@MOLECULE DB03281 44 45 1 SMALL USER_CHARGES @ATOM 1 O1 0.2681 0.2918 -0.0966 O.3 1 noname -0.3413 2 C1 1.6965 0.3577 -0.4192 C.3 1 noname 0.1869 3 C2 -0.5309 1.4799 -0.0553 C.3 1 noname 0.1124 4 O2 2.4019 -0.7595 0.1280 O.3 1 noname -0.3410 5 C3 2.4164 1.6697 -0.0655 C.3 1 noname 0.1334 6 C4 0.0610 2.7217 -0.7818 C.3 1 noname 0.1112 7 C5 -1.9195 1.0906 -0.5825 C.3 1 noname 0.0722 8 C6 1.8504 -2.0440 -0.2767 C.3 1 noname 0.1154 9 O3 2.7074 1.7328 1.3273 O.3 1 noname -0.3849 10 C7 1.5858 2.9128 -0.5071 C.3 1 noname 0.1134 11 O4 -0.5986 3.8952 -0.3348 O.3 1 noname -0.3874 12 O5 -2.4732 0.0780 0.2448 O.3 1 noname -0.3934 13 C8 1.8182 -2.3107 -1.8376 C.3 1 noname 0.0878 14 C9 2.7116 -3.0852 0.4940 C.3 1 noname 0.1125 15 O6 2.1863 3.4350 -1.6853 O.3 1 noname -0.3873 16 O7 0.5452 -1.9501 -2.3532 O.3 1 noname -0.3900 17 C10 2.2018 -3.7084 -2.3505 C.3 1 noname 0.0269 18 O8 3.7899 -3.6313 -0.2863 O.3 1 noname -0.3442 19 C11 1.8151 -4.2212 0.9905 C.3 1 noname 0.0722 20 C12 3.3801 -4.3038 -1.5231 C.3 1 noname 0.1574 21 O9 2.6012 -5.1716 1.6940 O.3 1 noname -0.3934 22 O10 4.5105 -4.4757 -2.3652 O.3 1 noname -0.3678 23 H1 1.6992 0.2434 -1.5032 H 1 noname 0.0951 24 H2 -0.5329 1.7533 0.9999 H 1 noname 0.0657 25 H3 3.4012 1.6742 -0.5326 H 1 noname 0.0682 26 H4 -0.1405 2.6314 -1.8492 H 1 noname 0.0657 27 H5 -2.5788 1.9509 -0.4678 H 1 noname 0.0591 28 H6 -1.7927 0.6278 -1.5612 H 1 noname 0.0591 29 H7 0.8007 -2.0263 0.0163 H 1 noname 0.0660 30 H8 2.7810 0.8427 1.6794 H 1 noname 0.2108 31 H9 1.6607 3.6410 0.3004 H 1 noname 0.0658 32 H10 -0.6077 3.9113 0.6250 H 1 noname 0.2106 33 H11 -2.3449 0.3125 1.1668 H 1 noname 0.2101 34 H12 2.5542 -1.6492 -2.2945 H 1 noname 0.0630 35 H13 3.2373 -2.5892 1.3099 H 1 noname 0.0657 36 H14 2.4724 2.7107 -2.2467 H 1 noname 0.2106 37 H15 -0.0579 -1.7793 -1.6261 H 1 noname 0.2105 38 H16 1.3375 -4.3470 -2.1683 H 1 noname 0.0346 39 H17 2.5718 -3.5687 -3.3662 H 1 noname 0.0346 40 H18 1.1265 -3.8099 1.7286 H 1 noname 0.0591 41 H19 1.4282 -4.7511 0.1200 H 1 noname 0.0591 42 H20 3.0602 -5.2730 -1.1404 H 1 noname 0.0920 43 H21 2.4926 -5.0403 2.6388 H 1 noname 0.2101 44 H22 5.2959 -4.5952 -1.8263 H 1 noname 0.2133 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 3 7 1 7 8 4 1 8 5 9 1 9 5 10 1 10 6 11 1 11 6 10 1 12 7 12 1 13 8 13 1 14 8 14 1 15 10 15 1 16 13 16 1 17 13 17 1 18 14 18 1 19 14 19 1 20 17 20 1 21 18 20 1 22 19 21 1 23 20 22 1 24 2 23 1 25 3 24 1 26 5 25 1 27 6 26 1 28 7 27 1 29 7 28 1 30 8 29 1 31 9 30 1 32 10 31 1 33 11 32 1 34 12 33 1 35 13 34 1 36 14 35 1 37 15 36 1 38 16 37 1 39 17 38 1 40 17 39 1 41 19 40 1 42 19 41 1 43 20 42 1 44 21 43 1 45 22 44 1 @SUBSTRUCTURE 1 noname 1