@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447630 64 68 1 SMALL USER_CHARGES @ATOM 1 S1 8.2372 -22.4019 6.1736 S 1 noname -0.0939 2 O1 7.2991 -21.8479 5.0136 O.2 1 noname -0.1949 3 O2 7.9352 -23.7329 6.9906 O.2 1 noname -0.1949 4 N1 9.7272 -22.6779 5.4386 N.3 1 noname 0.0959 5 C1 8.5462 -21.0948 7.2746 C.2 1 noname 0.0294 6 C2 9.9032 -23.5089 4.3876 C.2 1 noname 0.0433 7 C3 8.7052 -19.7867 6.7806 C.2 1 noname 0.0269 8 C4 8.6431 -21.3288 8.6587 C.2 1 noname 0.0269 9 C5 11.1682 -23.5789 3.7736 C.2 1 noname 0.0743 10 C6 8.8661 -24.3099 3.8726 C.2 1 noname 0.0050 11 C7 8.9551 -18.7196 7.6607 C.2 1 noname 0.0068 12 C8 8.8921 -20.2637 9.5438 C.2 1 noname 0.0068 13 O3 12.1892 -22.8178 4.2586 O.3 1 noname -0.2392 14 N2 11.3481 -24.3969 2.7046 N.2 1 noname -0.2206 15 C9 9.0760 -25.1499 2.7596 C.2 1 noname -0.0147 16 C10 9.0491 -18.9536 9.0478 C.2 1 noname 0.0227 17 C11 13.4732 -22.8758 3.6346 C.3 1 noname 0.0441 18 C12 10.3631 -25.1678 2.1856 C.2 1 noname 0.0113 19 C13 8.0239 -25.9389 2.2276 C.2 1 noname 0.0473 20 C14 9.2790 -17.9675 9.8639 C.1 1 noname 0.0651 21 C15 8.1199 -27.3449 2.0897 C.2 1 noname 0.1038 22 C16 6.8358 -25.3228 1.8197 C.2 1 noname 0.0052 23 N3 9.4830 -17.0975 10.5850 N.1 1 noname -0.1836 24 O4 9.1839 -27.8979 2.4587 O.2 1 noname -0.2739 25 N4 7.0788 -28.1059 1.5747 N.3 1 noname -0.1243 26 C17 5.7587 -26.0598 1.2777 C.2 1 noname -0.0302 27 C18 5.8997 -27.4748 1.1487 C.2 1 noname 0.0014 28 C19 7.2798 -29.5469 1.5077 C.3 1 noname 0.0225 29 C20 4.5586 -25.4267 0.8598 C.2 1 noname 0.0111 30 C21 4.8146 -28.1828 0.5727 C.2 1 noname -0.0224 31 C22 8.3817 -29.9648 0.5137 C.3 1 noname -0.0366 32 C23 7.6337 -30.2178 2.8558 C.3 1 noname -0.0366 33 N5 3.5666 -26.1787 0.3298 N.2 1 noname -0.2780 34 C24 4.2506 -23.9866 0.9388 C.3 1 noname 0.0360 35 C25 3.6535 -27.5137 0.1717 C.2 1 noname 0.0258 36 C26 8.9857 -31.2348 1.1168 C.3 1 noname -0.0517 37 C27 8.9448 -30.9788 2.6238 C.3 1 noname -0.0517 38 N6 2.6224 -28.1777 -0.3671 N.3 1 noname -0.1187 39 H1 10.4982 -22.1939 5.7726 H 1 noname 0.1507 40 H2 8.6381 -19.6127 5.7777 H 1 noname 0.0639 41 H3 8.5301 -22.2738 9.0248 H 1 noname 0.0639 42 H4 7.9450 -24.2768 4.3116 H 1 noname 0.0648 43 H5 9.0661 -17.7765 7.2797 H 1 noname 0.0636 44 H6 8.9580 -20.4556 10.5459 H 1 noname 0.0636 45 H7 14.1541 -22.2087 4.1627 H 1 noname 0.0535 46 H8 13.8672 -23.8928 3.6777 H 1 noname 0.0535 47 H9 13.4001 -22.5567 2.5936 H 1 noname 0.0535 48 H10 10.5650 -25.7598 1.3786 H 1 noname 0.0846 49 H11 6.7648 -24.3107 1.9177 H 1 noname 0.0638 50 H12 6.3957 -30.0808 1.1818 H 1 noname 0.0476 51 H13 4.8446 -29.1867 0.4248 H 1 noname 0.0673 52 H14 7.9607 -30.1678 -0.4711 H 1 noname 0.0283 53 H15 9.1567 -29.2037 0.4278 H 1 noname 0.0283 54 H16 6.8507 -30.9278 3.1229 H 1 noname 0.0283 55 H17 7.7477 -29.4977 3.6659 H 1 noname 0.0283 56 H18 3.3535 -23.8516 1.5439 H 1 noname 0.0296 57 H19 4.0546 -23.6116 -0.0661 H 1 noname 0.0296 58 H20 5.0486 -23.3926 1.3758 H 1 noname 0.0296 59 H21 10.0067 -31.3928 0.7689 H 1 noname 0.0267 60 H22 8.3636 -32.0958 0.8709 H 1 noname 0.0267 61 H23 9.7908 -30.3537 2.9129 H 1 noname 0.0267 62 H24 8.9637 -31.9138 3.1839 H 1 noname 0.0267 63 H25 2.6684 -29.1387 -0.4851 H 1 noname 0.1257 64 H26 1.8274 -27.6916 -0.6371 H 1 noname 0.1257 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 39 1 7 5 7 2 8 5 8 1 9 6 9 2 10 6 10 1 11 7 11 1 12 7 40 1 13 8 12 2 14 8 41 1 15 9 13 1 16 9 14 1 17 10 15 2 18 10 42 1 19 11 16 2 20 11 43 1 21 12 16 1 22 12 44 1 23 13 17 1 24 14 18 2 25 15 19 1 26 15 18 1 27 16 20 1 28 17 45 1 29 17 46 1 30 17 47 1 31 18 48 1 32 19 21 1 33 19 22 2 34 20 23 3 35 21 24 2 36 21 25 1 37 22 26 1 38 22 49 1 39 25 27 1 40 25 28 1 41 26 29 1 42 26 27 2 43 27 30 1 44 28 31 1 45 28 32 1 46 28 50 1 47 29 33 2 48 29 34 1 49 30 35 2 50 30 51 1 51 31 36 1 52 31 52 1 53 31 53 1 54 32 37 1 55 32 54 1 56 32 55 1 57 33 35 1 58 34 56 1 59 34 57 1 60 34 58 1 61 35 38 1 62 36 37 1 63 36 59 1 64 36 60 1 65 37 61 1 66 37 62 1 67 38 63 1 68 38 64 1 @SUBSTRUCTURE 1 noname 1