@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446257 49 52 1 SMALL USER_CHARGES @ATOM 1 O1 8.5381 -6.0934 5.7445 O.2 1 noname -0.2530 2 C1 8.1560 -7.1154 5.1315 C.2 1 noname 0.1272 3 N1 6.8249 -7.3604 5.1456 N.3 1 noname -0.1245 4 N2 9.0220 -7.9374 4.4855 N.3 1 noname -0.0876 5 C2 6.2428 -8.4184 4.5396 C.2 1 noname -0.0123 6 C3 10.3620 -7.7714 4.4185 C.2 1 noname 0.0993 7 C4 5.7847 -8.3104 3.2145 C.2 1 noname -0.0280 8 C5 6.0877 -9.6334 5.2316 C.2 1 noname -0.0280 9 N3 11.1050 -6.7913 4.9626 N.2 1 noname -0.1407 10 C6 11.2221 -8.6244 3.7496 C.2 1 noname 0.0701 11 C7 5.1786 -9.4114 2.5855 C.2 1 noname -0.0307 12 C8 5.4817 -10.7325 4.6006 C.2 1 noname -0.0307 13 O2 12.3661 -6.9822 4.6736 O.3 1 noname -0.3212 14 C9 12.4941 -8.1023 3.9246 C.2 1 noname 0.0995 15 C10 5.0055 -10.6324 3.2736 C.2 1 noname -0.0365 16 C11 13.7611 -8.6563 3.3986 C.3 1 noname 0.0762 17 C12 4.4145 -11.7494 2.6386 C.2 1 noname 0.0463 18 C13 13.9881 -10.0823 3.9417 C.3 1 noname -0.0540 19 C14 13.7280 -8.7022 1.8576 C.3 1 noname -0.0540 20 C15 14.9531 -7.7771 3.8327 C.3 1 noname -0.0540 21 C16 3.2784 -11.8264 1.8306 C.2 1 noname 0.0450 22 C17 4.9144 -13.0545 2.6767 C.2 1 noname 0.0486 23 C18 2.2823 -10.9193 1.4267 C.2 1 noname 0.0642 24 C19 3.1663 -13.1434 1.3967 C.2 1 noname 0.1306 25 O3 4.1643 -13.8895 1.9177 O.3 1 noname -0.3401 26 N4 1.3002 -11.3623 0.6006 N.2 1 noname -0.2297 27 N5 2.2272 -9.6462 1.8407 N.3 1 noname -0.1102 28 N6 2.1682 -13.5444 0.5767 N.2 1 noname -0.2015 29 C20 1.2361 -12.6483 0.1687 C.2 1 noname 0.0648 30 H1 6.2558 -6.7343 5.6196 H 1 noname 0.1385 31 H2 8.6469 -8.7074 4.0326 H 1 noname 0.1401 32 H3 5.8987 -7.4343 2.7025 H 1 noname 0.0639 33 H4 6.4187 -9.7204 6.1937 H 1 noname 0.0639 34 H5 10.9710 -9.4664 3.2316 H 1 noname 0.0682 35 H6 4.8725 -9.3163 1.6155 H 1 noname 0.0629 36 H7 5.3816 -11.6065 5.1207 H 1 noname 0.0629 37 H8 14.9361 -10.4713 3.5677 H 1 noname 0.0240 38 H9 14.0200 -10.0682 5.0328 H 1 noname 0.0240 39 H10 13.1850 -10.7453 3.6167 H 1 noname 0.0240 40 H11 14.6750 -9.0902 1.4806 H 1 noname 0.0240 41 H12 12.9220 -9.3522 1.5126 H 1 noname 0.0240 42 H13 13.5750 -7.6991 1.4546 H 1 noname 0.0240 43 H14 15.8811 -8.1931 3.4397 H 1 noname 0.0240 44 H15 14.8321 -6.7621 3.4497 H 1 noname 0.0240 45 H16 15.0181 -7.7421 4.9218 H 1 noname 0.0240 46 H17 5.7515 -13.3424 3.1857 H 1 noname 0.0908 47 H18 1.5102 -9.0721 1.5307 H 1 noname 0.1258 48 H19 2.8872 -9.3031 2.4608 H 1 noname 0.1258 49 H20 0.4820 -12.9423 -0.4532 H 1 noname 0.1063 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 30 1 6 4 6 1 7 4 31 1 8 5 7 2 9 5 8 1 10 6 9 2 11 6 10 1 12 7 11 1 13 7 32 1 14 8 12 2 15 8 33 1 16 9 13 1 17 10 14 2 18 10 34 1 19 11 15 2 20 11 35 1 21 12 15 1 22 12 36 1 23 13 14 1 24 14 16 1 25 15 17 1 26 16 18 1 27 16 19 1 28 16 20 1 29 17 21 1 30 17 22 2 31 18 37 1 32 18 38 1 33 18 39 1 34 19 40 1 35 19 41 1 36 19 42 1 37 20 43 1 38 20 44 1 39 20 45 1 40 21 23 2 41 21 24 1 42 22 25 1 43 22 46 1 44 23 26 1 45 23 27 1 46 24 28 2 47 24 25 1 48 26 29 2 49 27 47 1 50 27 48 1 51 28 29 1 52 29 49 1 @SUBSTRUCTURE 1 noname 1