@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3731 45 48 1 SMALL USER_CHARGES @ATOM 1 N1 1.3049 1.2178 2.1755 N.2 1 noname -0.2180 2 C1 0.2948 2.0519 1.8125 C.2 1 noname 0.0599 3 C2 1.2528 -0.1200 1.9915 C.2 1 noname 0.0598 4 N2 0.3868 3.3949 2.0245 N.3 1 noname 0.0068 5 C3 -0.8652 1.5039 1.2225 C.2 1 noname 0.0183 6 N3 0.1547 -0.6670 1.4246 N.2 1 noname -0.2371 7 C4 1.4338 4.0610 2.5786 C.2 1 noname -0.0335 8 C5 -0.8922 0.0989 1.0405 C.2 1 noname 0.0103 9 C6 -1.9732 2.2760 0.8125 C.2 1 noname -0.0012 10 C7 2.7767 3.8130 2.2226 C.2 1 noname -0.0634 11 C8 1.1477 5.0811 3.5046 C.2 1 noname -0.0668 12 C9 -2.0243 -0.4899 0.4536 C.2 1 noname 0.0389 13 C10 -3.0803 1.6380 0.2286 C.2 1 noname 0.0346 14 C11 3.8257 4.5521 2.8057 C.2 1 noname -0.0605 15 C12 2.1867 5.8241 4.0897 C.2 1 noname -0.0650 16 N4 -3.0663 0.2891 0.0716 N.2 1 noname -0.2510 17 N5 -4.1373 2.3741 -0.1693 N.3 1 noname -0.1078 18 C13 3.5216 5.5582 3.7437 C.2 1 noname -0.0880 19 C14 5.2167 4.2651 2.4237 C.3 1 noname -0.0017 20 C15 -5.2824 1.8071 -0.7893 C.3 1 noname 0.0067 21 C16 -6.3125 2.8982 -1.1322 C.3 1 noname 0.0309 22 C17 -5.7755 3.8803 -2.0842 C.2 1 noname -0.0709 23 N6 -5.3205 3.6213 -3.3142 N.3 1 noname -0.0531 24 C18 -5.6275 5.2473 -1.8881 C.2 1 noname 0.0034 25 C19 -4.9075 4.7754 -3.8572 C.2 1 noname -0.0619 26 N7 -5.0885 5.7874 -2.9921 N.2 1 noname -0.2466 27 H1 2.0348 -0.7100 2.2785 H 1 noname 0.1062 28 H2 -0.3902 3.9280 1.7996 H 1 noname 0.1357 29 H3 -1.9783 3.2900 0.9326 H 1 noname 0.0664 30 H4 2.9947 3.0941 1.5316 H 1 noname 0.0642 31 H5 0.1806 5.2841 3.7607 H 1 noname 0.0639 32 H6 -2.0653 -1.4999 0.3126 H 1 noname 0.0863 33 H7 1.9716 6.5582 4.7657 H 1 noname 0.0623 34 H8 -4.1094 3.3351 -0.0392 H 1 noname 0.1296 35 H9 4.2716 6.1012 4.1738 H 1 noname 0.0625 36 H10 5.9147 4.9132 2.9557 H 1 noname 0.0279 37 H11 5.4536 3.2262 2.6607 H 1 noname 0.0279 38 H12 5.3406 4.4232 1.3517 H 1 noname 0.0279 39 H13 -4.9894 1.2821 -1.7012 H 1 noname 0.0436 40 H14 -5.7475 1.0931 -0.1072 H 1 noname 0.0436 41 H15 -7.1875 2.4252 -1.5782 H 1 noname 0.0343 42 H16 -6.6195 3.3982 -0.2121 H 1 noname 0.0343 43 H17 -5.2905 2.7503 -3.7371 H 1 noname 0.1534 44 H18 -5.8825 5.7584 -1.0421 H 1 noname 0.0856 45 H19 -4.5106 4.8704 -4.7931 H 1 noname 0.1013 @BOND 1 1 2 2 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 2 6 3 27 1 7 4 7 1 8 4 28 1 9 5 8 1 10 5 9 2 11 6 8 1 12 7 10 2 13 7 11 1 14 8 12 2 15 9 13 1 16 9 29 1 17 10 14 1 18 10 30 1 19 11 15 2 20 11 31 1 21 12 16 1 22 12 32 1 23 13 17 1 24 13 16 2 25 14 18 2 26 14 19 1 27 15 18 1 28 15 33 1 29 17 20 1 30 17 34 1 31 18 35 1 32 19 36 1 33 19 37 1 34 19 38 1 35 20 21 1 36 20 39 1 37 20 40 1 38 21 22 1 39 21 41 1 40 21 42 1 41 22 23 1 42 22 24 2 43 23 25 1 44 23 43 1 45 24 26 1 46 24 44 1 47 25 26 2 48 25 45 1 @SUBSTRUCTURE 1 noname 1