3294 -27.1883 8.0050 C.2 1 noname -0.0514 36 C25 9.6823 -27.2032 8.3861 C.2 1 noname -0.0544 37 H1 8.1540 -20.8130 -4.2367 H 1 noname 0.1507 38 H2 11.0728 -21.5669 -4.6916 H 1 noname 0.0856 39 H3 9.7498 -25.5087 -4.1316 H 1 noname 0.0640 40 H4 8.3218 -23.8568 -2.3127 H 1 noname 0.0648 41 H5 12.0216 -26.1647 -3.5676 H 1 noname 0.0639 42 H6 13.7785 -24.4767 -3.5825 H 1 noname 0.0839 43 H7 6.9348 -17.4699 -2.4796 H 1 noname 0.0535 44 H8 5.9549 -18.4569 -1.3777 H 1 noname 0.0535 45 H9 7.6508 -18.0869 -0.9767 H 1 noname 0.0535 46 H10 7.0038 -21.9167 1.1731 H 1 noname 0.0846 47 H11 8.3256 -23.5056 2.1361 H 1 noname 0.0638 48 H12 7.2627 -25.6195 -1.3546 H 1 noname 0.0629 49 H13 7.4417 -27.6844 -0.1596 H 1 noname 0.0645 50 H14 8.2594 -30.0571 3.5763 H 1 noname 0.1268 51 H15 8.6854 -29.4091 5.0672 H 1 noname 0.1268 52 H16 11.0793 -26.9563 5.3462 H 1 noname 0.0639 53 H17 7.0005 -27.0773 6.3742 H 1 noname 0.0639 54 H18 11.6702 -27.1272 7.6881 H 1 noname 0.0623 55 H19 7.5984 -27.2492 8.7141 H 1 noname 0.0623 56 H20 9.9322 -27.2751 9.3730 H 1 noname 0.0622 @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 38 1 13 8 12 2 14 8 39 1 15 9 13 1 16 9 14 1 17 10 15 2 18 10 40 1 19 11 16 2 20 12 16 1 21 12 41 1 22 13 17 1 23 14 18 2 24 15 19 1 25 15 18 1 26 16 42 1 27 17 43 1 28 17 44 1 29 17 45 1 30 18 46 1 31 19 20 2 32 19 21 1 33 20 22 1 34 20 47 1 35 21 23 2 36 21 48 1 37 22 24 1 38 22 25 2 39 23 25 1 40 23 49 1 41 24 26 2 42 24 27 1 43 25 28 1 44 27 29 1 45 27 30 1 46 28 29 2 47 29 31 1 48 30 32 2 49 30 33 1 50 31 50 1 51 31 51 1 52 32 34 1 53 32 52 1 54 33 35 2 55 33 53 1 56 34 36 2 57 34 54 1 58 35 36 1 59 35 55 1 60 36 56 1 @SUBSTRUCTURE 1 noname 1