@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50445141 45 47 1 SMALL USER_CHARGES @ATOM 1 S1 28.0137 -13.4910 -0.4447 S.3 1 noname -0.1312 2 C1 27.3537 -13.7139 1.1442 C.2 1 noname 0.1164 3 C2 26.5948 -14.2829 -1.0346 C.2 1 noname 0.0982 4 N1 26.1637 -14.3319 1.1852 N.2 1 noname -0.1714 5 N2 27.9476 -13.3209 2.2902 N.3 1 noname -0.0936 6 C3 25.7108 -14.6668 -0.0316 C.2 1 noname 0.0847 7 C4 29.1395 -12.6899 2.3762 C.2 1 noname 0.1372 8 C5 24.4838 -15.3188 -0.2375 C.2 1 noname 0.1224 9 O1 29.8254 -12.3919 1.3723 O.2 1 noname -0.2752 10 C6 29.6464 -12.3399 3.7032 C.3 1 noname 0.0099 11 O2 24.1048 -15.6027 -1.3984 O.2 1 noname -0.2647 12 N3 23.7178 -15.6107 0.8433 N.3 1 noname -0.1294 13 C7 22.5028 -16.2056 0.7824 C.2 1 noname -0.0345 14 C8 21.2798 -15.4816 0.8424 C.2 1 noname 0.0055 15 C9 22.4807 -17.5985 0.5784 C.2 1 noname 0.0143 16 N4 21.2098 -14.1166 1.0744 N.3 1 noname -0.1239 17 C10 20.0838 -16.2155 0.6525 C.2 1 noname -0.0378 18 N5 21.3048 -18.2464 0.4185 N.2 1 noname -0.2962 19 C11 22.1727 -13.3836 1.8474 C.3 1 noname 0.0031 20 C12 20.1338 -13.2896 0.5935 C.3 1 noname 0.0031 21 C13 20.1178 -17.6024 0.4455 C.2 1 noname 0.0190 22 C14 22.8436 -12.3066 0.9815 C.3 1 noname -0.0400 23 C15 20.6947 -12.1716 -0.3023 C.3 1 noname -0.0400 24 N6 18.9888 -18.3023 0.2806 N.3 1 noname -0.1196 25 C16 21.7666 -11.3586 0.4386 C.3 1 noname -0.0508 26 H1 26.4247 -14.4478 -2.0275 H 1 noname 0.0765 27 H2 27.4816 -13.5089 3.1182 H 1 noname 0.1394 28 H3 30.6083 -11.8339 3.6152 H 1 noname 0.0324 29 H4 28.9374 -11.6789 4.2022 H 1 noname 0.0324 30 H5 29.7734 -13.2468 4.2952 H 1 noname 0.0324 31 H6 24.0567 -15.3566 1.7154 H 1 noname 0.1376 32 H7 23.3536 -18.1254 0.5325 H 1 noname 0.0857 33 H8 19.1768 -15.7555 0.7065 H 1 noname 0.0673 34 H9 21.6457 -12.8836 2.6624 H 1 noname 0.0434 35 H10 22.9296 -14.0075 2.3134 H 1 noname 0.0434 36 H11 19.6108 -12.8436 1.4415 H 1 noname 0.0434 37 H12 19.4078 -13.8305 -0.0113 H 1 noname 0.0434 38 H13 23.3665 -12.7746 0.1496 H 1 noname 0.0280 39 H14 23.5565 -11.7436 1.5836 H 1 noname 0.0280 40 H15 19.8837 -11.5086 -0.6052 H 1 noname 0.0280 41 H16 21.1376 -12.6186 -1.1932 H 1 noname 0.0280 42 H17 19.0348 -19.2602 0.1407 H 1 noname 0.1257 43 H18 18.1288 -17.8543 0.2986 H 1 noname 0.1257 44 H19 22.2215 -10.6426 -0.2462 H 1 noname 0.0267 45 H20 21.3046 -10.8186 1.2656 H 1 noname 0.0267 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 26 1 7 4 6 1 8 5 7 1 9 5 27 1 10 6 8 1 11 7 9 2 12 7 10 1 13 8 11 2 14 8 12 1 15 10 28 1 16 10 29 1 17 10 30 1 18 12 13 1 19 12 31 1 20 13 14 2 21 13 15 1 22 14 16 1 23 14 17 1 24 15 18 2 25 15 32 1 26 16 19 1 27 16 20 1 28 17 21 2 29 17 33 1 30 18 21 1 31 19 22 1 32 19 34 1 33 19 35 1 34 20 23 1 35 20 36 1 36 20 37 1 37 21 24 1 38 22 25 1 39 22 38 1 40 22 39 1 41 23 25 1 42 23 40 1 43 23 41 1 44 24 42 1 45 24 43 1 46 25 44 1 47 25 45 1 @SUBSTRUCTURE 1 noname 1