@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446166 47 50 1 SMALL USER_CHARGES @ATOM 1 O1 7.5499 -7.5499 1.7729 O.2 1 noname -0.2922 2 C1 6.9629 -6.5840 2.3079 C.2 1 noname 0.0279 3 N1 6.5149 -6.7899 3.5529 N.3 1 noname -0.0838 4 C2 6.8449 -5.3490 1.6320 C.2 1 noname 0.0324 5 C3 7.4529 -5.0359 0.4190 C.2 1 noname 0.0003 6 C4 6.1869 -4.1689 2.0040 C.2 1 noname 0.0551 7 N2 7.1898 -3.7489 0.1351 N.3 1 noname -0.0141 8 N3 8.2028 -5.8669 -0.3278 N.3 1 noname -0.1243 9 N4 6.4498 -3.2389 1.0680 N.2 1 noname -0.3384 10 C5 5.3479 -3.8939 3.1060 C.2 1 noname -0.0221 11 C6 7.6408 -3.0209 -1.0037 C.3 1 noname -0.0144 12 C7 4.3129 -4.7749 3.4870 C.2 1 noname -0.0141 13 C8 5.4988 -2.6789 3.8070 C.2 1 noname -0.0231 14 C9 6.4367 -2.5219 -1.8237 C.3 1 noname -0.0325 15 C10 8.5057 -1.8269 -0.5587 C.3 1 noname -0.0325 16 C11 3.4709 -4.4748 4.5770 C.2 1 noname -0.0315 17 C12 4.6648 -2.3659 4.8930 C.2 1 noname -0.0372 18 C13 6.9147 -1.7239 -3.0456 C.3 1 noname -0.0514 19 C14 8.9846 -1.0269 -1.7796 C.3 1 noname -0.0514 20 C15 3.6508 -3.2588 5.2900 C.2 1 noname -0.0280 21 C16 2.4498 -5.3658 4.9680 C.2 1 noname -0.0464 22 C17 7.7846 -0.5369 -2.6046 C.3 1 noname -0.0531 23 C18 2.8108 -2.9578 6.3820 C.2 1 noname -0.0454 24 C19 1.6188 -5.0567 6.0580 C.2 1 noname -0.0569 25 C20 1.7998 -3.8558 6.7640 C.2 1 noname -0.0568 26 H1 6.0949 -6.0749 4.0520 H 1 noname 0.1274 27 H2 6.6369 -7.6589 3.9650 H 1 noname 0.1274 28 H3 8.3467 -6.7808 -0.0308 H 1 noname 0.1256 29 H4 8.5967 -5.5568 -1.1567 H 1 noname 0.1256 30 H5 8.2487 -3.6599 -1.6467 H 1 noname 0.0527 31 H6 4.1678 -5.6418 2.9641 H 1 noname 0.0636 32 H7 6.2267 -2.0149 3.5360 H 1 noname 0.0629 33 H8 5.8067 -1.8849 -1.2006 H 1 noname 0.0286 34 H9 5.8507 -3.3778 -2.1606 H 1 noname 0.0286 35 H10 7.9227 -1.1739 0.0942 H 1 noname 0.0286 36 H11 9.3726 -2.1939 -0.0087 H 1 noname 0.0286 37 H12 4.8017 -1.4829 5.3890 H 1 noname 0.0629 38 H13 7.4956 -2.3758 -3.7005 H 1 noname 0.0267 39 H14 6.0487 -1.3518 -3.5935 H 1 noname 0.0267 40 H15 9.6186 -1.6598 -2.4016 H 1 noname 0.0267 41 H16 9.5646 -0.1669 -1.4416 H 1 noname 0.0267 42 H17 2.3068 -6.2437 4.4651 H 1 noname 0.0629 43 H18 8.1466 -0.0088 -3.4865 H 1 noname 0.0266 44 H19 7.1856 0.1471 -2.0025 H 1 noname 0.0266 45 H20 2.9278 -2.0868 6.9030 H 1 noname 0.0629 46 H21 0.8828 -5.7057 6.3381 H 1 noname 0.0622 47 H22 1.1948 -3.6347 7.5551 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 26 1 5 3 27 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 28 1 15 8 29 1 16 10 12 2 17 10 13 1 18 11 14 1 19 11 15 1 20 11 30 1 21 12 16 1 22 12 31 1 23 13 17 2 24 13 32 1 25 14 18 1 26 14 33 1 27 14 34 1 28 15 19 1 29 15 35 1 30 15 36 1 31 16 20 1 32 16 21 2 33 17 20 1 34 17 37 1 35 18 22 1 36 18 38 1 37 18 39 1 38 19 22 1 39 19 40 1 40 19 41 1 41 20 23 2 42 21 24 1 43 21 42 1 44 22 43 1 45 22 44 1 46 23 25 1 47 23 45 1 48 24 25 2 49 24 46 1 50 25 47 1 @SUBSTRUCTURE 1 noname 1