@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442164 53 57 1 SMALL USER_CHARGES @ATOM 1 O1 9.9508 -4.6176 2.9605 O.2 1 noname -0.2674 2 C1 9.9698 -5.6185 3.7125 C.2 1 noname 0.1433 3 N1 9.1087 -6.6685 3.5326 N.3 1 noname -0.1260 4 C2 10.9767 -5.6045 4.7866 C.3 1 noname 0.1084 5 C3 8.1467 -6.7914 2.5826 C.2 1 noname -0.0094 6 C4 9.1397 -7.8364 4.3586 C.3 1 noname 0.0150 7 N2 10.4037 -5.5755 6.0896 N.3 1 noname -0.0373 8 C5 7.5256 -8.0324 2.6957 C.2 1 noname -0.0212 9 C6 7.7186 -5.8924 1.5847 C.2 1 noname -0.0271 10 C7 8.0867 -8.8064 3.7906 C.3 1 noname -0.0125 11 N3 10.5986 -6.5144 6.9666 N.2 1 noname -0.3374 12 C8 9.6396 -4.5954 6.6146 C.2 1 noname -0.0705 13 C9 6.4886 -8.4203 1.8317 C.2 1 noname -0.0288 14 C10 6.6816 -6.2684 0.7107 C.2 1 noname -0.0334 15 C11 9.9576 -6.1954 8.1016 C.2 1 noname 0.0119 16 C12 9.3346 -4.9724 7.9126 C.2 1 noname -0.0103 17 C13 9.2156 -3.3574 5.9526 C.3 1 noname 0.0165 18 C14 6.0646 -7.5393 0.8118 C.2 1 noname -0.0364 19 C15 9.9406 -7.0093 9.3176 C.3 1 noname 0.0393 20 C16 5.0096 -7.8913 -0.0631 C.2 1 noname -0.0097 21 C17 4.7535 -9.0952 -0.7270 C.2 1 noname -0.0223 22 C18 3.9495 -7.0512 -0.4201 C.2 1 noname -0.0999 23 C19 5.4295 -10.3222 -0.8590 C.2 1 noname 0.0449 24 C20 3.5525 -8.9452 -1.4150 C.2 1 noname 0.0926 25 N4 3.0845 -7.7022 -1.2200 N.3 1 noname -0.0141 26 N5 4.8554 -11.3021 -1.6009 N.2 1 noname -0.2686 27 N6 6.6314 -10.5691 -0.3220 N.3 1 noname -0.1120 28 N7 3.0164 -9.9471 -2.1489 N.2 1 noname -0.2564 29 C21 1.8845 -7.1731 -1.7670 C.3 1 noname -0.0570 30 C22 3.6644 -11.1350 -2.2339 C.2 1 noname 0.0496 31 H1 11.6146 -4.7265 4.6726 H 1 noname 0.0587 32 H2 11.6047 -6.4894 4.6826 H 1 noname 0.0587 33 H3 10.1246 -8.3054 4.3306 H 1 noname 0.0443 34 H4 8.8776 -7.5854 5.3876 H 1 noname 0.0443 35 H5 8.1466 -4.9734 1.4867 H 1 noname 0.0639 36 H6 7.3246 -9.0363 4.5377 H 1 noname 0.0330 37 H7 8.5536 -9.7203 3.4217 H 1 noname 0.0330 38 H8 6.0446 -9.3313 1.9578 H 1 noname 0.0632 39 H9 6.3836 -5.6063 -0.0082 H 1 noname 0.0629 40 H10 8.7725 -4.4564 8.5887 H 1 noname 0.0659 41 H11 8.6486 -2.7294 6.6406 H 1 noname 0.0293 42 H12 10.0946 -2.8104 5.6107 H 1 noname 0.0293 43 H13 8.5866 -3.5984 5.0947 H 1 noname 0.0293 44 H14 9.3525 -6.5233 10.0977 H 1 noname 0.0296 45 H15 9.5035 -7.9822 9.0927 H 1 noname 0.0296 46 H16 10.9615 -7.1473 9.6737 H 1 noname 0.0296 47 H17 3.8315 -6.0882 -0.1000 H 1 noname 0.0798 48 H18 7.0464 -11.4351 -0.4569 H 1 noname 0.1258 49 H19 7.0964 -9.8841 0.1790 H 1 noname 0.1258 50 H20 1.7344 -6.1391 -1.4530 H 1 noname 0.0436 51 H21 1.9344 -7.2061 -2.8569 H 1 noname 0.0436 52 H22 1.0364 -7.7711 -1.4320 H 1 noname 0.0436 53 H23 3.2654 -11.8980 -2.7818 H 1 noname 0.1062 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 31 1 8 4 32 1 9 5 8 2 10 5 9 1 11 6 10 1 12 6 33 1 13 6 34 1 14 7 11 1 15 7 12 1 16 8 13 1 17 8 10 1 18 9 14 2 19 9 35 1 20 10 36 1 21 10 37 1 22 11 15 2 23 12 16 2 24 12 17 1 25 13 18 2 26 13 38 1 27 14 18 1 28 14 39 1 29 15 19 1 30 15 16 1 31 16 40 1 32 17 41 1 33 17 42 1 34 17 43 1 35 18 20 1 36 19 44 1 37 19 45 1 38 19 46 1 39 20 21 1 40 20 22 2 41 21 23 2 42 21 24 1 43 22 25 1 44 22 47 1 45 23 26 1 46 23 27 1 47 24 28 2 48 24 25 1 49 25 29 1 50 26 30 2 51 27 48 1 52 27 49 1 53 28 30 1 54 29 50 1 55 29 51 1 56 29 52 1 57 30 53 1 @SUBSTRUCTURE 1 noname 1