@MOLECULE DB02443 58 59 1 SMALL USER_CHARGES @ATOM 1 S1 -5.4293 -3.6884 0.8440 S.3 1 noname -0.1331 2 C1 -4.1271 -4.2036 2.0308 C.3 1 noname 0.0369 3 C2 -4.8766 -1.9677 0.6269 C.3 1 noname 0.0763 4 C3 -3.0867 -3.0303 1.8935 C.3 1 noname 0.1089 5 C4 -3.4657 -5.5247 1.6104 C.3 1 noname -0.0486 6 C5 -4.8237 -4.4445 3.3805 C.3 1 noname -0.0486 7 N1 -3.4167 -2.1817 0.7159 N.3 1 noname -0.2913 8 C6 -5.2774 -1.2359 -0.6843 C.3 1 noname 0.1498 9 C7 -2.7733 -2.1538 3.0470 C.2 1 noname 0.1445 10 N2 -4.6078 -0.0019 -0.7027 N.2 1 noname -0.4637 11 C8 -6.7449 -1.0587 -0.8147 C.2 1 noname 0.1481 12 O1 -1.6249 -2.1659 3.5461 O.2 1 noname -0.2491 13 O2 -3.6771 -1.2790 3.5456 O.3 1 noname -0.2136 14 C9 -3.4707 0.2660 -1.2656 C.2 1 noname -0.0720 15 O3 -7.3225 -1.6181 -1.7938 O.2 1 noname -0.2488 16 O4 -7.3982 -0.3064 0.1460 O.3 1 noname -0.2021 17 O5 -2.8270 -0.6964 -1.9240 O.3 1 noname -0.4785 18 C10 -2.9222 1.5661 -1.2590 C.2 1 noname 0.0102 19 C11 -8.7964 0.0281 0.1516 C.3 1 noname 0.0712 20 C12 -3.8105 2.7122 -1.2625 C.2 1 noname 0.0045 21 C13 -1.4821 1.8039 -1.3357 C.2 1 noname 0.0045 22 C14 -9.0818 1.0389 1.2851 C.3 1 noname 0.0670 23 O6 -5.1895 2.7144 -1.1977 O.3 1 noname -0.2758 24 C15 -3.2568 4.0241 -1.2716 C.2 1 noname -0.0449 25 O7 -0.4054 0.9488 -1.5355 O.3 1 noname -0.2758 26 C16 -0.9882 3.1375 -1.3774 C.2 1 noname -0.0449 27 N3 -10.5189 1.2622 1.3210 N.3 1 noname -0.3262 28 C17 -8.3393 2.3054 1.1324 C.2 1 noname -0.0621 29 C18 -5.8673 2.5409 -2.4555 C.3 1 noname 0.0423 30 C19 -1.8693 4.2363 -1.3387 C.2 1 noname -0.0571 31 C20 -0.1441 -0.1822 -0.6782 C.3 1 noname 0.0423 32 O8 -7.5270 2.6637 2.0139 O.2 1 noname -0.4748 33 O9 -8.4987 3.1063 0.0542 O.3 1 noname -0.4748 34 H1 -5.2116 -1.1716 1.2919 H 1 noname 0.0597 35 H2 -2.1247 -3.5324 1.7905 H 1 noname 0.0588 36 H3 -3.1833 -6.0887 2.4993 H 1 noname 0.0245 37 H4 -4.1680 -6.1099 1.0167 H 1 noname 0.0245 38 H5 -2.5764 -5.3130 1.0167 H 1 noname 0.0245 39 H6 -4.9145 -5.5164 3.5563 H 1 noname 0.0245 40 H7 -4.2344 -3.9940 4.1791 H 1 noname 0.0245 41 H8 -5.8161 -3.9940 3.3627 H 1 noname 0.0245 42 H9 -2.7424 -1.8031 0.0663 H 1 noname 0.1242 43 H10 -4.9691 -1.7635 -1.5869 H 1 noname 0.0542 44 H11 -3.6512 -1.3041 4.5050 H 1 noname 0.2213 45 H12 -8.9800 0.5280 -0.7994 H 1 noname 0.0585 46 H13 -9.3169 -0.8997 0.3889 H 1 noname 0.0585 47 H14 -8.7632 0.6660 2.2585 H 1 noname 0.0471 48 H15 -3.9149 4.8918 -1.2257 H 1 noname 0.0650 49 H16 0.0845 3.3206 -1.4400 H 1 noname 0.0650 50 H17 -10.8835 2.2040 1.3334 H 1 noname 0.1184 51 H18 -11.1521 0.4754 1.3334 H 1 noname 0.1184 52 H19 -5.9796 1.4769 -2.6640 H 1 noname 0.0535 53 H20 -6.8513 3.0072 -2.4054 H 1 noname 0.0535 54 H21 -5.2843 3.0072 -3.2498 H 1 noname 0.0535 55 H22 -1.4765 5.2529 -1.3609 H 1 noname 0.0624 56 H23 -0.2157 0.1278 0.3643 H 1 noname 0.0535 57 H24 -0.8767 -0.9648 -0.8757 H 1 noname 0.0535 58 H25 0.8576 -0.5640 -0.8757 H 1 noname 0.0535 @BOND 1 1 2 1 2 3 1 1 3 2 4 1 4 2 5 1 5 2 6 1 6 3 7 1 7 3 8 1 8 4 9 1 9 4 7 1 10 8 10 1 11 8 11 1 12 9 12 2 13 9 13 1 14 10 14 2 15 11 15 2 16 11 16 1 17 14 17 1 18 14 18 1 19 16 19 1 20 18 20 2 21 18 21 1 22 19 22 1 23 20 23 1 24 20 24 1 25 21 25 1 26 21 26 2 27 22 27 1 28 22 28 1 29 23 29 1 30 24 30 2 31 25 31 1 32 26 30 1 33 28 32 2 34 28 33 1 35 3 34 1 36 4 35 1 37 5 36 1 38 5 37 1 39 5 38 1 40 6 39 1 41 6 40 1 42 6 41 1 43 7 42 1 44 8 43 1 45 13 44 1 46 19 45 1 47 19 46 1 48 22 47 1 49 24 48 1 50 26 49 1 51 27 50 1 52 27 51 1 53 29 52 1 54 29 53 1 55 29 54 1 56 30 55 1 57 31 56 1 58 31 57 1 59 31 58 1 @SUBSTRUCTURE 1 noname 1