@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443136 51 53 1 SMALL USER_CHARGES @ATOM 1 O1 18.7424 -24.8953 3.0775 O.2 1 noname -0.2593 2 C1 18.7694 -24.2473 2.0045 C.2 1 noname 0.1184 3 N1 18.8933 -24.8582 0.8015 N.3 1 noname -0.1274 4 C2 18.6663 -22.8532 2.0606 C.2 1 noname 0.0167 5 C3 18.9823 -26.2003 0.6445 C.2 1 noname -0.0183 6 N2 18.6973 -22.0211 1.0026 N.2 1 noname -0.1876 7 N3 18.5163 -22.1391 3.1886 N.3 1 noname 0.0350 8 C4 20.2063 -26.8852 0.8176 C.2 1 noname -0.0185 9 C5 17.8212 -26.9193 0.3046 C.2 1 noname -0.0331 10 C6 18.5632 -20.7740 1.4836 C.2 1 noname 0.0621 11 C7 18.4472 -20.8440 2.8657 C.2 1 noname 0.0075 12 C8 21.3683 -26.2172 1.1366 C.2 1 noname -0.0422 13 C9 20.2453 -28.2853 0.6686 C.2 1 noname -0.0444 14 C10 17.8672 -28.3173 0.1766 C.2 1 noname -0.0561 15 C11 18.3011 -19.8549 3.6908 C.1 1 noname 0.0796 16 C12 21.7893 -26.2031 2.4127 C.2 1 noname -0.0649 17 C13 22.0883 -25.5531 0.0676 C.3 1 noname -0.0275 18 C14 19.0752 -29.0113 0.3757 C.2 1 noname -0.0522 19 N4 18.1711 -18.9848 4.4278 N.1 1 noname -0.1742 20 C15 22.9913 -25.5381 2.8518 C.3 1 noname -0.0344 21 C16 23.5293 -25.1731 0.4437 C.3 1 noname -0.0489 22 C17 19.1061 -30.4873 0.3327 C.3 1 noname 0.0225 23 C18 23.5313 -24.5250 1.8308 C.3 1 noname -0.0495 24 C19 18.5731 -31.1383 1.6328 C.3 1 noname 0.0633 25 O2 17.2430 -30.7112 1.9009 O.3 1 noname -0.3900 26 C20 18.5420 -32.6653 1.4589 C.3 1 noname -0.0360 27 C21 19.4511 -30.7892 2.8479 C.3 1 noname -0.0360 28 H1 18.8893 -24.3052 0.0055 H 1 noname 0.1375 29 H2 18.4572 -22.5051 4.0857 H 1 noname 0.1552 30 H3 16.9361 -26.4292 0.1686 H 1 noname 0.0639 31 H4 18.5512 -19.9199 0.9216 H 1 noname 0.0868 32 H5 21.1272 -28.7863 0.8017 H 1 noname 0.0632 33 H6 17.0151 -28.8313 -0.0513 H 1 noname 0.0626 34 H7 21.2612 -26.6811 3.1038 H 1 noname 0.0578 35 H8 22.1383 -26.2061 -0.8073 H 1 noname 0.0316 36 H9 21.5452 -24.6470 -0.2072 H 1 noname 0.0316 37 H10 22.7853 -25.0120 3.7849 H 1 noname 0.0310 38 H11 23.7533 -26.2961 3.0398 H 1 noname 0.0310 39 H12 23.9273 -24.4740 -0.2922 H 1 noname 0.0270 40 H13 24.1513 -26.0700 0.4617 H 1 noname 0.0270 41 H14 18.5041 -30.8273 -0.5122 H 1 noname 0.0345 42 H15 20.1291 -30.8333 0.1708 H 1 noname 0.0345 43 H16 22.8972 -23.6369 1.8218 H 1 noname 0.0270 44 H17 24.5483 -24.2389 2.1029 H 1 noname 0.0270 45 H18 16.8619 -31.0732 2.7280 H 1 noname 0.2108 46 H19 18.1350 -33.1293 2.3579 H 1 noname 0.0259 47 H20 17.9120 -32.9252 0.6079 H 1 noname 0.0259 48 H21 19.5511 -33.0412 1.2869 H 1 noname 0.0259 49 H22 19.0790 -31.3082 3.7320 H 1 noname 0.0259 50 H23 20.4821 -31.0942 2.6630 H 1 noname 0.0259 51 H24 19.4230 -29.7151 3.0360 H 1 noname 0.0259 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 28 1 6 4 6 2 7 4 7 1 8 5 8 2 9 5 9 1 10 6 10 1 11 7 11 1 12 7 29 1 13 8 12 1 14 8 13 1 15 9 14 2 16 9 30 1 17 10 11 2 18 10 31 1 19 11 15 1 20 12 16 2 21 12 17 1 22 13 18 2 23 13 32 1 24 14 18 1 25 14 33 1 26 15 19 3 27 16 20 1 28 16 34 1 29 17 21 1 30 17 35 1 31 17 36 1 32 18 22 1 33 20 23 1 34 20 37 1 35 20 38 1 36 21 23 1 37 21 39 1 38 21 40 1 39 22 24 1 40 22 41 1 41 22 42 1 42 23 43 1 43 23 44 1 44 24 25 1 45 24 26 1 46 24 27 1 47 25 45 1 48 26 46 1 49 26 47 1 50 26 48 1 51 27 49 1 52 27 50 1 53 27 51 1 @SUBSTRUCTURE 1 noname 1