@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447876 50 54 1 SMALL USER_CHARGES @ATOM 1 O1 20.1003 -14.2410 -6.1478 O.2 1 noname -0.2824 2 C1 19.3213 -13.6260 -6.9077 C.2 1 noname 0.0667 3 N1 18.8163 -14.1459 -8.0236 N.3 1 noname 0.0817 4 C2 18.8423 -12.3170 -6.7587 C.2 1 noname 0.0214 5 C3 18.0323 -13.2439 -8.6156 C.2 1 noname 0.0739 6 N2 19.0823 -11.4510 -5.7337 N.3 1 noname -0.0104 7 C4 18.0113 -12.0620 -7.8566 C.2 1 noname 0.0619 8 O2 17.5143 -13.4469 -9.7335 O.2 1 noname -0.2850 9 C5 19.8342 -11.6970 -4.6357 C.2 1 noname -0.0419 10 C6 17.3213 -10.8490 -8.1495 C.2 1 noname -0.0147 11 C7 19.4372 -12.6559 -3.6827 C.2 1 noname -0.0478 12 C8 20.9991 -10.9419 -4.4136 C.2 1 noname -0.0478 13 C9 16.2033 -10.6129 -8.9654 C.2 1 noname -0.0236 14 C10 17.6682 -9.5820 -7.6605 C.2 1 noname -0.0808 15 C11 20.2201 -12.8788 -2.5387 C.2 1 noname -0.0310 16 C12 21.7781 -11.1619 -3.2646 C.2 1 noname -0.0310 17 C13 15.9512 -9.2389 -8.9434 C.2 1 noname -0.0830 18 C14 15.3343 -11.4618 -9.6814 C.2 1 noname -0.0371 19 N3 16.8492 -8.6430 -8.1554 N.3 1 noname -0.0528 20 C15 21.3950 -12.1379 -2.3196 C.2 1 noname -0.0241 21 C16 14.8872 -8.6609 -9.6503 C.2 1 noname -0.0434 22 C17 14.2593 -10.9008 -10.3993 C.2 1 noname -0.0536 23 O3 22.1020 -12.4198 -1.1877 O.3 1 noname -0.2778 24 C18 14.0392 -9.5078 -10.3882 C.2 1 noname -0.0511 25 C19 23.2928 -11.7148 -0.8247 C.3 1 noname 0.0695 26 C20 23.8548 -12.3237 0.4692 C.3 1 noname -0.0413 27 N4 24.1857 -13.6966 0.2913 N.3 1 noname -0.0441 28 C21 23.6147 -14.7455 0.9103 C.2 1 noname -0.0485 29 C22 25.1306 -14.1866 -0.5235 C.2 1 noname -0.0711 30 N5 24.1746 -15.8985 0.5054 N.2 1 noname -0.2422 31 C23 25.1176 -15.5665 -0.3885 C.2 1 noname 0.0081 32 H1 19.0092 -15.0318 -8.3656 H 1 noname 0.1407 33 H2 18.6792 -10.5740 -5.7876 H 1 noname 0.1343 34 H3 18.5832 -13.1958 -3.8246 H 1 noname 0.0640 35 H4 21.2861 -10.2329 -5.0906 H 1 noname 0.0640 36 H5 18.4621 -9.3729 -7.0555 H 1 noname 0.0795 37 H6 19.9321 -13.5848 -1.8607 H 1 noname 0.0650 38 H7 22.6230 -10.6089 -3.1206 H 1 noname 0.0650 39 H8 15.4492 -12.4718 -9.6713 H 1 noname 0.0629 40 H9 16.9001 -7.6919 -7.9734 H 1 noname 0.1522 41 H10 14.7262 -7.6539 -9.6243 H 1 noname 0.0642 42 H11 13.6282 -11.5087 -10.9212 H 1 noname 0.0622 43 H12 13.2552 -9.1128 -10.9082 H 1 noname 0.0623 44 H13 24.0398 -11.7957 -1.6156 H 1 noname 0.0588 45 H14 23.0638 -10.6628 -0.6496 H 1 noname 0.0588 46 H15 24.7477 -11.7707 0.7653 H 1 noname 0.0497 47 H16 23.1048 -12.2117 1.2553 H 1 noname 0.0497 48 H17 22.8577 -14.6795 1.5924 H 1 noname 0.1015 49 H18 25.7425 -13.6465 -1.1355 H 1 noname 0.0808 50 H19 25.7245 -16.2194 -0.8845 H 1 noname 0.0853 @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 7 2 8 5 8 2 9 5 7 1 10 6 9 1 11 6 33 1 12 7 10 1 13 9 11 2 14 9 12 1 15 10 13 1 16 10 14 2 17 11 15 1 18 11 34 1 19 12 16 2 20 12 35 1 21 13 17 2 22 13 18 1 23 14 19 1 24 14 36 1 25 15 20 2 26 15 37 1 27 16 20 1 28 16 38 1 29 17 21 1 30 17 19 1 31 18 22 2 32 18 39 1 33 19 40 1 34 20 23 1 35 21 24 2 36 21 41 1 37 22 24 1 38 22 42 1 39 23 25 1 40 24 43 1 41 25 26 1 42 25 44 1 43 25 45 1 44 26 27 1 45 26 46 1 46 26 47 1 47 27 28 1 48 27 29 1 49 28 30 2 50 28 48 1 51 29 31 2 52 29 49 1 53 30 31 1 54 31 50 1 @SUBSTRUCTURE 1 noname 1