@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3712 55 58 1 SMALL USER_CHARGES @ATOM 1 Br1 -3.6861 8.9164 6.0284 Br 1 noname -0.0507 2 C1 -2.6381 7.6294 5.1864 C.2 1 noname -0.0249 3 C2 -3.2201 6.7275 4.2755 C.2 1 noname -0.0323 4 C3 -1.2601 7.5505 5.4615 C.2 1 noname -0.0570 5 C4 -2.4312 5.7535 3.6255 C.2 1 noname -0.0232 6 C5 -0.4721 6.5725 4.8315 C.2 1 noname -0.0547 7 N1 -2.9432 4.8435 2.7575 N.3 1 noname 0.0078 8 C6 -1.0572 5.6755 3.9225 C.2 1 noname -0.0552 9 C7 -3.8313 5.0846 1.7515 C.2 1 noname 0.0600 10 N2 -4.2974 6.3406 1.5226 N.2 1 noname -0.2180 11 C8 -4.2674 4.0316 0.9186 C.2 1 noname 0.0184 12 C9 -5.1704 6.6307 0.5316 C.2 1 noname 0.0598 13 C10 -5.1794 4.3637 -0.1133 C.2 1 noname 0.0103 14 C11 -3.8444 2.6926 1.0636 C.2 1 noname -0.0012 15 N3 -5.6035 5.6387 -0.2772 N.2 1 noname -0.2371 16 C12 -5.6385 3.3487 -0.9693 C.2 1 noname 0.0389 17 C13 -4.3335 1.7156 0.1797 C.2 1 noname 0.0346 18 N4 -5.2045 2.0758 -0.7962 N.2 1 noname -0.2510 19 N5 -3.9305 0.4346 0.3137 N.3 1 noname -0.1080 20 C14 -4.3696 -0.6022 -0.5481 C.3 1 noname 0.0026 21 C15 -3.7376 -1.9342 -0.1161 C.3 1 noname -0.0273 22 C16 -4.1976 -3.0882 -1.0231 C.3 1 noname -0.0005 23 N6 -3.9407 -2.8251 -2.4560 N.3 1 noname -0.3006 24 C17 -2.4937 -2.8401 -2.7560 C.3 1 noname 0.0111 25 C18 -4.6207 -3.8501 -3.2720 C.3 1 noname 0.0111 26 C19 -2.2587 -2.5790 -4.2509 C.3 1 noname 0.0108 27 C20 -4.3868 -3.5831 -4.7660 C.3 1 noname 0.0108 28 N7 -2.9418 -3.6070 -5.0569 N.3 1 noname -0.3037 29 C21 -2.7128 -3.3549 -6.4899 C.3 1 noname -0.0132 30 H1 -4.2232 6.7735 4.0855 H 1 noname 0.0651 31 H2 -0.8242 8.1975 6.1205 H 1 noname 0.0634 32 H3 0.5257 6.5125 5.0366 H 1 noname 0.0623 33 H4 -2.6043 3.9385 2.8325 H 1 noname 0.1357 34 H5 -0.4763 4.9675 3.4726 H 1 noname 0.0639 35 H6 -5.4975 7.5877 0.3957 H 1 noname 0.1062 36 H7 -3.1894 2.4277 1.7997 H 1 noname 0.0664 37 H8 -6.2945 3.5658 -1.7202 H 1 noname 0.0863 38 H9 -3.3115 0.2137 1.0268 H 1 noname 0.1296 39 H10 -4.0726 -0.3762 -1.5741 H 1 noname 0.0433 40 H11 -5.4576 -0.6892 -0.5001 H 1 noname 0.0433 41 H12 -2.6516 -1.8501 -0.1451 H 1 noname 0.0293 42 H13 -4.0406 -2.1552 0.9079 H 1 noname 0.0293 43 H14 -3.6947 -4.0061 -0.7150 H 1 noname 0.0431 44 H15 -5.2717 -3.2181 -0.8720 H 1 noname 0.0431 45 H16 -2.0607 -3.8061 -2.4869 H 1 noname 0.0443 46 H17 -1.9867 -2.0560 -2.1949 H 1 noname 0.0443 47 H18 -5.6938 -3.8191 -3.0790 H 1 noname 0.0443 48 H19 -4.2448 -4.8441 -3.0220 H 1 noname 0.0443 49 H20 -1.1857 -2.6130 -4.4479 H 1 noname 0.0443 50 H21 -2.6358 -1.5860 -4.5039 H 1 noname 0.0443 51 H22 -4.8108 -2.6110 -5.0279 H 1 noname 0.0443 52 H23 -4.8898 -4.3580 -5.3439 H 1 noname 0.0443 53 H24 -3.2109 -4.1229 -7.0829 H 1 noname 0.0394 54 H25 -3.1029 -2.3749 -6.7729 H 1 noname 0.0394 55 H26 -1.6439 -3.3889 -6.7019 H 1 noname 0.0394 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 30 1 6 4 6 2 7 4 31 1 8 5 7 1 9 5 8 2 10 6 8 1 11 6 32 1 12 7 9 1 13 7 33 1 14 8 34 1 15 9 10 2 16 9 11 1 17 10 12 1 18 11 13 1 19 11 14 2 20 12 15 2 21 12 35 1 22 13 16 2 23 13 15 1 24 14 17 1 25 14 36 1 26 16 18 1 27 16 37 1 28 17 19 1 29 17 18 2 30 19 20 1 31 19 38 1 32 20 21 1 33 20 39 1 34 20 40 1 35 21 22 1 36 21 41 1 37 21 42 1 38 22 23 1 39 22 43 1 40 22 44 1 41 23 24 1 42 23 25 1 43 24 26 1 44 24 45 1 45 24 46 1 46 25 27 1 47 25 47 1 48 25 48 1 49 26 28 1 50 26 49 1 51 26 50 1 52 27 28 1 53 27 51 1 54 27 52 1 55 28 29 1 56 29 53 1 57 29 54 1 58 29 55 1 @SUBSTRUCTURE 1 noname 1