@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447087 48 51 1 SMALL USER_CHARGES @ATOM 1 O1 2.0272 -11.8512 -2.0272 O.2 1 noname -0.2904 2 C1 2.3592 -11.5942 -0.8502 C.2 1 noname 0.0583 3 N1 2.5171 -12.6051 0.0397 N.3 1 noname 0.0400 4 C2 2.5661 -10.2662 -0.4422 C.2 1 noname 0.0684 5 C3 2.8801 -12.3461 1.3246 C.2 1 noname -0.0081 6 C4 2.9471 -10.0322 0.8897 C.2 1 noname -0.0239 7 N2 3.0780 -11.0961 1.6917 N.2 1 noname -0.2268 8 C5 3.0240 -13.4370 2.2957 C.3 1 noname 0.0751 9 N3 3.1900 -8.7782 1.4097 N.3 1 noname -0.1067 10 C6 4.0649 -14.4029 1.9047 C.2 1 noname 0.1367 11 C7 3.0719 -7.5472 0.6778 C.3 1 noname 0.0281 12 C8 3.5929 -8.5952 2.7757 C.3 1 noname 0.0281 13 O2 3.6579 -15.5268 1.5338 O.2 1 noname -0.2721 14 N4 5.4038 -14.1159 1.9918 N.3 1 noname -0.1296 15 C9 2.0629 -6.6271 1.3838 C.3 1 noname 0.0599 16 C10 2.5880 -7.6751 3.4867 C.3 1 noname 0.0599 17 C11 6.4458 -14.9458 1.7188 C.2 1 noname -0.0179 18 C12 5.8858 -12.8519 2.4548 C.3 1 noname 0.0150 19 O3 2.4418 -6.4641 2.7488 O.3 1 noname -0.3786 20 C13 7.6526 -14.3128 2.0188 C.2 1 noname -0.0333 21 C14 6.4587 -16.2647 1.2199 C.2 1 noname -0.0425 22 C15 7.4207 -12.9608 2.5078 C.3 1 noname -0.0123 23 C16 8.8945 -14.9608 1.8539 C.2 1 noname -0.0464 24 C17 7.6867 -16.9276 1.0409 C.2 1 noname -0.0555 25 C18 8.8945 -16.2817 1.3619 C.2 1 noname -0.0652 26 C19 10.1724 -14.3107 2.1829 C.3 1 noname 0.0004 27 H1 2.3661 -13.5190 -0.2442 H 1 noname 0.1386 28 H2 2.4391 -9.5132 -1.1141 H 1 noname 0.0708 29 H3 3.2600 -13.0369 3.2827 H 1 noname 0.0438 30 H4 2.0640 -13.9509 2.3637 H 1 noname 0.0438 31 H5 2.7489 -7.6661 -0.3520 H 1 noname 0.0459 32 H6 4.0429 -7.0501 0.6678 H 1 noname 0.0459 33 H7 3.6619 -9.5261 3.3387 H 1 noname 0.0459 34 H8 4.5739 -8.1181 2.7918 H 1 noname 0.0459 35 H9 1.0669 -7.0691 1.3319 H 1 noname 0.0580 36 H10 2.0479 -5.6541 0.8929 H 1 noname 0.0580 37 H11 1.6230 -8.1781 3.5577 H 1 noname 0.0580 38 H12 2.9469 -7.4461 4.4907 H 1 noname 0.0580 39 H13 5.5038 -12.6298 3.4538 H 1 noname 0.0443 40 H14 5.6018 -12.0559 1.7658 H 1 noname 0.0443 41 H15 5.5917 -16.7486 0.9889 H 1 noname 0.0639 42 H16 7.8876 -12.2238 1.8519 H 1 noname 0.0330 43 H17 7.7846 -12.8518 3.5308 H 1 noname 0.0330 44 H18 7.7006 -17.8835 0.6820 H 1 noname 0.0623 45 H19 9.7784 -16.7776 1.2340 H 1 noname 0.0625 46 H20 10.0234 -13.2867 2.5269 H 1 noname 0.0280 47 H21 10.6744 -14.8737 2.9709 H 1 noname 0.0280 48 H22 10.8104 -14.2907 1.2990 H 1 noname 0.0280 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 27 1 6 4 6 2 7 4 28 1 8 5 7 2 9 5 8 1 10 6 9 1 11 6 7 1 12 8 10 1 13 8 29 1 14 8 30 1 15 9 11 1 16 9 12 1 17 10 13 2 18 10 14 1 19 11 15 1 20 11 31 1 21 11 32 1 22 12 16 1 23 12 33 1 24 12 34 1 25 14 17 1 26 14 18 1 27 15 19 1 28 15 35 1 29 15 36 1 30 16 19 1 31 16 37 1 32 16 38 1 33 17 20 2 34 17 21 1 35 18 22 1 36 18 39 1 37 18 40 1 38 20 23 1 39 20 22 1 40 21 24 2 41 21 41 1 42 22 42 1 43 22 43 1 44 23 25 2 45 23 26 1 46 24 25 1 47 24 44 1 48 25 45 1 49 26 46 1 50 26 47 1 51 26 48 1 @SUBSTRUCTURE 1 noname 1