@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446169 43 45 1 SMALL USER_CHARGES @ATOM 1 O1 5.7987 -6.7675 3.3358 O.2 1 noname -0.2922 2 C1 5.3837 -5.6505 2.9548 C.2 1 noname 0.0279 3 N1 4.2186 -5.2494 3.4809 N.3 1 noname -0.0838 4 C2 6.0966 -4.9094 1.9869 C.2 1 noname 0.0321 5 C3 7.2045 -5.3704 1.2810 C.2 1 noname -0.0005 6 C4 5.8576 -3.6314 1.4639 C.2 1 noname 0.0549 7 N2 7.5485 -4.4304 0.3850 N.3 1 noname -0.0152 8 N3 7.8055 -6.5623 1.4370 N.3 1 noname -0.1245 9 N4 6.7585 -3.4104 0.4890 N.2 1 noname -0.3392 10 C5 4.9095 -2.6524 1.8320 C.2 1 noname -0.0221 11 C6 8.6124 -4.5013 -0.5568 C.3 1 noname -0.0201 12 C7 4.6805 -2.3154 3.1840 C.2 1 noname -0.0142 13 C8 4.2195 -1.9404 0.8281 C.2 1 noname -0.0231 14 C9 8.0804 -4.4472 -2.0017 C.3 1 noname -0.0292 15 C10 3.7475 -1.3183 3.5340 C.2 1 noname -0.0315 16 C11 3.2885 -0.9434 1.1631 C.2 1 noname -0.0372 17 C12 9.2583 -4.4422 -2.9877 C.3 1 noname -0.0612 18 C13 7.1633 -5.6462 -2.2936 C.3 1 noname -0.0612 19 C14 3.0414 -0.6263 2.5121 C.2 1 noname -0.0280 20 C15 3.5074 -0.9963 4.8861 C.2 1 noname -0.0464 21 C16 2.1094 0.3716 2.8622 C.2 1 noname -0.0454 22 C17 2.5764 -0.0003 5.2221 C.2 1 noname -0.0569 23 C18 1.8784 0.6826 4.2132 C.2 1 noname -0.0568 24 H1 3.8086 -4.4204 3.1979 H 1 noname 0.1274 25 H2 3.7736 -5.8114 4.1339 H 1 noname 0.1274 26 H3 7.4744 -7.1843 2.1060 H 1 noname 0.1256 27 H4 8.5654 -6.8013 0.8851 H 1 noname 0.1256 28 H5 9.1893 -5.4182 -0.4257 H 1 noname 0.0493 29 H6 9.2764 -3.6513 -0.3897 H 1 noname 0.0493 30 H7 5.2004 -2.7973 3.9210 H 1 noname 0.0636 31 H8 4.3854 -2.1503 -0.1578 H 1 noname 0.0629 32 H9 7.5104 -3.5272 -2.1367 H 1 noname 0.0314 33 H10 2.7955 -0.4504 0.4162 H 1 noname 0.0629 34 H11 8.8812 -4.3872 -4.0096 H 1 noname 0.0234 35 H12 9.8932 -3.5772 -2.7956 H 1 noname 0.0234 36 H13 9.8452 -5.3531 -2.8706 H 1 noname 0.0234 37 H14 6.8243 -5.6042 -3.3296 H 1 noname 0.0234 38 H15 7.7043 -6.5781 -2.1286 H 1 noname 0.0234 39 H16 6.2933 -5.6141 -1.6366 H 1 noname 0.0234 40 H17 4.0074 -1.4842 5.6321 H 1 noname 0.0629 41 H18 1.5954 0.8787 2.1392 H 1 noname 0.0629 42 H19 2.4064 0.2287 6.2021 H 1 noname 0.0622 43 H20 1.2034 1.4067 4.4612 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 24 1 5 3 25 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 26 1 15 8 27 1 16 10 12 2 17 10 13 1 18 11 14 1 19 11 28 1 20 11 29 1 21 12 15 1 22 12 30 1 23 13 16 2 24 13 31 1 25 14 17 1 26 14 18 1 27 14 32 1 28 15 19 1 29 15 20 2 30 16 19 1 31 16 33 1 32 17 34 1 33 17 35 1 34 17 36 1 35 18 37 1 36 18 38 1 37 18 39 1 38 19 21 2 39 20 22 1 40 20 40 1 41 21 23 1 42 21 41 1 43 22 23 2 44 22 42 1 45 23 43 1 @SUBSTRUCTURE 1 noname 1