@MOLECULE DB02676 45 44 1 SMALL USER_CHARGES @ATOM 1 O1 -4.0463 -2.1761 -5.5630 O.3 1 noname -0.3941 2 C1 -2.9937 -1.4228 -6.1468 C.3 1 noname 0.0659 3 C2 -1.6579 -1.8587 -5.5414 C.3 1 noname 0.0882 4 N1 -1.6791 -1.6289 -4.0977 N.3 1 noname -0.3053 5 C3 -1.4342 -3.3468 -5.8177 C.3 1 noname 0.0659 6 C4 -0.5237 -1.0470 -6.1704 C.3 1 noname 0.0659 7 C5 -0.4027 -2.0455 -3.5191 C.3 1 noname -0.0028 8 O2 -1.4136 -3.5700 -7.2199 O.3 1 noname -0.3941 9 O3 -0.7314 0.3341 -5.9140 O.3 1 noname -0.3941 10 C6 -0.4248 -1.8050 -2.0083 C.3 1 noname -0.0280 11 C7 0.9110 -2.2410 -1.4029 C.3 1 noname -0.0028 12 N2 0.8898 -2.0112 0.0408 N.3 1 noname -0.3053 13 C8 2.1662 -2.4277 0.6193 C.3 1 noname 0.0882 14 C9 2.1440 -2.1872 2.1301 C.3 1 noname 0.0659 15 C10 2.3899 -3.9159 0.3430 C.3 1 noname 0.0659 16 C11 3.3004 -1.6161 -0.0097 C.3 1 noname 0.0659 17 O4 1.0914 -2.9406 2.7140 O.3 1 noname -0.3941 18 O5 3.6297 -4.3205 0.9049 O.3 1 noname -0.3941 19 O6 3.0927 -0.2349 0.2467 O.3 1 noname -0.3941 20 H1 -3.9809 -2.1293 -4.6064 H 1 noname 0.2101 21 H2 -2.9913 -1.6958 -7.2020 H 1 noname 0.0584 22 H3 -3.1770 -0.3896 -5.8516 H 1 noname 0.0584 23 H4 -2.4554 -1.2422 -3.5801 H 1 noname 0.1230 24 H5 -0.4361 -3.6091 -5.4668 H 1 noname 0.0584 25 H6 -2.3025 -3.8930 -5.4490 H 1 noname 0.0584 26 H7 0.4014 -1.3029 -5.6538 H 1 noname 0.0584 27 H8 -0.5913 -1.1552 -7.2529 H 1 noname 0.0584 28 H9 -0.3372 -3.1216 -3.6799 H 1 noname 0.0428 29 H10 0.3508 -1.3838 -3.9464 H 1 noname 0.0428 30 H11 -1.4111 -4.5142 -7.3936 H 1 noname 0.2101 31 H12 -0.7539 0.4837 -4.9659 H 1 noname 0.2101 32 H13 -0.4997 -0.7274 -1.8623 H 1 noname 0.0292 33 H14 -1.1877 -2.4652 -1.5958 H 1 noname 0.0292 34 H15 0.9949 -3.3198 -1.5339 H 1 noname 0.0428 35 H16 1.6828 -1.5820 -1.8005 H 1 noname 0.0428 36 H17 0.1135 -1.6244 0.5584 H 1 noname 0.1230 37 H18 3.0625 -2.5966 2.5507 H 1 noname 0.0584 38 H19 1.8841 -1.1427 2.3020 H 1 noname 0.0584 39 H20 1.6284 -4.4779 0.8836 H 1 noname 0.0584 40 H21 2.5021 -4.0463 -0.7333 H 1 noname 0.0584 41 H22 4.2255 -1.8719 0.5069 H 1 noname 0.0584 42 H23 3.2328 -1.7242 -1.0922 H 1 noname 0.0584 43 H24 1.1568 -2.8938 3.6706 H 1 noname 0.2101 44 H25 3.5685 -4.3005 1.8628 H 1 noname 0.2101 45 H26 3.0702 -0.0853 1.1947 H 1 noname 0.2101 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 5 8 1 8 6 9 1 9 7 10 1 10 10 11 1 11 11 12 1 12 12 13 1 13 13 14 1 14 13 15 1 15 13 16 1 16 14 17 1 17 15 18 1 18 16 19 1 19 1 20 1 20 2 21 1 21 2 22 1 22 4 23 1 23 5 24 1 24 5 25 1 25 6 26 1 26 6 27 1 27 7 28 1 28 7 29 1 29 8 30 1 30 9 31 1 31 10 32 1 32 10 33 1 33 11 34 1 34 11 35 1 35 12 36 1 36 14 37 1 37 14 38 1 38 15 39 1 39 15 40 1 40 16 41 1 41 16 42 1 42 17 43 1 43 18 44 1 44 19 45 1 @SUBSTRUCTURE 1 noname 1