@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50440361 56 59 1 SMALL USER_CHARGES @ATOM 1 O1 45.1513 -12.7188 -0.6987 O.2 1 noname -0.2533 2 C1 46.0682 -11.8687 -0.7227 C.2 1 noname 0.1246 3 N1 46.3882 -11.2857 0.4593 N.3 1 noname -0.1234 4 N2 46.7062 -11.5137 -1.8686 N.3 1 noname -0.1121 5 C2 47.3391 -10.3327 0.6273 C.2 1 noname -0.0049 6 C3 46.5101 -11.9756 -3.1316 C.2 1 noname -0.0192 7 C4 48.6721 -10.5276 0.2124 C.2 1 noname -0.0239 8 C5 46.9841 -9.1166 1.2383 C.2 1 noname -0.0239 9 N3 47.2001 -11.5636 -4.2235 N.3 1 noname 0.0058 10 C6 45.6291 -12.9586 -3.5625 C.2 1 noname 0.0291 11 C7 49.6230 -9.5066 0.3664 C.2 1 noname -0.0169 12 C8 47.9370 -8.0956 1.3954 C.2 1 noname -0.0169 13 N4 46.8121 -12.2415 -5.2644 N.2 1 noname -0.3044 14 C9 48.1840 -10.6105 -4.2915 C.2 1 noname -0.0222 15 C10 45.8450 -13.1095 -4.9225 C.2 1 noname 0.0308 16 C11 49.2680 -8.2706 0.9545 C.2 1 noname -0.0244 17 C12 48.1770 -9.4535 -3.4784 C.2 1 noname -0.0466 18 C13 49.2440 -10.7665 -5.2124 C.2 1 noname -0.0466 19 C14 45.1540 -14.0545 -5.8294 C.3 1 noname 0.0585 20 C15 50.2009 -7.2175 1.1055 C.2 1 noname 0.0946 21 C16 49.2129 -8.5084 -3.5534 C.2 1 noname -0.0625 22 C17 50.2799 -9.8205 -5.2933 C.2 1 noname -0.0625 23 C18 45.6689 -13.9015 -7.2763 C.3 1 noname -0.0545 24 C19 45.4069 -15.5084 -5.3774 C.3 1 noname -0.0545 25 C20 43.6340 -13.7854 -5.8274 C.3 1 noname -0.0545 26 O2 49.9319 -6.0165 1.6666 O.3 1 noname -0.3325 27 C21 51.5398 -7.1865 0.7216 C.2 1 noname 0.0578 28 C22 50.2748 -8.6874 -4.4573 C.2 1 noname -0.0776 29 C23 51.0768 -5.2985 1.6166 C.2 1 noname 0.0845 30 N5 52.0668 -5.9984 1.0426 N.2 1 noname -0.1937 31 C24 51.3568 -7.6924 -4.5173 C.3 1 noname -0.0059 32 H1 45.8561 -11.5327 1.2323 H 1 noname 0.1385 33 H2 47.3941 -10.8417 -1.7706 H 1 noname 0.1398 34 H3 48.9500 -11.4116 -0.2165 H 1 noname 0.0639 35 H4 46.0260 -8.9646 1.5564 H 1 noname 0.0639 36 H5 44.9650 -13.4855 -2.9955 H 1 noname 0.0674 37 H6 50.5749 -9.6755 0.0415 H 1 noname 0.0630 38 H7 47.6480 -7.2185 1.8304 H 1 noname 0.0630 39 H8 47.4089 -9.2854 -2.8294 H 1 noname 0.0643 40 H9 49.2700 -11.5844 -5.8224 H 1 noname 0.0643 41 H10 49.1898 -7.6854 -2.9484 H 1 noname 0.0626 42 H11 51.0399 -9.9624 -5.9603 H 1 noname 0.0626 43 H12 46.7389 -14.1074 -7.3183 H 1 noname 0.0240 44 H13 45.4869 -12.8864 -7.6333 H 1 noname 0.0240 45 H14 45.1489 -14.6024 -7.9303 H 1 noname 0.0240 46 H15 45.0069 -15.6694 -4.3743 H 1 noname 0.0240 47 H16 46.4769 -15.7194 -5.3723 H 1 noname 0.0240 48 H17 44.9149 -16.1983 -6.0643 H 1 noname 0.0240 49 H18 43.1379 -14.4734 -6.5133 H 1 noname 0.0240 50 H19 43.2229 -13.9324 -4.8273 H 1 noname 0.0240 51 H20 43.4339 -12.7624 -6.1493 H 1 noname 0.0240 52 H21 52.0498 -7.9444 0.2656 H 1 noname 0.0868 53 H22 51.1748 -4.3464 1.9707 H 1 noname 0.1124 54 H23 52.1037 -7.9663 -5.2642 H 1 noname 0.0279 55 H24 50.9418 -6.7174 -4.7782 H 1 noname 0.0279 56 H25 51.8437 -7.6243 -3.5443 H 1 noname 0.0279 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 32 1 6 4 6 1 7 4 33 1 8 5 7 2 9 5 8 1 10 6 9 1 11 6 10 2 12 7 11 1 13 7 34 1 14 8 12 2 15 8 35 1 16 9 13 1 17 9 14 1 18 10 15 1 19 10 36 1 20 11 16 2 21 11 37 1 22 12 16 1 23 12 38 1 24 13 15 2 25 14 17 2 26 14 18 1 27 15 19 1 28 16 20 1 29 17 21 1 30 17 39 1 31 18 22 2 32 18 40 1 33 19 23 1 34 19 24 1 35 19 25 1 36 20 26 1 37 20 27 2 38 21 28 2 39 21 41 1 40 22 28 1 41 22 42 1 42 23 43 1 43 23 44 1 44 23 45 1 45 24 46 1 46 24 47 1 47 24 48 1 48 25 49 1 49 25 50 1 50 25 51 1 51 26 29 1 52 27 30 1 53 27 52 1 54 28 31 1 55 29 30 2 56 29 53 1 57 31 54 1 58 31 55 1 59 31 56 1 @SUBSTRUCTURE 1 noname 1