@MOLECULE DB04656 44 45 1 SMALL USER_CHARGES @ATOM 1 O1 -8.0801 -3.5101 0.2908 O.2 1 noname -0.2440 2 C1 -7.4307 -2.5776 -0.2301 C.2 1 noname 0.1516 3 O2 -7.1390 -1.4736 0.4900 O.3 1 noname -0.2096 4 C2 -6.9878 -2.6825 -1.6174 C.3 1 noname 0.1526 5 O3 -7.3875 -3.9105 -2.2078 O.3 1 noname -0.3792 6 C3 -7.6429 -1.5538 -2.4560 C.3 1 noname 0.0143 7 C4 -5.4393 -2.6497 -1.6691 C.3 1 noname -0.0089 8 C5 -6.8773 -0.9552 -3.6665 C.3 1 noname 0.0835 9 C6 -4.8266 -2.4896 -3.1297 C.3 1 noname -0.0093 10 O4 -6.3117 0.2941 -3.2980 O.3 1 noname -0.3902 11 C7 -5.7625 -1.8833 -4.2305 C.3 1 noname 0.0830 12 C8 -3.5752 -1.6027 -3.1900 C.3 1 noname -0.0456 13 O5 -6.3553 -2.9342 -4.9791 O.3 1 noname -0.3900 14 C9 -2.4739 -2.0879 -2.2695 C.3 1 noname -0.0287 15 C10 -1.3732 -1.0778 -2.3953 C.3 1 noname 0.0534 16 O6 -0.3899 -1.5110 -1.4470 O.3 1 noname -0.2751 17 C11 0.7074 -0.7327 -1.5647 C.2 1 noname -0.0007 18 C12 0.8073 0.4689 -0.7667 C.2 1 noname -0.0311 19 C13 1.7592 -1.1393 -2.4694 C.2 1 noname -0.0311 20 C14 1.9530 1.3015 -0.9184 C.2 1 noname -0.0524 21 C15 2.9024 -0.3018 -2.6159 C.2 1 noname -0.0524 22 C16 2.9784 0.9064 -1.8433 C.2 1 noname -0.0729 23 H1 -7.1932 -1.6787 1.4263 H 1 noname 0.2214 24 H2 -7.5940 -4.5451 -1.5178 H 1 noname 0.2115 25 H3 -8.5284 -2.0156 -2.8925 H 1 noname 0.0329 26 H4 -7.7491 -0.7218 -1.7598 H 1 noname 0.0329 27 H5 -5.1553 -1.7516 -1.1206 H 1 noname 0.0305 28 H6 -5.1219 -3.6295 -1.3123 H 1 noname 0.0305 29 H7 -7.5925 -0.7385 -4.4599 H 1 noname 0.0628 30 H8 -4.5949 -3.5288 -3.3631 H 1 noname 0.0331 31 H9 -6.2811 0.3617 -2.3409 H 1 noname 0.2105 32 H10 -5.1626 -1.3165 -4.9425 H 1 noname 0.0630 33 H11 -3.1809 -1.6966 -4.2019 H 1 noname 0.0271 34 H12 -3.8729 -0.6256 -2.8096 H 1 noname 0.0271 35 H13 -6.7233 -3.5867 -4.3787 H 1 noname 0.2105 36 H14 -2.8484 -2.0377 -1.2471 H 1 noname 0.0290 37 H15 -2.0992 -3.0311 -2.6670 H 1 noname 0.0290 38 H16 -0.9283 -1.1706 -3.3861 H 1 noname 0.0571 39 H17 -1.7470 -0.1125 -2.0540 H 1 noname 0.0571 40 H18 0.0265 0.7444 -0.0577 H 1 noname 0.0650 41 H19 1.6910 -2.0682 -3.0356 H 1 noname 0.0650 42 H20 2.0431 2.2207 -0.3395 H 1 noname 0.0623 43 H21 3.7012 -0.5793 -3.3037 H 1 noname 0.0623 44 H22 3.8499 1.5499 -1.9639 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 1 5 4 6 1 6 4 7 1 7 6 8 1 8 7 9 1 9 8 10 1 10 8 11 1 11 9 12 1 12 9 11 1 13 11 13 1 14 12 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 2 19 17 19 1 20 18 20 1 21 19 21 2 22 20 22 2 23 21 22 1 24 3 23 1 25 5 24 1 26 6 25 1 27 6 26 1 28 7 27 1 29 7 28 1 30 8 29 1 31 9 30 1 32 10 31 1 33 11 32 1 34 12 33 1 35 12 34 1 36 13 35 1 37 14 36 1 38 14 37 1 39 15 38 1 40 15 39 1 41 18 40 1 42 19 41 1 43 20 42 1 44 21 43 1 45 22 44 1 @SUBSTRUCTURE 1 noname 1