@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50440375 29 31 1 SMALL USER_CHARGES @ATOM 1 O1 3.1858 -7.7111 -1.3265 O.3 1 noname -0.3786 2 C1 4.2277 -8.4580 -0.7045 C.3 1 noname 0.0599 3 C2 3.2327 -6.3080 -1.0875 C.3 1 noname 0.0599 4 C3 5.6087 -7.9150 -1.1144 C.3 1 noname 0.0281 5 C4 4.5857 -5.7769 -1.5764 C.3 1 noname 0.0281 6 N1 5.6587 -6.4899 -0.9424 N.3 1 noname -0.0908 7 C5 6.5927 -5.8269 -0.1743 C.2 1 noname 0.0438 8 N2 6.1566 -4.6768 0.4026 N.2 1 noname -0.2403 9 C6 7.9267 -6.2398 0.0897 C.2 1 noname -0.0138 10 C7 6.8916 -3.9387 1.2607 C.2 1 noname 0.0485 11 C8 8.6686 -5.4648 1.0227 C.2 1 noname 0.0514 12 C9 8.5926 -7.3038 -0.5622 C.2 1 noname -0.0215 13 N3 8.1355 -4.3517 1.5767 N.2 1 noname -0.2505 14 C10 9.9886 -5.8127 1.3638 C.2 1 noname -0.0087 15 C11 9.9136 -7.6468 -0.2262 C.2 1 noname -0.0523 16 C12 10.6066 -6.9107 0.7468 C.2 1 noname -0.0368 17 H1 4.1477 -9.5040 -0.9994 H 1 noname 0.0580 18 H2 4.1217 -8.3870 0.3795 H 1 noname 0.0580 19 H3 3.1207 -6.1069 -0.0204 H 1 noname 0.0580 20 H4 2.4267 -5.8190 -1.6334 H 1 noname 0.0580 21 H5 6.3227 -8.4409 -0.4854 H 1 noname 0.0459 22 H6 5.7947 -8.1610 -2.1604 H 1 noname 0.0459 23 H7 4.6227 -4.7009 -1.4044 H 1 noname 0.0459 24 H8 4.6497 -5.9429 -2.6524 H 1 noname 0.0459 25 H9 6.5075 -3.0887 1.6748 H 1 noname 0.1062 26 H10 8.1386 -7.8268 -1.3082 H 1 noname 0.0630 27 H11 10.5046 -5.2587 2.0468 H 1 noname 0.0645 28 H12 10.3736 -8.4258 -0.6991 H 1 noname 0.0622 29 H13 11.5656 -7.1607 0.9898 H 1 noname 0.0623 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 17 1 5 2 18 1 6 3 5 1 7 3 19 1 8 3 20 1 9 4 6 1 10 4 21 1 11 4 22 1 12 5 6 1 13 5 23 1 14 5 24 1 15 6 7 1 16 7 8 2 17 7 9 1 18 8 10 1 19 9 11 1 20 9 12 2 21 10 13 2 22 10 25 1 23 11 14 2 24 11 13 1 25 12 15 1 26 12 26 1 27 14 16 1 28 14 27 1 29 15 16 2 30 15 28 1 31 16 29 1 @SUBSTRUCTURE 1 noname 1