@MOLECULE 91667685 57 60 1 SMALL USER_CHARGES @ATOM 1 O1 2.7350 4.4752 -3.5425 O.3 1 noname -0.3864 2 O2 4.6465 1.2309 0.2257 O.3 1 noname -0.3926 3 O3 5.4098 4.7218 -4.0180 O.3 1 noname -0.3876 4 O4 6.5432 3.4829 -6.4308 O.3 1 noname -0.3934 5 O5 -1.6045 1.1780 3.7005 O.2 1 noname -0.3030 6 C1 3.7374 2.3389 -2.7830 C.3 1 noname 0.0048 7 C2 2.2587 1.7951 -2.6140 C.3 1 noname -0.0262 8 C3 3.4357 3.2949 -4.0314 C.3 1 noname 0.0986 9 C4 2.1513 0.9376 -1.2983 C.3 1 noname -0.0128 10 C5 2.2872 1.9681 -0.1190 C.3 1 noname 0.0043 11 C6 4.2755 3.0395 -1.4507 C.3 1 noname -0.0181 12 C7 1.8018 1.3614 -4.0248 C.3 1 noname -0.0464 13 C8 3.8246 2.3654 -0.0838 C.3 1 noname 0.0593 14 C9 2.3809 2.5053 -4.9075 C.3 1 noname -0.0206 15 C10 1.3263 1.6954 1.1338 C.3 1 noname 0.0171 16 C11 4.7657 1.1576 -3.0648 C.3 1 noname -0.0564 17 C12 4.6339 3.8759 -4.8760 C.3 1 noname 0.1063 18 C13 1.2475 -0.1733 -1.1872 C.2 1 noname -0.0666 19 C14 0.5048 0.3894 1.0024 C.2 1 noname -0.0216 20 C15 0.6125 -0.5145 -0.0401 C.2 1 noname -0.0505 21 C16 2.1852 1.8041 2.4509 C.3 1 noname -0.0516 22 C17 0.2926 2.7851 1.3067 C.2 1 noname -0.0392 23 C18 5.5519 2.8505 -5.6263 C.3 1 noname 0.0720 24 C19 -0.5505 0.2489 1.8452 C.2 1 noname 0.0291 25 C20 0.0749 -1.8850 -0.0521 C.3 1 noname -0.0398 26 C21 -0.8258 2.5789 2.0528 C.2 1 noname 0.0168 27 C22 -0.9890 1.3151 2.6150 C.2 1 noname 0.0662 28 H1 1.5385 2.6188 -2.4608 H 1 noname 0.0315 29 H2 3.0249 0.2979 -1.2702 H 1 noname 0.0353 30 H3 1.9350 2.9422 -0.4578 H 1 noname 0.0347 31 H4 3.9531 4.0843 -1.4356 H 1 noname 0.0300 32 H5 5.3740 3.0964 -1.4500 H 1 noname 0.0300 33 H6 0.7123 1.3196 -4.1201 H 1 noname 0.0271 34 H7 2.2015 0.3857 -4.3061 H 1 noname 0.0271 35 H8 4.0191 3.1026 0.6952 H 1 noname 0.0603 36 H9 1.5874 3.1744 -5.2668 H 1 noname 0.0297 37 H10 2.7934 2.0442 -5.8001 H 1 noname 0.0297 38 H11 5.7853 1.5190 -3.0322 H 1 noname 0.0237 39 H12 4.6048 0.6909 -4.0269 H 1 noname 0.0237 40 H13 4.7732 0.3529 -2.3331 H 1 noname 0.0237 41 H14 4.1882 4.5457 -5.6319 H 1 noname 0.0655 42 H15 1.2247 -0.7478 -1.9949 H 1 noname 0.0581 43 H16 2.5615 5.0357 -4.3279 H 1 noname 0.2109 44 H17 1.6036 1.6271 3.3550 H 1 noname 0.0243 45 H18 2.6000 2.8174 2.5642 H 1 noname 0.0243 46 H19 3.0162 1.1021 2.4643 H 1 noname 0.0243 47 H20 0.3803 3.6968 0.8664 H 1 noname 0.0586 48 H21 5.5755 1.5392 0.1761 H 1 noname 0.2104 49 H22 4.9577 2.1689 -6.2490 H 1 noname 0.0591 50 H23 6.1365 2.2815 -4.9179 H 1 noname 0.0591 51 H24 -1.1510 -0.5401 1.8818 H 1 noname 0.0666 52 H25 6.1057 5.0981 -4.5942 H 1 noname 0.2106 53 H26 -0.2692 -2.2478 0.9178 H 1 noname 0.0279 54 H27 -0.7393 -1.9497 -0.7739 H 1 noname 0.0279 55 H28 0.8426 -2.5416 -0.4614 H 1 noname 0.0279 56 H29 -1.5507 3.2753 2.1219 H 1 noname 0.0660 57 H30 6.1071 4.0439 -7.1056 H 1 noname 0.2101 @BOND 1 8 1 1 2 1 43 1 3 13 2 1 4 2 48 1 5 17 3 1 6 3 52 1 7 4 23 1 8 4 57 1 9 5 27 2 10 6 7 1 11 6 8 1 12 6 11 1 13 6 16 1 14 7 9 1 15 7 12 1 16 7 28 1 17 8 14 1 18 8 17 1 19 9 10 1 20 9 18 1 21 9 29 1 22 10 13 1 23 10 15 1 24 10 30 1 25 11 13 1 26 11 31 1 27 11 32 1 28 12 14 1 29 12 33 1 30 12 34 1 31 13 35 1 32 14 36 1 33 14 37 1 34 15 19 1 35 15 21 1 36 15 22 1 37 16 38 1 38 16 39 1 39 16 40 1 40 17 23 1 41 17 41 1 42 18 20 2 43 18 42 1 44 19 20 1 45 19 24 2 46 20 25 1 47 21 44 1 48 21 45 1 49 21 46 1 50 22 26 2 51 22 47 1 52 23 49 1 53 23 50 1 54 24 27 1 55 24 51 1 56 25 53 1 57 25 54 1 58 25 55 1 59 26 27 1 60 26 56 1 @SUBSTRUCTURE 1 noname 1