@MOLECULE 71587531 45 47 1 SMALL USER_CHARGES @ATOM 1 S1 3.1913 2.2579 -0.2779 S 1 noname 0.0082 2 O1 3.9800 1.7965 1.0479 O.2 1 noname -0.1793 3 O2 4.1792 2.1576 -1.5450 O.2 1 noname -0.1793 4 O3 6.8419 5.3861 1.9553 O.3 1 noname -0.2724 5 O4 -2.0728 -3.0603 -0.4130 O.3 1 noname -0.2756 6 O5 7.8975 7.3077 -1.1820 O.3 1 noname -0.3914 7 N1 1.4589 0.2277 0.3067 N.3 1 noname 0.0275 8 N2 0.9519 1.3567 -1.5601 N.2 1 noname -0.1714 9 N3 3.9418 5.8318 -0.9845 N.2 1 noname -0.2574 10 C1 2.6246 4.0049 -0.0798 C.3 1 noname 0.1072 11 C2 1.7945 1.2285 -0.5223 C.2 1 noname 0.0320 12 C3 3.8021 4.8437 -0.0268 C.2 1 noname 0.0126 13 C4 4.7617 4.6595 1.0050 C.2 1 noname 0.0173 14 C5 0.3770 -0.3367 -0.2361 C.2 1 noname -0.0156 15 C6 0.0558 0.3764 -1.4151 C.2 1 noname 0.0169 16 C7 5.8900 5.5273 1.0086 C.2 1 noname 0.0242 17 C8 6.0213 6.5482 0.0151 C.2 1 noname 0.0178 18 C9 4.5971 3.6228 2.0197 C.3 1 noname 0.0214 19 C10 -0.3358 -1.5055 0.1550 C.2 1 noname 0.0032 20 C11 5.0202 6.6959 -0.9985 C.2 1 noname 0.0084 21 C12 -1.0000 -0.0324 -2.2783 C.2 1 noname 0.0015 22 C13 -1.3799 -1.9427 -0.7188 C.2 1 noname 0.0151 23 C14 7.1769 7.4402 0.0343 C.3 1 noname 0.0723 24 C15 -1.7057 -1.2205 -1.9109 C.2 1 noname -0.0098 25 C16 7.8357 4.4817 1.4961 C.3 1 noname 0.0423 26 C17 -1.4328 -4.1875 -0.9927 C.3 1 noname 0.0423 27 H1 2.0667 4.1026 0.8515 H 1 noname 0.0535 28 H2 1.9979 4.2927 -0.9239 H 1 noname 0.0535 29 H3 1.9075 -0.0310 1.1269 H 1 noname 0.1553 30 H4 4.5544 4.0838 3.0065 H 1 noname 0.0281 31 H5 3.6728 3.0759 1.8338 H 1 noname 0.0281 32 H6 5.4414 2.9347 1.9764 H 1 noname 0.0281 33 H7 -0.1129 -2.0059 1.0154 H 1 noname 0.0670 34 H8 5.1012 7.4202 -1.7122 H 1 noname 0.0844 35 H9 -1.2409 0.4959 -3.1169 H 1 noname 0.0646 36 H10 6.8388 8.4705 0.1459 H 1 noname 0.0616 37 H11 7.8246 7.1778 0.8708 H 1 noname 0.0616 38 H12 -2.4572 -1.5605 -2.5109 H 1 noname 0.0650 39 H13 8.6043 4.3676 2.2605 H 1 noname 0.0535 40 H14 7.3793 3.5130 1.2925 H 1 noname 0.0535 41 H15 8.2864 4.8701 0.5828 H 1 noname 0.0535 42 H16 8.6732 7.9065 -1.1691 H 1 noname 0.2105 43 H17 -1.9923 -5.0898 -0.7458 H 1 noname 0.0535 44 H18 -1.3962 -4.0676 -2.0754 H 1 noname 0.0535 45 H19 -0.4187 -4.2705 -0.6018 H 1 noname 0.0535 @BOND 1 1 2 2 2 1 3 2 3 1 10 1 4 1 11 1 5 4 16 1 6 4 25 1 7 5 22 1 8 5 26 1 9 6 23 1 10 6 42 1 11 7 11 1 12 7 14 1 13 7 29 1 14 8 11 2 15 8 15 1 16 9 12 2 17 9 20 1 18 10 12 1 19 10 27 1 20 10 28 1 21 12 13 1 22 13 16 2 23 13 18 1 24 14 15 2 25 14 19 1 26 15 21 1 27 16 17 1 28 17 20 2 29 17 23 1 30 18 30 1 31 18 31 1 32 18 32 1 33 19 22 2 34 19 33 1 35 20 34 1 36 21 24 2 37 21 35 1 38 22 24 1 39 23 36 1 40 23 37 1 41 24 38 1 42 25 39 1 43 25 40 1 44 25 41 1 45 26 43 1 46 26 44 1 47 26 45 1 @SUBSTRUCTURE 1 noname 1