@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50440900 51 55 1 SMALL USER_CHARGES @ATOM 1 O1 5.6737 -16.1197 -4.1003 O.2 1 noname -0.2964 2 C1 5.1527 -17.1547 -4.5772 C.2 1 noname 0.0119 3 N1 4.8176 -17.1537 -5.8901 N.3 1 noname -0.0801 4 C2 4.9277 -18.2866 -3.7542 C.2 1 noname -0.0009 5 C3 5.0286 -16.0376 -6.7390 C.3 1 noname -0.0085 6 C4 5.2856 -18.2656 -2.3891 C.2 1 noname -0.0093 7 C5 4.3436 -19.4666 -4.2641 C.2 1 noname -0.0093 8 C6 5.0686 -19.3835 -1.5681 C.2 1 noname -0.0171 9 C7 4.1306 -20.5855 -3.4401 C.2 1 noname -0.0171 10 C8 4.4905 -20.5725 -2.0720 C.2 1 noname -0.0130 11 C9 4.3045 -21.6954 -1.2090 C.2 1 noname 0.0457 12 N2 4.6894 -21.5994 0.0959 N.2 1 noname -0.2511 13 C10 3.7514 -22.9384 -1.6140 C.2 1 noname 0.0432 14 N3 4.5734 -22.5913 0.9369 N.3 1 noname -0.0313 15 C11 3.6274 -24.0023 -0.7019 C.2 1 noname 0.0387 16 C12 4.0683 -23.7832 0.6050 C.2 1 noname 0.0333 17 C13 4.9143 -22.6723 2.2290 C.2 1 noname 0.0107 18 N4 4.0923 -24.5932 1.6730 N.2 1 noname -0.1569 19 N5 4.6073 -23.9142 2.6540 N.2 1 noname -0.1640 20 C14 5.5153 -21.5902 3.0350 C.3 1 noname 0.0803 21 C15 6.7672 -21.0932 2.4090 C.2 1 noname -0.0479 22 C16 5.7502 -22.0222 4.4980 C.3 1 noname -0.0513 23 C17 6.8211 -19.7782 1.8991 C.2 1 noname -0.0322 24 C18 7.9031 -21.9221 2.2811 C.2 1 noname -0.0440 25 C19 7.9780 -19.3031 1.2521 C.2 1 noname 0.0060 26 C20 9.0670 -21.4541 1.6471 C.2 1 noname -0.0142 27 C21 9.1070 -20.1501 1.1271 C.2 1 noname 0.0281 28 C22 8.0500 -18.0061 0.7091 C.2 1 noname -0.0304 29 N6 10.2209 -19.6970 0.4972 N.2 1 noname -0.2486 30 C23 9.2180 -17.5731 0.0622 C.2 1 noname -0.0327 31 C24 10.3098 -18.4510 -0.0326 C.2 1 noname -0.0060 32 H1 4.4156 -17.9496 -6.2691 H 1 noname 0.1309 33 H2 4.6806 -16.2796 -7.7430 H 1 noname 0.0396 34 H3 4.4736 -15.1746 -6.3670 H 1 noname 0.0396 35 H4 6.0915 -15.7936 -6.7790 H 1 noname 0.0396 36 H5 5.7095 -17.4316 -1.9801 H 1 noname 0.0630 37 H6 4.0686 -19.5266 -5.2451 H 1 noname 0.0630 38 H7 5.3455 -19.3185 -0.5871 H 1 noname 0.0629 39 H8 3.7075 -21.4114 -3.8621 H 1 noname 0.0629 40 H9 3.4394 -23.0873 -2.5729 H 1 noname 0.0647 41 H10 3.2363 -24.9013 -0.9849 H 1 noname 0.0661 42 H11 4.7792 -20.7842 3.0620 H 1 noname 0.0430 43 H12 6.1822 -21.1952 5.0641 H 1 noname 0.0241 44 H13 4.7992 -22.2982 4.9560 H 1 noname 0.0241 45 H14 6.4261 -22.8781 4.5451 H 1 noname 0.0241 46 H15 6.0021 -19.1732 1.9831 H 1 noname 0.0632 47 H16 7.8801 -22.8761 2.6421 H 1 noname 0.0626 48 H17 9.8780 -22.0670 1.5582 H 1 noname 0.0645 49 H18 7.2520 -17.3721 0.7772 H 1 noname 0.0630 50 H19 9.2729 -16.6350 -0.3347 H 1 noname 0.0638 51 H20 11.1667 -18.1539 -0.4986 H 1 noname 0.0839 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 32 1 6 4 6 2 7 4 7 1 8 5 33 1 9 5 34 1 10 5 35 1 11 6 8 1 12 6 36 1 13 7 9 2 14 7 37 1 15 8 10 2 16 8 38 1 17 9 10 1 18 9 39 1 19 10 11 1 20 11 12 2 21 11 13 1 22 12 14 1 23 13 15 2 24 13 40 1 25 14 16 1 26 14 17 1 27 15 16 1 28 15 41 1 29 16 18 2 30 17 19 2 31 17 20 1 32 18 19 1 33 20 21 1 34 20 22 1 35 20 42 1 36 21 23 2 37 21 24 1 38 22 43 1 39 22 44 1 40 22 45 1 41 23 25 1 42 23 46 1 43 24 26 2 44 24 47 1 45 25 27 1 46 25 28 2 47 26 27 1 48 26 48 1 49 27 29 2 50 28 30 1 51 28 49 1 52 29 31 1 53 30 31 2 54 30 50 1 55 31 51 1 @SUBSTRUCTURE 1 noname 1