@MOLECULE DB03772 41 41 1 SMALL USER_CHARGES @ATOM 1 O1 0.3743 0.2079 0.0648 O.3 1 noname -0.3415 2 C1 1.7324 0.0926 -0.4697 C.3 1 noname 0.1838 3 C2 -0.3682 1.4647 -0.0504 C.3 1 noname 0.1098 4 O2 2.4825 -0.8065 0.3337 O.3 1 noname -0.3498 5 C3 2.5225 1.4237 -0.6349 C.3 1 noname 0.1075 6 C4 0.0922 2.4367 -1.1764 C.3 1 noname 0.0853 7 C5 -0.3466 2.1949 1.2940 C.3 1 noname 0.0721 8 C6 1.8599 -2.0826 0.3235 C.3 1 noname 0.0500 9 O3 3.6558 1.2021 -1.4612 O.3 1 noname -0.3876 10 C7 1.6463 2.5607 -1.2476 C.3 1 noname 0.0068 11 O4 -0.4754 3.7195 -0.9557 O.3 1 noname -0.3901 12 O5 -0.9501 1.3778 2.2862 O.3 1 noname -0.3934 13 C8 2.6681 -3.0513 1.1891 C.3 1 noname -0.0295 14 C9 1.9973 -4.4264 1.1781 C.3 1 noname -0.0511 15 C10 2.8055 -5.3951 2.0437 C.3 1 noname -0.0535 16 C11 2.1346 -6.7701 2.0327 C.3 1 noname -0.0561 17 C12 2.9428 -7.7388 2.8984 C.3 1 noname -0.0654 18 H1 1.5806 -0.3639 -1.4478 H 1 noname 0.0950 19 H2 -1.3605 1.1038 -0.3207 H 1 noname 0.0656 20 H3 2.9252 1.7380 0.3280 H 1 noname 0.0654 21 H4 -0.3043 2.1090 -2.1374 H 1 noname 0.0629 22 H5 0.6933 2.3055 1.6015 H 1 noname 0.0591 23 H6 -0.9869 3.0731 1.2115 H 1 noname 0.0591 24 H7 0.8890 -1.9363 0.7969 H 1 noname 0.0567 25 H8 1.9163 -2.4255 -0.7097 H 1 noname 0.0567 26 H9 4.4281 1.0510 -0.9113 H 1 noname 0.2106 27 H10 1.8814 3.4430 -0.6523 H 1 noname 0.0322 28 H11 1.8770 2.5447 -2.3128 H 1 noname 0.0322 29 H12 -0.5464 3.8799 -0.0119 H 1 noname 0.2105 30 H13 -0.7104 1.7024 3.1573 H 1 noname 0.2101 31 H14 3.6380 -3.1706 0.7062 H 1 noname 0.0290 32 H15 2.6108 -2.6814 2.2128 H 1 noname 0.0290 33 H16 1.0273 -4.3071 1.6610 H 1 noname 0.0267 34 H17 2.0546 -4.7963 0.1544 H 1 noname 0.0267 35 H18 3.7754 -5.5143 1.5608 H 1 noname 0.0266 36 H19 2.7481 -5.0252 3.0674 H 1 noname 0.0266 37 H20 1.1647 -6.6509 2.5156 H 1 noname 0.0264 38 H21 2.1920 -7.1401 1.0090 H 1 noname 0.0264 39 H22 2.7623 -7.5224 3.9513 H 1 noname 0.0230 40 H23 2.6376 -8.7622 2.6802 H 1 noname 0.0230 41 H24 4.0044 -7.6219 2.6802 H 1 noname 0.0230 @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 4 8 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 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 2 18 1 19 3 19 1 20 5 20 1 21 6 21 1 22 7 22 1 23 7 23 1 24 8 24 1 25 8 25 1 26 9 26 1 27 10 27 1 28 10 28 1 29 11 29 1 30 12 30 1 31 13 31 1 32 13 32 1 33 14 33 1 34 14 34 1 35 15 35 1 36 15 36 1 37 16 37 1 38 16 38 1 39 17 39 1 40 17 40 1 41 17 41 1 @SUBSTRUCTURE 1 noname 1