@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446171 53 55 1 SMALL USER_CHARGES @ATOM 1 O1 11.3487 -7.7039 3.7140 O.2 1 noname -0.2922 2 C1 10.2487 -7.1769 3.4331 C.2 1 noname 0.0279 3 N1 9.2807 -7.3268 4.3461 N.3 1 noname -0.0838 4 C2 10.0887 -6.4279 2.2462 C.2 1 noname 0.0326 5 C3 11.1126 -6.0868 1.3653 C.2 1 noname 0.0009 6 C4 8.9517 -5.8159 1.7082 C.2 1 noname 0.0553 7 N2 10.6056 -5.2928 0.4004 N.3 1 noname -0.0133 8 N3 12.3965 -6.4668 1.4833 N.3 1 noname -0.1242 9 N4 9.3357 -5.1368 0.6133 N.2 1 noname -0.3378 10 C5 7.6008 -5.8598 2.1173 C.2 1 noname -0.0223 11 C6 11.3135 -4.6958 -0.6985 C.3 1 noname -0.0124 12 C7 6.9737 -7.0757 2.4683 C.2 1 noname -0.0166 13 C8 6.8328 -4.6768 2.1113 C.2 1 noname -0.0227 14 C9 11.9365 -5.7787 -1.6034 C.3 1 noname -0.0421 15 C10 10.3565 -3.8578 -1.5744 C.3 1 noname -0.0421 16 C11 12.4184 -3.7478 -0.1874 C.3 1 noname -0.0421 17 C12 5.6178 -7.1057 2.8533 C.2 1 noname -0.0407 18 C13 5.4808 -4.6938 2.4913 C.2 1 noname -0.0350 19 C14 4.8648 -5.9027 2.8694 C.2 1 noname -0.0200 20 C15 4.9987 -8.3175 3.2203 C.2 1 noname -0.0366 21 C16 3.5098 -5.9336 3.2574 C.2 1 noname -0.0147 22 C17 3.6478 -8.3345 3.6033 C.2 1 noname -0.0255 23 C18 2.8938 -7.1425 3.6254 C.2 1 noname 0.0048 24 O2 1.5788 -7.0835 3.9884 O.3 1 noname -0.2746 25 C19 0.8208 -8.2474 4.3304 C.3 1 noname 0.0531 26 C20 -0.6161 -7.8364 4.6795 C.3 1 noname -0.0319 27 C21 -1.3111 -7.1814 3.4785 C.3 1 noname -0.0632 28 H1 8.4187 -6.9048 4.2261 H 1 noname 0.1274 29 H2 9.4577 -7.8448 5.1471 H 1 noname 0.1274 30 H3 12.6645 -7.0357 2.2243 H 1 noname 0.1256 31 H4 13.0534 -6.1767 0.8324 H 1 noname 0.1256 32 H5 7.5077 -7.9466 2.4394 H 1 noname 0.0636 33 H6 7.2577 -3.7888 1.8373 H 1 noname 0.0629 34 H7 12.4104 -5.3127 -2.4673 H 1 noname 0.0253 35 H8 12.6874 -6.3496 -1.0584 H 1 noname 0.0253 36 H9 11.1564 -6.4587 -1.9493 H 1 noname 0.0253 37 H10 10.9035 -3.4078 -2.4043 H 1 noname 0.0253 38 H11 9.5675 -4.4957 -1.9743 H 1 noname 0.0253 39 H12 9.9045 -3.0658 -0.9763 H 1 noname 0.0253 40 H13 12.8914 -3.2428 -1.0294 H 1 noname 0.0253 41 H14 11.9804 -2.9998 0.4755 H 1 noname 0.0253 42 H15 13.1794 -4.3037 0.3575 H 1 noname 0.0253 43 H16 4.9508 -3.8208 2.4884 H 1 noname 0.0629 44 H17 5.5267 -9.1925 3.2124 H 1 noname 0.0630 45 H18 2.9598 -5.0726 3.2724 H 1 noname 0.0656 46 H19 3.2167 -9.2194 3.8684 H 1 noname 0.0650 47 H20 0.7998 -8.9443 3.4905 H 1 noname 0.0571 48 H21 1.2637 -8.7384 5.1984 H 1 noname 0.0571 49 H22 -1.1781 -8.7233 4.9755 H 1 noname 0.0287 50 H23 -0.5971 -7.1334 5.5115 H 1 noname 0.0287 51 H24 -2.3311 -6.9133 3.7516 H 1 noname 0.0231 52 H25 -0.7702 -6.2803 3.1856 H 1 noname 0.0231 53 H26 -1.3341 -7.8783 2.6396 H 1 noname 0.0231 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 28 1 5 3 29 1 6 4 5 2 7 4 6 1 8 5 7 1 9 5 8 1 10 6 9 2 11 6 10 1 12 7 11 1 13 7 9 1 14 8 30 1 15 8 31 1 16 10 12 2 17 10 13 1 18 11 14 1 19 11 15 1 20 11 16 1 21 12 17 1 22 12 32 1 23 13 18 2 24 13 33 1 25 14 34 1 26 14 35 1 27 14 36 1 28 15 37 1 29 15 38 1 30 15 39 1 31 16 40 1 32 16 41 1 33 16 42 1 34 17 19 1 35 17 20 2 36 18 19 1 37 18 43 1 38 19 21 2 39 20 22 1 40 20 44 1 41 21 23 1 42 21 45 1 43 22 23 2 44 22 46 1 45 23 24 1 46 24 25 1 47 25 26 1 48 25 47 1 49 25 48 1 50 26 27 1 51 26 49 1 52 26 50 1 53 27 51 1 54 27 52 1 55 27 53 1 @SUBSTRUCTURE 1 noname 1