@MOLECULE DB02455 49 52 1 SMALL USER_CHARGES @ATOM 1 S1 3.9830 -6.5925 -1.7857 S.3 1 noname -0.0909 2 C1 3.4359 -5.4139 -0.6895 C.2 1 noname -0.0307 3 N1 2.3444 -4.7938 -0.9123 N.2 1 noname -0.2475 4 N2 4.1982 -5.1188 0.4797 N.3 1 noname -0.0042 5 C2 1.6097 -5.0783 -2.0392 C.3 1 noname 0.0385 6 C3 4.7024 -3.8853 0.7448 C.2 1 noname -0.0095 7 C4 0.3562 -4.2014 -2.0657 C.3 1 noname -0.0454 8 C5 6.0503 -3.5966 0.3862 C.2 1 noname 0.0010 9 C6 3.8475 -2.9069 1.3243 C.2 1 noname -0.0278 10 C7 6.5109 -2.2599 0.5748 C.2 1 noname 0.0105 11 C8 4.2926 -1.5837 1.4459 C.2 1 noname -0.0283 12 C9 5.6267 -1.2203 1.0982 C.2 1 noname -0.0085 13 C10 7.8420 -2.2336 0.2239 C.2 1 noname 0.0883 14 C11 5.9865 0.1866 1.3425 C.2 1 noname 0.0011 15 O1 8.6964 -1.3873 0.4117 O.2 1 noname -0.2589 16 O2 8.2708 -3.3287 -0.4389 O.3 1 noname -0.2185 17 C12 5.6904 0.8872 2.5806 C.2 1 noname 0.0073 18 C13 6.7060 0.9013 0.3264 C.2 1 noname -0.0166 19 C14 6.2348 2.2046 2.7850 C.2 1 noname 0.0159 20 C15 4.8640 0.3520 3.6229 C.2 1 noname -0.0044 21 C16 7.4311 2.0751 0.7203 C.2 1 noname 0.0270 22 C17 6.7692 0.4527 -1.0380 C.2 1 noname -0.0262 23 O3 7.1389 2.6969 1.8962 O.3 1 noname -0.1990 24 C18 5.8721 3.0204 3.9038 C.2 1 noname 0.0661 25 C19 4.4805 1.1365 4.7287 C.2 1 noname 0.0311 26 C20 8.3912 2.6575 -0.1506 C.2 1 noname 0.0077 27 C21 7.6841 1.0673 -1.9302 C.2 1 noname -0.0347 28 C22 4.9425 2.4693 4.8337 C.2 1 noname 0.0805 29 C23 8.5236 2.1142 -1.4640 C.2 1 noname 0.0110 30 O4 4.5188 3.1374 5.8089 O.2 1 noname -0.2999 31 O5 9.4718 2.5781 -2.3175 O.3 1 noname -0.2843 32 H1 4.4625 -7.6255 -1.1183 H 1 noname 0.1104 33 H2 4.3944 -5.8322 1.1672 H 1 noname 0.1362 34 H3 2.2517 -4.7916 -2.8721 H 1 noname 0.0512 35 H4 1.3039 -6.1177 -1.9195 H 1 noname 0.0512 36 H5 0.0440 -3.9830 -1.0445 H 1 noname 0.0249 37 H6 0.5760 -3.2691 -2.5858 H 1 noname 0.0249 38 H7 -0.4443 -4.7276 -2.5858 H 1 noname 0.0249 39 H8 6.7047 -4.3694 -0.0172 H 1 noname 0.0648 40 H9 2.8501 -3.1715 1.6755 H 1 noname 0.0639 41 H10 3.5955 -0.8309 1.8141 H 1 noname 0.0629 42 H11 8.5345 -4.0020 0.1925 H 1 noname 0.2216 43 H12 4.5176 -0.6803 3.5733 H 1 noname 0.0631 44 H13 6.1255 -0.3512 -1.3950 H 1 noname 0.0631 45 H14 6.2864 4.0191 4.0418 H 1 noname 0.0691 46 H15 3.8315 0.7158 5.4968 H 1 noname 0.0663 47 H16 9.0067 3.4946 0.1786 H 1 noname 0.0678 48 H17 7.7416 0.7371 -2.9674 H 1 noname 0.0650 49 H18 10.2065 2.9375 -1.8149 H 1 noname 0.2181 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 1 7 6 8 2 8 6 9 1 9 8 10 1 10 9 11 2 11 10 12 2 12 10 13 1 13 11 12 1 14 12 14 1 15 13 15 2 16 13 16 1 17 14 17 2 18 14 18 1 19 17 19 1 20 17 20 1 21 18 21 2 22 18 22 1 23 19 23 1 24 19 24 2 25 20 25 2 26 21 26 1 27 21 23 1 28 22 27 2 29 24 28 1 30 25 28 1 31 26 29 2 32 27 29 1 33 28 30 2 34 29 31 1 35 1 32 1 36 4 33 1 37 5 34 1 38 5 35 1 39 7 36 1 40 7 37 1 41 7 38 1 42 8 39 1 43 9 40 1 44 11 41 1 45 16 42 1 46 20 43 1 47 22 44 1 48 24 45 1 49 25 46 1 50 26 47 1 51 27 48 1 52 31 49 1 @SUBSTRUCTURE 1 noname 1