@MOLECULE 71587797 45 46 1 SMALL USER_CHARGES @ATOM 1 O1 -1.1442 -0.9765 1.4068 O.3 1 noname -0.1580 2 O2 1.6715 -4.8412 0.3658 O.3 1 noname -0.2753 3 O3 3.1573 -1.4645 -2.6196 O.3 1 noname -0.2753 4 O4 -1.8718 -1.7899 -1.7185 O.2 1 noname -0.2865 5 O5 -0.8773 -0.5734 3.6946 O.3 1 noname -0.1691 6 O6 0.3022 0.5773 2.1593 O.2 1 noname -0.2086 7 C1 -0.8003 -0.6897 0.0593 C.3 1 noname 0.1577 8 C2 0.3119 -1.5419 -0.3511 C.2 1 noname -0.0197 9 C3 -1.9517 -0.9441 -0.8015 C.2 1 noname 0.1067 10 C4 1.2182 -1.0910 -1.3037 C.2 1 noname -0.0275 11 C5 0.4644 -2.8040 0.2108 C.2 1 noname -0.0275 12 C6 -3.1368 -0.2458 -0.6015 C.2 1 noname -0.0168 13 C7 1.5233 -3.6154 -0.1799 C.2 1 noname 0.0128 14 C8 2.2770 -1.9024 -1.6944 C.2 1 noname 0.0128 15 C9 2.4296 -3.1645 -1.1325 C.2 1 noname -0.0010 16 C10 -4.2331 -0.4880 -1.4211 C.2 1 noname -0.0159 17 C11 -3.2257 0.6948 0.4181 C.2 1 noname -0.0159 18 C12 -5.4182 0.2103 -1.2210 C.2 1 noname -0.0471 19 C13 -4.4108 1.3931 0.6182 C.2 1 noname -0.0471 20 C14 -0.5504 -0.3008 2.4135 C.2 1 noname 0.1429 21 C15 -5.5070 1.1509 -0.2014 C.2 1 noname -0.0385 22 C16 0.9641 -5.7948 -0.4131 C.3 1 noname 0.0423 23 C17 2.7066 -1.8347 -3.9143 C.3 1 noname 0.0423 24 C18 -0.2527 0.1373 4.7534 C.3 1 noname 0.0560 25 C19 -0.7981 -0.3607 6.0934 C.3 1 noname -0.0408 26 H1 -0.5070 0.3567 -0.0260 H 1 noname 0.0750 27 H2 1.1062 -0.1648 -1.7160 H 1 noname 0.0654 28 H3 -0.2006 -3.1349 0.9098 H 1 noname 0.0654 29 H4 3.2066 -3.7599 -1.4192 H 1 noname 0.0677 30 H5 -4.1679 -1.1782 -2.1693 H 1 noname 0.0630 31 H6 -2.4212 0.8725 1.0195 H 1 noname 0.0630 32 H7 -6.2226 0.0326 -1.8224 H 1 noname 0.0622 33 H8 -4.4760 2.0833 1.3664 H 1 noname 0.0622 34 H9 -6.3766 1.6633 -0.0546 H 1 noname 0.0622 35 H10 1.0837 -6.7845 0.0275 H 1 noname 0.0535 36 H11 -0.0937 -5.5326 -0.4358 H 1 noname 0.0535 37 H12 1.3592 -5.7991 -1.4290 H 1 noname 0.0535 38 H13 3.4173 -1.4812 -4.6613 H 1 noname 0.0535 39 H14 1.7304 -1.3870 -4.1010 H 1 noname 0.0535 40 H15 2.6260 -2.9201 -3.9744 H 1 noname 0.0535 41 H16 -0.4616 1.2020 4.6493 H 1 noname 0.0570 42 H17 0.8242 -0.0271 4.7158 H 1 noname 0.0570 43 H18 -0.3186 0.1848 6.9062 H 1 noname 0.0254 44 H19 -1.8750 -0.1964 6.1310 H 1 noname 0.0254 45 H20 -0.5892 -1.4254 6.1976 H 1 noname 0.0254 @BOND 1 1 7 1 2 1 20 1 3 2 13 1 4 2 22 1 5 3 14 1 6 3 23 1 7 4 9 2 8 5 20 1 9 5 24 1 10 6 20 2 11 7 8 1 12 7 9 1 13 7 26 1 14 8 10 2 15 8 11 1 16 9 12 1 17 10 14 1 18 10 27 1 19 11 13 2 20 11 28 1 21 12 16 2 22 12 17 1 23 13 15 1 24 14 15 2 25 15 29 1 26 16 18 1 27 16 30 1 28 17 19 2 29 17 31 1 30 18 21 2 31 18 32 1 32 19 21 1 33 19 33 1 34 21 34 1 35 22 35 1 36 22 36 1 37 22 37 1 38 23 38 1 39 23 39 1 40 23 40 1 41 24 25 1 42 24 41 1 43 24 42 1 44 25 43 1 45 25 44 1 46 25 45 1 @SUBSTRUCTURE 1 noname 1