@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50440903 51 55 1 SMALL USER_CHARGES @ATOM 1 N1 37.4733 -21.3569 0.0872 N.2 1 noname -0.2510 2 N2 38.0213 -21.9669 1.1022 N.3 1 noname -0.0312 3 C1 36.4912 -21.9299 -0.6657 C.2 1 noname 0.0465 4 C2 37.6773 -23.1948 1.5003 C.2 1 noname 0.0332 5 C3 38.9873 -21.5588 1.9333 C.2 1 noname 0.0106 6 C4 35.9402 -21.1998 -1.7597 C.2 1 noname -0.0298 7 C5 36.0862 -23.2369 -0.2897 C.2 1 noname 0.0431 8 N3 38.4122 -23.5458 2.5643 N.2 1 noname -0.1568 9 C6 36.6802 -23.8868 0.8073 C.2 1 noname 0.0390 10 N4 39.2052 -22.5488 2.8224 N.2 1 noname -0.1640 11 C7 39.6842 -20.2587 1.8744 C.3 1 noname 0.0803 12 C8 36.4112 -19.9028 -2.0616 C.2 1 noname 0.0211 13 C9 34.9151 -21.7028 -2.5927 C.2 1 noname -0.0159 14 C10 40.3982 -20.0997 0.5824 C.2 1 noname -0.0479 15 C11 40.6422 -20.0647 3.0684 C.3 1 noname -0.0513 16 N5 35.8901 -19.1997 -3.0956 N.2 1 noname -0.2585 17 C12 34.3981 -20.9477 -3.6566 C.2 1 noname -0.0262 18 C13 41.4582 -20.9617 0.2234 C.2 1 noname -0.0322 19 C14 40.0132 -19.0816 -0.3165 C.2 1 noname -0.0440 20 C15 34.9040 -19.6577 -3.9096 C.2 1 noname 0.0346 21 C16 42.1172 -20.8157 -1.0125 C.2 1 noname 0.0060 22 C17 40.6641 -18.9266 -1.5515 C.2 1 noname -0.0142 23 N6 34.4480 -18.8586 -4.9276 N.3 1 noname -0.1024 24 C18 41.7131 -19.7906 -1.9055 C.2 1 noname 0.0281 25 C19 43.1721 -21.6637 -1.4004 C.2 1 noname -0.0304 26 C20 33.4119 -19.2866 -5.8156 C.3 1 noname -0.0073 27 C21 35.0190 -17.5606 -5.1095 C.3 1 noname -0.0073 28 N7 42.3431 -19.6516 -3.0994 N.2 1 noname -0.2486 29 C22 43.8001 -21.4886 -2.6444 C.2 1 noname -0.0327 30 C23 43.3611 -20.4585 -3.4914 C.2 1 noname -0.0060 31 H1 35.3592 -23.7308 -0.8056 H 1 noname 0.0647 32 H2 36.3962 -24.8258 1.0864 H 1 noname 0.0661 33 H3 38.9142 -19.4907 1.9634 H 1 noname 0.0430 34 H4 37.1521 -19.4727 -1.5056 H 1 noname 0.0847 35 H5 34.5251 -22.6317 -2.4366 H 1 noname 0.0631 36 H6 41.1272 -19.0896 2.9994 H 1 noname 0.0241 37 H7 40.0771 -20.1056 4.0015 H 1 noname 0.0241 38 H8 41.4072 -20.8427 3.0844 H 1 noname 0.0241 39 H9 33.6571 -21.3407 -4.2366 H 1 noname 0.0656 40 H10 41.7412 -21.7027 0.8674 H 1 noname 0.0632 41 H11 39.2471 -18.4516 -0.0745 H 1 noname 0.0626 42 H12 40.3701 -18.1885 -2.1925 H 1 noname 0.0645 43 H13 43.4881 -22.4126 -0.7824 H 1 noname 0.0630 44 H14 33.1809 -18.5215 -6.5575 H 1 noname 0.0398 45 H15 33.7259 -20.1886 -6.3435 H 1 noname 0.0398 46 H16 32.5029 -19.4985 -5.2505 H 1 noname 0.0398 47 H17 34.5659 -17.0375 -5.9515 H 1 noname 0.0398 48 H18 34.8649 -16.9605 -4.2105 H 1 noname 0.0398 49 H19 36.0899 -17.6515 -5.2975 H 1 noname 0.0398 50 H20 44.5641 -22.1016 -2.9294 H 1 noname 0.0638 51 H21 43.8040 -20.3175 -4.3994 H 1 noname 0.0839 @BOND 1 1 2 1 2 1 3 2 3 2 4 1 4 2 5 1 5 3 6 1 6 3 7 1 7 4 8 2 8 4 9 1 9 5 10 2 10 5 11 1 11 6 12 2 12 6 13 1 13 7 9 2 14 7 31 1 15 8 10 1 16 9 32 1 17 11 14 1 18 11 15 1 19 11 33 1 20 12 16 1 21 12 34 1 22 13 17 2 23 13 35 1 24 14 18 2 25 14 19 1 26 15 36 1 27 15 37 1 28 15 38 1 29 16 20 2 30 17 20 1 31 17 39 1 32 18 21 1 33 18 40 1 34 19 22 2 35 19 41 1 36 20 23 1 37 21 24 1 38 21 25 2 39 22 24 1 40 22 42 1 41 23 26 1 42 23 27 1 43 24 28 2 44 25 29 1 45 25 43 1 46 26 44 1 47 26 45 1 48 26 46 1 49 27 47 1 50 27 48 1 51 27 49 1 52 28 30 1 53 29 30 2 54 29 50 1 55 30 51 1 @SUBSTRUCTURE 1 noname 1