@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443179 44 48 1 SMALL USER_CHARGES @ATOM 1 S1 28.3893 -27.3079 1.5037 S.3 1 noname -0.1488 2 C1 27.9333 -25.6319 1.5627 C.2 1 noname 0.1126 3 C2 29.9332 -26.7599 0.9548 C.2 1 noname 0.0537 4 N1 28.8812 -24.7549 1.1918 N.2 1 noname -0.1885 5 N2 26.7253 -25.1779 1.9557 N.3 1 noname -0.0921 6 C3 30.0151 -25.3729 0.8448 C.2 1 noname 0.0458 7 C4 31.0340 -27.5708 0.6368 C.2 1 noname 0.0252 8 C5 25.6923 -25.9498 2.3547 C.2 1 noname 0.1408 9 C6 31.1990 -24.7579 0.4119 C.2 1 noname 0.0036 10 C7 32.2399 -26.9728 0.2009 C.2 1 noname -0.0037 11 O1 25.7432 -27.1997 2.3938 O.2 1 noname -0.2727 12 C8 24.4523 -25.2908 2.7628 C.3 1 noname 0.0406 13 C9 32.3088 -25.5627 0.0920 C.2 1 noname -0.0048 14 C10 33.3588 -27.7667 -0.1199 C.2 1 noname 0.0568 15 C11 24.4613 -24.1568 3.7988 C.3 1 noname -0.0043 16 C12 23.8743 -25.5247 4.1608 C.3 1 noname -0.0339 17 N3 34.5547 -27.3366 -0.5428 N.2 1 noname -0.1205 18 N4 33.4437 -29.0986 -0.0629 N.3 1 noname 0.0551 19 C13 23.6043 -22.9748 3.6499 C.2 1 noname -0.0644 20 N5 35.2936 -28.3845 -0.7198 N.2 1 noname -0.0873 21 N6 34.6256 -29.4565 -0.4318 N.2 1 noname -0.1849 22 C14 22.7602 -22.5757 4.7029 C.2 1 noname -0.0465 23 C15 23.6312 -22.2248 2.4600 C.2 1 noname -0.0465 24 C16 21.9432 -21.4417 4.5629 C.2 1 noname -0.0294 25 C17 22.8122 -21.0908 2.3221 C.2 1 noname -0.0294 26 C18 21.9622 -20.6897 3.3681 C.2 1 noname -0.0002 27 O2 21.1972 -19.5787 3.1581 O.3 1 noname -0.2774 28 C19 20.2912 -19.0717 4.1421 C.3 1 noname 0.0423 29 H1 26.5903 -24.2179 1.9538 H 1 noname 0.1394 30 H2 30.9510 -28.5847 0.7269 H 1 noname 0.0645 31 H3 31.2549 -23.7418 0.3329 H 1 noname 0.0646 32 H4 23.7673 -25.2798 1.9149 H 1 noname 0.0404 33 H5 33.1697 -25.1097 -0.2208 H 1 noname 0.0630 34 H6 25.3951 -23.8498 4.2728 H 1 noname 0.0360 35 H7 22.7983 -25.6597 4.2788 H 1 noname 0.0281 36 H8 24.3932 -26.1657 4.8738 H 1 noname 0.0281 37 H9 32.7327 -29.6985 0.2100 H 1 noname 0.1791 38 H10 22.7382 -23.1107 5.5719 H 1 noname 0.0626 39 H11 24.2431 -22.5027 1.6931 H 1 noname 0.0626 40 H12 21.3352 -21.1667 5.3340 H 1 noname 0.0650 41 H13 22.8361 -20.5537 1.4552 H 1 noname 0.0650 42 H14 19.7971 -18.1867 3.7422 H 1 noname 0.0535 43 H15 19.5341 -19.8207 4.3801 H 1 noname 0.0535 44 H16 20.8330 -18.7947 5.0471 H 1 noname 0.0535 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 6 1 8 5 8 1 9 5 29 1 10 6 9 1 11 7 10 2 12 7 30 1 13 8 11 2 14 8 12 1 15 9 13 2 16 9 31 1 17 10 14 1 18 10 13 1 19 12 15 1 20 12 16 1 21 12 32 1 22 13 33 1 23 14 17 2 24 14 18 1 25 15 19 1 26 15 16 1 27 15 34 1 28 16 35 1 29 16 36 1 30 17 20 1 31 18 21 1 32 18 37 1 33 19 22 2 34 19 23 1 35 20 21 2 36 22 24 1 37 22 38 1 38 23 25 2 39 23 39 1 40 24 26 2 41 24 40 1 42 25 26 1 43 25 41 1 44 26 27 1 45 27 28 1 46 28 42 1 47 28 43 1 48 28 44 1 @SUBSTRUCTURE 1 noname 1