@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447077 48 51 1 SMALL USER_CHARGES @ATOM 1 O1 25.2307 -4.6753 5.1171 O.2 1 noname -0.2892 2 C1 25.7466 -3.5392 5.0092 C.2 1 noname 0.0613 3 N1 25.9646 -2.9721 3.7772 N.3 1 noname 0.0455 4 C2 26.0926 -2.8541 6.1862 C.2 1 noname 0.0696 5 C3 26.5446 -1.7210 3.7172 C.2 1 noname -0.0043 6 C4 25.5666 -3.7071 2.6132 C.3 1 noname 0.0008 7 C5 26.6676 -1.5800 6.0693 C.2 1 noname -0.0235 8 N2 26.8475 -1.1019 4.8393 N.2 1 noname -0.2255 9 C6 26.8726 -1.0109 2.4682 C.3 1 noname 0.0754 10 N3 27.0745 -0.8100 7.1363 N.3 1 noname -0.1067 11 C7 27.9835 -1.6389 1.7283 C.2 1 noname 0.1367 12 C8 26.9635 -1.1909 8.5154 C.3 1 noname 0.0281 13 C9 27.6965 0.4700 6.9464 C.3 1 noname 0.0281 14 O2 27.6885 -2.1359 0.6183 O.2 1 noname -0.2721 15 N4 29.2795 -1.6249 2.1813 N.3 1 noname -0.1295 16 C10 28.3665 -1.2238 9.1435 C.3 1 noname 0.0599 17 C11 29.1055 0.4381 7.5584 C.3 1 noname 0.0599 18 C12 30.3725 -2.1378 1.5574 C.2 1 noname -0.0157 19 C13 29.6655 -1.0038 3.4134 C.3 1 noname 0.0150 20 O3 29.0194 0.0251 8.9215 O.3 1 noname -0.3786 21 C14 31.5205 -1.8408 2.2925 C.2 1 noname -0.0275 22 C15 30.4875 -2.8768 0.3604 C.2 1 noname -0.0333 23 C16 31.2005 -1.0857 3.4935 C.3 1 noname -0.0126 24 C17 32.7955 -2.2497 1.8685 C.2 1 noname -0.0487 25 C18 31.7585 -3.2968 -0.0764 C.2 1 noname -0.0535 26 C19 32.9084 -2.9837 0.6735 C.2 1 noname -0.0599 27 H1 25.9235 -3.2931 7.0883 H 1 noname 0.0708 28 H2 25.7005 -3.1500 1.6882 H 1 noname 0.0404 29 H3 26.1505 -4.6270 2.5473 H 1 noname 0.0404 30 H4 24.5095 -3.9680 2.6903 H 1 noname 0.0404 31 H5 25.9795 -0.9789 1.8432 H 1 noname 0.0438 32 H6 27.1535 0.0190 2.6903 H 1 noname 0.0438 33 H7 26.4994 -2.1609 8.6735 H 1 noname 0.0459 34 H8 26.3654 -0.4448 9.0395 H 1 noname 0.0459 35 H9 27.7865 0.7611 5.8994 H 1 noname 0.0459 36 H10 27.1065 1.2321 7.4584 H 1 noname 0.0459 37 H11 28.9494 -2.0268 8.6905 H 1 noname 0.0580 38 H12 28.2834 -1.4028 10.2156 H 1 noname 0.0580 39 H13 29.7294 -0.2618 7.0005 H 1 noname 0.0580 40 H14 29.5494 1.4322 7.5085 H 1 noname 0.0580 41 H15 29.2414 -1.5418 4.2625 H 1 noname 0.0443 42 H16 29.3525 0.0412 3.4404 H 1 noname 0.0443 43 H17 29.6654 -3.1137 -0.1925 H 1 noname 0.0639 44 H18 31.6495 -0.0927 3.4585 H 1 noname 0.0330 45 H19 31.5174 -1.6227 4.3885 H 1 noname 0.0330 46 H20 33.6244 -2.0217 2.4186 H 1 noname 0.0626 47 H21 31.8464 -3.8307 -0.9414 H 1 noname 0.0623 48 H22 33.8264 -3.2906 0.3506 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 27 1 8 5 8 2 9 5 9 1 10 6 28 1 11 6 29 1 12 6 30 1 13 7 10 1 14 7 8 1 15 9 11 1 16 9 31 1 17 9 32 1 18 10 12 1 19 10 13 1 20 11 14 2 21 11 15 1 22 12 16 1 23 12 33 1 24 12 34 1 25 13 17 1 26 13 35 1 27 13 36 1 28 15 18 1 29 15 19 1 30 16 20 1 31 16 37 1 32 16 38 1 33 17 20 1 34 17 39 1 35 17 40 1 36 18 21 2 37 18 22 1 38 19 23 1 39 19 41 1 40 19 42 1 41 21 24 1 42 21 23 1 43 22 25 2 44 22 43 1 45 23 44 1 46 23 45 1 47 24 26 2 48 24 46 1 49 25 26 1 50 25 47 1 51 26 48 1 @SUBSTRUCTURE 1 noname 1