@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446149 43 45 1 SMALL USER_CHARGES @ATOM 1 O1 8.8648 -12.9205 -2.8027 O.2 1 noname -0.2922 2 C1 7.8838 -12.4774 -2.1657 C.2 1 noname 0.0281 3 N1 6.6847 -12.9524 -2.5296 N.3 1 noname -0.0838 4 C2 8.0637 -11.5724 -1.0966 C.2 1 noname 0.0337 5 C3 9.2896 -11.1764 -0.5676 C.2 1 noname 0.0019 6 C4 7.1187 -10.9294 -0.2936 C.2 1 noname 0.0578 7 N2 9.0606 -10.3883 0.5033 N.3 1 noname -0.0058 8 N3 10.4926 -11.5483 -1.0376 N.3 1 noname -0.1241 9 N4 7.7797 -10.2523 0.6583 N.2 1 noname -0.3258 10 C5 5.7137 -10.9043 -0.3796 C.2 1 noname 0.0303 11 C6 10.0395 -9.7823 1.3644 C.3 1 noname -0.0114 12 C7 4.9167 -10.6043 -1.4816 C.2 1 noname 0.0154 13 C8 4.8226 -11.1073 0.6803 C.2 1 noname 0.0768 14 C9 10.9045 -10.8602 2.0494 C.3 1 noname -0.0421 15 C10 10.9405 -8.8153 0.5694 C.3 1 noname -0.0421 16 C11 9.3555 -8.9643 2.4804 C.3 1 noname -0.0421 17 C12 3.5906 -10.6742 -1.0595 C.2 1 noname 0.0258 18 C13 5.2336 -10.2482 -2.8055 C.2 1 noname -0.0284 19 O2 3.5396 -10.9812 0.2554 O.3 1 noname -0.3583 20 C14 5.1866 -11.4292 2.0633 C.3 1 noname 0.0521 21 C15 2.5316 -10.4252 -1.9464 C.2 1 noname -0.0075 22 C16 4.1796 -9.9962 -3.7054 C.2 1 noname -0.0513 23 C17 2.8366 -10.0882 -3.2804 C.2 1 noname -0.0438 24 H1 5.8827 -12.6813 -2.0586 H 1 noname 0.1274 25 H2 6.6247 -13.5813 -3.2635 H 1 noname 0.1274 26 H3 10.5476 -12.1303 -1.8135 H 1 noname 0.1256 27 H4 11.3025 -11.2363 -0.6055 H 1 noname 0.1256 28 H5 11.4924 -11.4062 1.3134 H 1 noname 0.0253 29 H6 10.2614 -11.5612 2.5814 H 1 noname 0.0253 30 H7 11.5854 -10.3912 2.7614 H 1 noname 0.0253 31 H8 10.3235 -8.0662 0.0724 H 1 noname 0.0253 32 H9 11.5164 -9.3552 -0.1804 H 1 noname 0.0253 33 H10 11.6334 -8.3133 1.2464 H 1 noname 0.0253 34 H11 10.1065 -8.5102 3.1284 H 1 noname 0.0253 35 H12 8.7435 -8.1752 2.0404 H 1 noname 0.0253 36 H13 8.7175 -9.6152 3.0794 H 1 noname 0.0253 37 H14 6.2036 -10.1742 -3.1134 H 1 noname 0.0630 38 H15 4.2826 -11.5502 2.6604 H 1 noname 0.0301 39 H16 5.7595 -12.3562 2.0864 H 1 noname 0.0301 40 H17 5.7865 -10.6212 2.4834 H 1 noname 0.0301 41 H18 1.5626 -10.4821 -1.6314 H 1 noname 0.0650 42 H19 4.3886 -9.7432 -4.6724 H 1 noname 0.0622 43 H20 2.0815 -9.9021 -3.9413 H 1 noname 0.0623 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 24 1 5 3 25 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 26 1 15 8 27 1 16 10 12 1 17 10 13 2 18 11 14 1 19 11 15 1 20 11 16 1 21 12 17 2 22 12 18 1 23 13 19 1 24 13 20 1 25 14 28 1 26 14 29 1 27 14 30 1 28 15 31 1 29 15 32 1 30 15 33 1 31 16 34 1 32 16 35 1 33 16 36 1 34 17 21 1 35 17 19 1 36 18 22 2 37 18 37 1 38 20 38 1 39 20 39 1 40 20 40 1 41 21 23 2 42 21 41 1 43 22 23 1 44 22 42 1 45 23 43 1 @SUBSTRUCTURE 1 noname 1