@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50441913 44 46 1 SMALL USER_CHARGES @ATOM 1 S1 5.5249 -21.4135 -0.9787 S.3 1 noname -0.0740 2 C1 5.4948 -20.4504 0.4553 C.2 1 noname -0.0176 3 C2 4.3398 -20.3465 -1.5616 C.2 1 noname 0.0080 4 N1 6.2408 -20.7654 1.4804 N.2 1 noname -0.2521 5 N2 4.6677 -19.3774 0.4094 N.3 1 noname 0.0024 6 C3 3.9897 -19.3574 -0.7366 C.2 1 noname -0.0529 7 C4 4.5327 -18.4373 1.4945 C.3 1 noname 0.0841 8 C5 2.9816 -18.4733 -1.0745 C.2 1 noname -0.0348 9 C6 5.8117 -17.8222 1.9035 C.2 1 noname 0.0502 10 C7 3.1266 -17.6112 -2.1815 C.2 1 noname -0.0437 11 C8 1.7855 -18.4403 -0.3275 C.2 1 noname -0.0437 12 O1 6.2506 -18.1432 3.0306 O.2 1 noname -0.2900 13 N3 6.5477 -16.9941 1.1025 N.3 1 noname -0.0635 14 C9 2.0965 -16.7192 -2.5275 C.2 1 noname -0.0557 15 C10 0.7554 -17.5482 -0.6744 C.2 1 noname -0.0557 16 C11 7.8667 -16.5731 1.4626 C.3 1 noname 0.0191 17 C12 6.1036 -16.5281 -0.1714 C.3 1 noname 0.0191 18 C13 0.9124 -16.6871 -1.7734 C.2 1 noname -0.0598 19 C14 8.8516 -17.0660 0.3866 C.3 1 noname 0.0191 20 C15 7.0696 -17.0400 -1.2514 C.3 1 noname 0.0191 21 N4 8.4026 -16.6450 -0.9063 N.3 1 noname -0.0694 22 C16 9.1706 -15.9019 -1.7573 C.2 1 noname 0.0410 23 O2 8.7215 -15.5579 -2.8743 O.2 1 noname -0.2963 24 C17 10.5336 -15.4758 -1.4242 C.3 1 noname 0.0097 25 H1 3.9218 -20.4824 -2.4517 H 1 noname 0.0718 26 H2 6.2257 -20.2384 2.2535 H 1 noname 0.1893 27 H3 4.1176 -18.9753 2.3495 H 1 noname 0.0536 28 H4 3.8416 -17.6312 1.2525 H 1 noname 0.0536 29 H5 3.9846 -17.6252 -2.7365 H 1 noname 0.0629 30 H6 1.6605 -19.0633 0.4715 H 1 noname 0.0629 31 H7 2.2105 -16.0951 -3.3275 H 1 noname 0.0622 32 H8 -0.1065 -17.5272 -0.1294 H 1 noname 0.0622 33 H9 7.8976 -15.4830 1.5036 H 1 noname 0.0449 34 H10 8.1856 -16.9621 2.4307 H 1 noname 0.0449 35 H11 5.0965 -16.8511 -0.4113 H 1 noname 0.0449 36 H12 6.1146 -15.4370 -0.1753 H 1 noname 0.0449 37 H13 0.1643 -16.0390 -2.0254 H 1 noname 0.0622 38 H14 8.8766 -18.1570 0.4116 H 1 noname 0.0449 39 H15 9.8466 -16.6980 0.6357 H 1 noname 0.0449 40 H16 7.0166 -18.1291 -1.2863 H 1 noname 0.0449 41 H17 6.7496 -16.6500 -2.2194 H 1 noname 0.0449 42 H18 10.9595 -14.9058 -2.2502 H 1 noname 0.0324 43 H19 10.5115 -14.8478 -0.5332 H 1 noname 0.0324 44 H20 11.1556 -16.3518 -1.2402 H 1 noname 0.0324 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 25 1 7 4 26 1 8 5 7 1 9 5 6 1 10 6 8 1 11 7 9 1 12 7 27 1 13 7 28 1 14 8 10 2 15 8 11 1 16 9 12 2 17 9 13 1 18 10 14 1 19 10 29 1 20 11 15 2 21 11 30 1 22 13 16 1 23 13 17 1 24 14 18 2 25 14 31 1 26 15 18 1 27 15 32 1 28 16 19 1 29 16 33 1 30 16 34 1 31 17 20 1 32 17 35 1 33 17 36 1 34 18 37 1 35 19 21 1 36 19 38 1 37 19 39 1 38 20 21 1 39 20 40 1 40 20 41 1 41 21 22 1 42 22 23 2 43 22 24 1 44 24 42 1 45 24 43 1 46 24 44 1 @SUBSTRUCTURE 1 noname 1