@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442694 49 53 1 SMALL USER_CHARGES @ATOM 1 O1 26.3218 -3.5534 -2.3975 O.3 1 noname -0.3930 2 C1 26.3097 -4.8304 -1.7745 C.3 1 noname 0.0542 3 C2 27.4257 -5.6984 -2.3734 C.3 1 noname -0.0255 4 C3 26.5197 -4.6623 -0.2613 C.3 1 noname -0.0255 5 C4 27.4687 -7.0694 -1.6814 C.3 1 noname -0.0349 6 C5 26.5667 -6.0353 0.4276 C.3 1 noname -0.0349 7 C6 27.6917 -6.9023 -0.1642 C.3 1 noname 0.0129 8 N1 27.6906 -8.1583 0.5057 N.3 1 noname -0.0998 9 C7 28.6716 -9.0773 0.3728 C.2 1 noname 0.0626 10 N2 29.7366 -8.8333 -0.4341 N.2 1 noname -0.2393 11 C8 28.5905 -10.2913 1.0809 C.2 1 noname -0.0222 12 C9 30.7206 -9.7503 -0.5701 C.2 1 noname 0.0145 13 C10 29.6285 -11.2253 0.9199 C.2 1 noname -0.0461 14 N3 30.6595 -10.9203 0.0939 N.3 1 noname -0.0882 15 C11 31.8826 -9.7302 -1.3381 C.2 1 noname 0.0582 16 N4 31.6865 -11.6563 -0.1820 N.2 1 noname -0.3036 17 C12 32.3745 -8.7171 -2.2131 C.2 1 noname -0.0306 18 C13 32.4546 -10.9712 -1.0500 C.2 1 noname 0.0437 19 C14 31.7855 -7.4300 -2.2631 C.2 1 noname -0.0218 20 C15 33.4715 -8.9721 -3.0681 C.2 1 noname -0.0308 21 C16 32.2644 -6.4339 -3.1370 C.2 1 noname -0.0341 22 C17 33.9605 -7.9900 -3.9451 C.2 1 noname -0.0400 23 C18 33.3634 -6.7169 -3.9900 C.2 1 noname -0.0307 24 C19 31.6634 -5.1588 -3.1760 C.2 1 noname -0.0467 25 C20 33.8414 -5.7228 -4.8680 C.2 1 noname -0.0462 26 C21 32.1474 -4.1747 -4.0549 C.2 1 noname -0.0569 27 C22 33.2333 -4.4567 -4.8990 C.2 1 noname -0.0569 28 H1 25.6237 -2.9423 -2.0815 H 1 noname 0.2104 29 H2 25.3446 -5.3053 -1.9554 H 1 noname 0.0600 30 H3 28.3857 -5.1973 -2.2424 H 1 noname 0.0293 31 H4 27.2407 -5.8383 -3.4384 H 1 noname 0.0293 32 H5 25.6986 -4.0792 0.1556 H 1 noname 0.0293 33 H6 27.4577 -4.1352 -0.0813 H 1 noname 0.0293 34 H7 26.5276 -7.5924 -1.8573 H 1 noname 0.0283 35 H8 28.2817 -7.6494 -2.1173 H 1 noname 0.0283 36 H9 25.6076 -6.5373 0.2957 H 1 noname 0.0283 37 H10 26.7466 -5.8893 1.4937 H 1 noname 0.0283 38 H11 28.6447 -6.3973 0.0087 H 1 noname 0.0468 39 H12 26.9595 -8.3533 1.1118 H 1 noname 0.1299 40 H13 27.7994 -10.4923 1.6940 H 1 noname 0.0670 41 H14 29.6035 -12.1173 1.4139 H 1 noname 0.0815 42 H15 33.3326 -11.3212 -1.4340 H 1 noname 0.0864 43 H16 31.0004 -7.2019 -1.6540 H 1 noname 0.0635 44 H17 33.9275 -9.8851 -3.0700 H 1 noname 0.0629 45 H18 34.7525 -8.2119 -4.5511 H 1 noname 0.0629 46 H19 30.8723 -4.9388 -2.5679 H 1 noname 0.0629 47 H20 34.6314 -5.9138 -5.4870 H 1 noname 0.0629 48 H21 31.7083 -3.2537 -4.0789 H 1 noname 0.0622 49 H22 33.5823 -3.7397 -5.5360 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 28 1 3 2 3 1 4 2 4 1 5 2 29 1 6 3 5 1 7 3 30 1 8 3 31 1 9 4 6 1 10 4 32 1 11 4 33 1 12 5 7 1 13 5 34 1 14 5 35 1 15 6 7 1 16 6 36 1 17 6 37 1 18 7 8 1 19 7 38 1 20 8 9 1 21 8 39 1 22 9 10 2 23 9 11 1 24 10 12 1 25 11 13 2 26 11 40 1 27 12 14 1 28 12 15 2 29 13 14 1 30 13 41 1 31 14 16 1 32 15 17 1 33 15 18 1 34 16 18 2 35 17 19 2 36 17 20 1 37 18 42 1 38 19 21 1 39 19 43 1 40 20 22 2 41 20 44 1 42 21 23 1 43 21 24 2 44 22 23 1 45 22 45 1 46 23 25 2 47 24 26 1 48 24 46 1 49 25 27 1 50 25 47 1 51 26 27 2 52 26 48 1 53 27 49 1 @SUBSTRUCTURE 1 noname 1