@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50440879 51 55 1 SMALL USER_CHARGES @ATOM 1 O1 32.9277 -6.4904 -4.1189 O.3 1 noname -0.2766 2 C1 32.6586 -7.6234 -3.4018 C.2 1 noname 0.0032 3 C2 32.1526 -6.0773 -5.2478 C.3 1 noname 0.0423 4 C3 33.4696 -7.9133 -2.2837 C.2 1 noname -0.0201 5 C4 31.6106 -8.5053 -3.7338 C.2 1 noname -0.0242 6 C5 33.2185 -9.0703 -1.5187 C.2 1 noname -0.0276 7 C6 34.5896 -7.0423 -1.8847 C.3 1 noname 0.0101 8 C7 31.3755 -9.6593 -2.9707 C.2 1 noname -0.0310 9 C8 32.1775 -9.9693 -1.8486 C.2 1 noname -0.0425 10 C9 31.9704 -11.1362 -1.0595 C.2 1 noname 0.0455 11 N1 32.4934 -11.1922 0.1984 N.2 1 noname -0.2533 12 C10 31.2564 -12.2772 -1.5075 C.2 1 noname 0.0411 13 N2 32.3503 -12.2412 0.9635 N.3 1 noname -0.0313 14 C11 31.1103 -13.4032 -0.6774 C.2 1 noname 0.0383 15 C12 31.6923 -13.3441 0.5925 C.2 1 noname 0.0309 16 C13 32.7883 -12.4671 2.2075 C.2 1 noname 0.0107 17 N3 31.7233 -14.2421 1.5856 N.2 1 noname -0.1571 18 N4 32.3883 -13.7041 2.5636 N.2 1 noname -0.1640 19 C14 33.5543 -11.5191 3.0416 C.3 1 noname 0.0803 20 C15 34.8363 -11.1440 2.3946 C.2 1 noname -0.0479 21 C16 33.7873 -12.0680 4.4666 C.3 1 noname -0.0513 22 C17 35.0602 -9.8089 1.9977 C.2 1 noname -0.0322 23 C18 35.8432 -12.1060 2.1567 C.2 1 noname -0.0440 24 C19 36.2632 -9.4379 1.3647 C.2 1 noname 0.0060 25 C20 37.0482 -11.7450 1.5307 C.2 1 noname -0.0142 26 C21 37.2622 -10.4158 1.1307 C.2 1 noname 0.0281 27 C22 36.5102 -8.1158 0.9487 C.2 1 noname -0.0304 28 N5 38.4201 -10.0608 0.5188 N.2 1 noname -0.2486 29 C23 37.7191 -7.7868 0.3148 C.2 1 noname -0.0327 30 C24 38.6751 -8.7937 0.1088 C.2 1 noname -0.0060 31 H1 32.5696 -5.1503 -5.6398 H 1 noname 0.0535 32 H2 32.1876 -6.8383 -6.0288 H 1 noname 0.0535 33 H3 31.1176 -5.9013 -4.9508 H 1 noname 0.0535 34 H4 31.0115 -8.3123 -4.5357 H 1 noname 0.0650 35 H5 33.8195 -9.2603 -0.7156 H 1 noname 0.0633 36 H6 34.6945 -6.1872 -2.5546 H 1 noname 0.0280 37 H7 34.4215 -6.6712 -0.8736 H 1 noname 0.0280 38 H8 35.5185 -7.6122 -1.9066 H 1 noname 0.0280 39 H9 30.6014 -10.2663 -3.2406 H 1 noname 0.0630 40 H10 30.8503 -12.3062 -2.4425 H 1 noname 0.0647 41 H11 30.6053 -14.2322 -0.9894 H 1 noname 0.0661 42 H12 32.9283 -10.6310 3.1496 H 1 noname 0.0430 43 H13 34.3342 -11.3340 5.0597 H 1 noname 0.0241 44 H14 32.8262 -12.2570 4.9487 H 1 noname 0.0241 45 H15 34.3552 -12.9990 4.4357 H 1 noname 0.0241 46 H16 34.3352 -9.1079 2.1627 H 1 noname 0.0632 47 H17 35.6962 -13.0770 2.4357 H 1 noname 0.0626 48 H18 37.7652 -12.4519 1.3638 H 1 noname 0.0645 49 H19 35.8111 -7.3867 1.1008 H 1 noname 0.0630 50 H20 37.8991 -6.8307 0.0078 H 1 noname 0.0638 51 H21 39.5611 -8.5737 -0.3471 H 1 noname 0.0839 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 31 1 6 3 32 1 7 3 33 1 8 4 6 1 9 4 7 1 10 5 8 2 11 5 34 1 12 6 9 2 13 6 35 1 14 7 36 1 15 7 37 1 16 7 38 1 17 8 9 1 18 8 39 1 19 9 10 1 20 10 11 2 21 10 12 1 22 11 13 1 23 12 14 2 24 12 40 1 25 13 15 1 26 13 16 1 27 14 15 1 28 14 41 1 29 15 17 2 30 16 18 2 31 16 19 1 32 17 18 1 33 19 20 1 34 19 21 1 35 19 42 1 36 20 22 2 37 20 23 1 38 21 43 1 39 21 44 1 40 21 45 1 41 22 24 1 42 22 46 1 43 23 25 2 44 23 47 1 45 24 26 1 46 24 27 2 47 25 26 1 48 25 48 1 49 26 28 2 50 27 29 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