@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443950 63 67 1 SMALL USER_CHARGES @ATOM 1 O1 16.2370 -18.1325 4.1095 O.3 1 noname -0.3786 2 C1 17.3959 -17.3595 3.7965 C.3 1 noname 0.0599 3 C2 14.9829 -17.4985 3.8575 C.3 1 noname 0.0599 4 C3 17.3439 -16.0244 4.5576 C.3 1 noname 0.0267 5 C4 14.9158 -16.1664 4.6215 C.3 1 noname 0.0267 6 N1 16.0818 -15.4024 4.3156 N.3 1 noname -0.1344 7 C5 15.9908 -14.1593 3.7777 C.2 1 noname -0.0434 8 C6 16.5028 -13.9013 2.4917 C.2 1 noname -0.0375 9 C7 15.3817 -13.1183 4.5007 C.2 1 noname -0.0763 10 C8 16.4037 -12.6143 1.9188 C.2 1 noname -0.0008 11 C9 15.2797 -11.8343 3.9418 C.2 1 noname -0.0475 12 O2 16.8977 -12.3122 0.6798 O.3 1 noname -0.2731 13 C10 15.7737 -11.5812 2.6498 C.2 1 noname -0.0330 14 C11 17.4747 -13.2922 -0.1870 C.3 1 noname 0.0424 15 N2 15.6456 -10.3292 2.1499 N.3 1 noname 0.0332 16 C12 14.9096 -10.0091 1.0599 C.2 1 noname 0.0788 17 N3 14.8646 -8.7131 0.6729 N.2 1 noname -0.2414 18 N4 14.2096 -10.9311 0.3489 N.2 1 noname -0.2547 19 C13 14.1465 -8.3121 -0.4039 C.2 1 noname 0.0405 20 C14 13.4725 -10.5961 -0.7359 C.2 1 noname 0.0110 21 C15 13.4124 -9.2590 -1.1569 C.2 1 noname -0.0409 22 C16 14.1265 -6.9570 -0.7779 C.2 1 noname -0.0044 23 C17 12.6654 -8.8420 -2.2738 C.2 1 noname -0.0298 24 C18 13.3794 -6.5310 -1.8938 C.2 1 noname -0.0097 25 C19 12.6523 -7.4849 -2.6378 C.2 1 noname -0.0467 26 N5 13.4104 -5.2080 -2.2028 N.3 1 noname -0.1404 27 C20 12.7043 -4.5869 -3.2727 C.3 1 noname 0.0113 28 C21 11.2023 -4.4589 -2.9467 C.3 1 noname -0.0374 29 C22 13.2953 -3.1829 -3.4967 C.3 1 noname -0.0374 30 C23 10.4612 -3.7478 -4.0896 C.3 1 noname -0.0518 31 C24 12.5632 -2.4698 -4.6446 C.3 1 noname -0.0518 32 C25 11.0642 -2.3558 -4.3326 C.3 1 noname -0.0532 33 H1 18.2909 -17.9094 4.0875 H 1 noname 0.0579 34 H2 17.4279 -17.1664 2.7236 H 1 noname 0.0579 35 H3 14.1728 -18.1494 4.1856 H 1 noname 0.0579 36 H4 14.8789 -17.3084 2.7885 H 1 noname 0.0579 37 H5 18.1808 -15.3984 4.2426 H 1 noname 0.0458 38 H6 17.4398 -16.2244 5.6256 H 1 noname 0.0458 39 H7 13.9958 -15.6454 4.3456 H 1 noname 0.0458 40 H8 14.8938 -16.3724 5.6925 H 1 noname 0.0458 41 H9 16.9457 -14.6582 1.9708 H 1 noname 0.0667 42 H10 15.0117 -13.2943 5.4358 H 1 noname 0.0639 43 H11 14.8337 -11.0872 4.4758 H 1 noname 0.0640 44 H12 18.3576 -13.7331 0.2759 H 1 noname 0.0535 45 H13 16.7456 -14.0731 -0.4110 H 1 noname 0.0535 46 H14 17.7686 -12.8071 -1.1180 H 1 noname 0.0535 47 H15 16.0756 -9.6042 2.6279 H 1 noname 0.1374 48 H16 12.9635 -11.3240 -1.2399 H 1 noname 0.0847 49 H17 14.6584 -6.2780 -0.2318 H 1 noname 0.0662 50 H18 12.1333 -9.5179 -2.8247 H 1 noname 0.0630 51 H19 12.1123 -7.1989 -3.4537 H 1 noname 0.0639 52 H20 13.9753 -4.6389 -1.6577 H 1 noname 0.1284 53 H21 12.8383 -5.1589 -4.1927 H 1 noname 0.0468 54 H22 11.0772 -3.8868 -2.0256 H 1 noname 0.0282 55 H23 10.7612 -5.4459 -2.8066 H 1 noname 0.0282 56 H24 13.1962 -2.5918 -2.5846 H 1 noname 0.0282 57 H25 14.3522 -3.2719 -3.7506 H 1 noname 0.0282 58 H26 10.5412 -4.3438 -4.9996 H 1 noname 0.0267 59 H27 9.4092 -3.6428 -3.8256 H 1 noname 0.0267 60 H28 12.7012 -3.0328 -5.5686 H 1 noname 0.0267 61 H29 12.9812 -1.4708 -4.7716 H 1 noname 0.0267 62 H30 10.9242 -1.7398 -3.4435 H 1 noname 0.0266 63 H31 10.5552 -1.8848 -5.1745 H 1 noname 0.0266 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 33 1 5 2 34 1 6 3 5 1 7 3 35 1 8 3 36 1 9 4 6 1 10 4 37 1 11 4 38 1 12 5 6 1 13 5 39 1 14 5 40 1 15 6 7 1 16 7 8 2 17 7 9 1 18 8 10 1 19 8 41 1 20 9 11 2 21 9 42 1 22 10 12 1 23 10 13 2 24 11 13 1 25 11 43 1 26 12 14 1 27 13 15 1 28 14 44 1 29 14 45 1 30 14 46 1 31 15 16 1 32 15 47 1 33 16 17 2 34 16 18 1 35 17 19 1 36 18 20 2 37 19 21 1 38 19 22 2 39 20 21 1 40 20 48 1 41 21 23 2 42 22 24 1 43 22 49 1 44 23 25 1 45 23 50 1 46 24 26 1 47 24 25 2 48 25 51 1 49 26 27 1 50 26 52 1 51 27 28 1 52 27 29 1 53 27 53 1 54 28 30 1 55 28 54 1 56 28 55 1 57 29 31 1 58 29 56 1 59 29 57 1 60 30 32 1 61 30 58 1 62 30 59 1 63 31 32 1 64 31 60 1 65 31 61 1 66 32 62 1 67 32 63 1 @SUBSTRUCTURE 1 noname 1