@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446147 46 48 1 SMALL USER_CHARGES @ATOM 1 O1 5.9527 -13.0758 3.4986 O.2 1 noname -0.2922 2 C1 6.8447 -12.8458 2.6566 C.2 1 noname 0.0279 3 N1 7.8806 -13.6978 2.6846 N.3 1 noname -0.0838 4 C2 6.7906 -11.7337 1.7846 C.2 1 noname 0.0327 5 C3 7.8876 -11.1886 1.1126 C.2 1 noname 0.0010 6 C4 5.7235 -10.8696 1.4857 C.2 1 noname 0.0554 7 N2 7.4935 -10.0585 0.4946 N.3 1 noname -0.0123 8 N3 9.1536 -11.6466 1.1267 N.3 1 noname -0.1242 9 N4 6.2345 -9.8795 0.7307 N.2 1 noname -0.3364 10 C5 4.3254 -10.9085 1.7687 C.2 1 noname -0.0091 11 C6 8.2935 -9.1575 -0.2902 C.3 1 noname -0.0123 12 C7 3.6364 -12.0905 2.1457 C.2 1 noname 0.0210 13 C8 3.5634 -9.7185 1.6047 C.2 1 noname -0.0142 14 C9 9.4245 -8.5454 0.5607 C.3 1 noname -0.0421 15 C10 8.8905 -9.8805 -1.5142 C.3 1 noname -0.0421 16 C11 7.4364 -7.9884 -0.8222 C.3 1 noname -0.0421 17 C12 2.2553 -12.0445 2.3868 C.2 1 noname 0.0130 18 C13 2.1773 -9.6804 1.8498 C.2 1 noname -0.0259 19 N5 1.4122 -13.0225 2.7458 N.2 1 noname -0.2408 20 C14 1.5392 -10.8644 2.2458 C.2 1 noname -0.0545 21 C15 0.1961 -12.4474 2.8339 C.2 1 noname -0.0409 22 N6 0.2571 -11.1314 2.5319 N.3 1 noname -0.0382 23 C16 -1.0179 -13.1764 3.2039 C.3 1 noname 0.0425 24 C17 -0.8158 -10.1973 2.5079 C.3 1 noname -0.0595 25 H1 8.6026 -13.6177 2.0477 H 1 noname 0.1274 26 H2 7.8806 -14.4237 3.3277 H 1 noname 0.1274 27 H3 9.3946 -12.4266 1.6437 H 1 noname 0.1256 28 H4 9.8385 -11.1715 0.6327 H 1 noname 0.1256 29 H5 4.1074 -12.9895 2.1978 H 1 noname 0.0653 30 H6 4.0203 -8.8514 1.3148 H 1 noname 0.0630 31 H7 9.9645 -7.7994 -0.0242 H 1 noname 0.0253 32 H8 9.0005 -8.0654 1.4428 H 1 noname 0.0253 33 H9 10.1285 -9.3134 0.8778 H 1 noname 0.0253 34 H10 9.4335 -9.1684 -2.1362 H 1 noname 0.0253 35 H11 9.5795 -10.6634 -1.2002 H 1 noname 0.0253 36 H12 8.0884 -10.3284 -2.1022 H 1 noname 0.0253 37 H13 8.0504 -7.3123 -1.4182 H 1 noname 0.0253 38 H14 6.6274 -8.3743 -1.4442 H 1 noname 0.0253 39 H15 7.0064 -7.4323 0.0128 H 1 noname 0.0253 40 H16 1.6492 -8.8143 1.7378 H 1 noname 0.0643 41 H17 -0.7789 -14.2224 3.3930 H 1 noname 0.0309 42 H18 -1.4459 -12.7364 4.1050 H 1 noname 0.0309 43 H19 -1.7409 -13.1134 2.3910 H 1 noname 0.0309 44 H20 -1.7609 -10.6713 2.7779 H 1 noname 0.0436 45 H21 -0.6149 -9.3922 3.2159 H 1 noname 0.0436 46 H22 -0.9109 -9.7752 1.5069 H 1 noname 0.0436 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 25 1 5 3 26 1 6 4 5 2 7 4 6 1 8 5 7 1 9 5 8 1 10 6 9 2 11 6 10 1 12 7 11 1 13 7 9 1 14 8 27 1 15 8 28 1 16 10 12 2 17 10 13 1 18 11 14 1 19 11 15 1 20 11 16 1 21 12 17 1 22 12 29 1 23 13 18 2 24 13 30 1 25 14 31 1 26 14 32 1 27 14 33 1 28 15 34 1 29 15 35 1 30 15 36 1 31 16 37 1 32 16 38 1 33 16 39 1 34 17 19 1 35 17 20 2 36 18 20 1 37 18 40 1 38 19 21 2 39 20 22 1 40 21 23 1 41 21 22 1 42 22 24 1 43 23 41 1 44 23 42 1 45 23 43 1 46 24 44 1 47 24 45 1 48 24 46 1 @SUBSTRUCTURE 1 noname 1