@MOLECULE DB07209 52 51 1 SMALL USER_CHARGES @ATOM 1 O1 6.3723 -6.3295 3.4637 O.2 1 noname -0.2559 2 C1 5.3954 -6.1459 2.7058 C.2 1 noname 0.1348 3 O2 4.6156 -7.1873 2.3454 O.3 1 noname -0.2189 4 C2 5.0975 -4.8052 2.2105 C.3 1 noname 0.0335 5 C3 3.8616 -4.8570 1.3102 C.3 1 noname -0.0435 6 C4 3.5495 -3.4519 0.7911 C.3 1 noname -0.0459 7 C5 2.3135 -3.5037 -0.1092 C.3 1 noname 0.0062 8 C6 2.0157 -2.1630 -0.6045 C.2 1 noname 0.1346 9 O3 2.5218 -1.7659 -1.6762 O.2 1 noname -0.2985 10 C7 1.1267 -1.2861 0.1520 C.3 1 noname 0.0358 11 C8 0.9835 0.0496 -0.5804 C.3 1 noname 0.0791 12 O4 2.2592 0.6611 -0.7035 O.3 1 noname -0.3885 13 C9 0.1128 0.9085 0.1606 C.2 1 noname -0.0674 14 C10 -0.1585 2.1299 -0.2907 C.2 1 noname -0.0742 15 C11 0.4205 2.5842 -1.5167 C.3 1 noname -0.0168 16 C12 -0.0192 3.9179 -1.7862 C.2 1 noname -0.0859 17 C13 0.3962 4.5465 -2.8822 C.2 1 noname -0.0870 18 C14 1.2826 3.8885 -3.7912 C.3 1 noname -0.0350 19 C15 1.6027 4.8241 -4.9586 C.3 1 noname -0.0498 20 C16 2.5511 4.1201 -5.9312 C.3 1 noname -0.0532 21 C17 2.8713 5.0558 -7.0986 C.3 1 noname -0.0561 22 C18 3.8197 4.3518 -8.0712 C.3 1 noname -0.0654 23 H1 4.2859 -7.6276 3.1321 H 1 noname 0.2213 24 H2 4.8410 -4.2116 3.0880 H 1 noname 0.0372 25 H3 5.9461 -4.5200 1.5887 H 1 noname 0.0372 26 H4 4.1291 -5.4606 0.4429 H 1 noname 0.0272 27 H5 3.0240 -5.1521 1.9422 H 1 noname 0.0272 28 H6 3.2819 -2.8483 1.6584 H 1 noname 0.0271 29 H7 4.3870 -3.1568 0.1591 H 1 noname 0.0271 30 H8 2.5700 -4.0973 -0.9866 H 1 noname 0.0346 31 H9 1.4649 -3.7889 0.5127 H 1 noname 0.0346 32 H10 0.1506 -1.7712 0.1458 H 1 noname 0.0376 33 H11 1.6321 -1.0904 1.0977 H 1 noname 0.0376 34 H12 0.5752 -0.0507 -1.5860 H 1 noname 0.0650 35 H13 2.6174 0.8328 0.1704 H 1 noname 0.2109 36 H14 -0.3598 0.6228 1.1003 H 1 noname 0.0599 37 H15 -0.8289 2.7346 0.3202 H 1 noname 0.0576 38 H16 1.4975 2.6343 -1.3565 H 1 noname 0.0353 39 H17 0.0160 1.9535 -2.3084 H 1 noname 0.0353 40 H18 -0.6933 4.4739 -1.1346 H 1 noname 0.0575 41 H19 0.0249 5.5606 -3.0297 H 1 noname 0.0572 42 H20 2.2037 3.7212 -3.2329 H 1 noname 0.0309 43 H21 0.7222 3.0404 -4.1848 H 1 noname 0.0309 44 H22 0.6682 4.9896 -5.4947 H 1 noname 0.0270 45 H23 2.1497 5.6703 -4.5428 H 1 noname 0.0270 46 H24 3.4857 3.9547 -5.3951 H 1 noname 0.0266 47 H25 2.0042 3.2740 -6.3470 H 1 noname 0.0266 48 H26 1.9367 5.2213 -7.6347 H 1 noname 0.0264 49 H27 3.4182 5.9020 -6.6828 H 1 noname 0.0264 50 H28 4.5694 3.7953 -7.5088 H 1 noname 0.0230 51 H29 3.2521 3.6647 -8.6988 H 1 noname 0.0230 52 H30 4.3131 5.0939 -8.6988 H 1 noname 0.0230 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 2 9 8 10 1 10 10 11 1 11 11 12 1 12 11 13 1 13 13 14 2 14 14 15 1 15 15 16 1 16 16 17 2 17 17 18 1 18 18 19 1 19 19 20 1 20 20 21 1 21 21 22 1 22 3 23 1 23 4 24 1 24 4 25 1 25 5 26 1 26 5 27 1 27 6 28 1 28 6 29 1 29 7 30 1 30 7 31 1 31 10 32 1 32 10 33 1 33 11 34 1 34 12 35 1 35 13 36 1 36 14 37 1 37 15 38 1 38 15 39 1 39 16 40 1 40 17 41 1 41 18 42 1 42 18 43 1 43 19 44 1 44 19 45 1 45 20 46 1 46 20 47 1 47 21 48 1 48 21 49 1 49 22 50 1 50 22 51 1 51 22 52 1 @SUBSTRUCTURE 1 noname 1