@MOLECULE 71751823 51 52 1 SMALL USER_CHARGES @ATOM 1 O1 -0.6527 1.6628 5.2258 O.3 1 noname -0.3328 2 O2 -0.9327 -0.5322 4.5914 O.3 1 noname -0.2520 3 O3 -1.0820 3.0108 1.3511 O.3 1 noname -0.3873 4 O4 0.8782 0.9028 2.0444 O.3 1 noname -0.3849 5 O5 -1.5475 4.5774 3.9430 O.3 1 noname -0.3869 6 O6 -3.1127 0.6252 6.1514 O.3 1 noname -0.2098 7 O7 -4.2198 1.9119 4.7342 O.2 1 noname -0.2442 8 C1 -0.6600 2.7000 2.6768 C.3 1 noname 0.1139 9 C2 -0.3344 1.1801 2.7621 C.3 1 noname 0.1338 10 C3 -1.7759 3.1980 3.6583 C.3 1 noname 0.1186 11 C4 -0.2260 0.6815 4.2445 C.3 1 noname 0.1928 12 C5 -1.8706 2.4122 5.0112 C.3 1 noname 0.1743 13 C6 -0.6361 -1.6538 3.8500 C.2 1 noname -0.0090 14 C7 -1.5893 -2.0674 2.8706 C.2 1 noname -0.0251 15 C8 0.5665 -2.3944 4.0158 C.2 1 noname -0.0251 16 C9 -3.1122 1.6358 5.2601 C.2 1 noname 0.1515 17 C10 -3.0166 -1.6385 2.9551 C.3 1 noname 0.0214 18 C11 1.4721 -2.2046 5.1688 C.3 1 noname 0.0214 19 C12 -1.1855 -3.0142 1.8908 C.2 1 noname -0.0636 20 C13 0.9157 -3.3795 3.0541 C.2 1 noname -0.0636 21 C14 0.0533 -3.6528 1.9811 C.2 1 noname -0.0732 22 C15 -3.5117 -0.6075 1.9029 C.3 1 noname -0.0586 23 C16 -3.9221 -2.8714 2.9263 C.3 1 noname -0.0586 24 C17 1.0616 -3.1488 6.3006 C.3 1 noname -0.0586 25 C18 2.9095 -2.5119 4.7444 C.3 1 noname -0.0586 26 H1 0.2547 3.2875 2.8579 H 1 noname 0.0658 27 H2 -1.1199 0.6352 2.2469 H 1 noname 0.0682 28 H3 -2.7389 3.1814 3.1449 H 1 noname 0.0662 29 H4 0.8332 0.5186 4.4950 H 1 noname 0.0956 30 H5 -1.8567 3.1266 5.8377 H 1 noname 0.0743 31 H6 -3.1255 -1.1063 3.9001 H 1 noname 0.0347 32 H7 1.4081 -1.1730 5.5151 H 1 noname 0.0347 33 H8 -0.3652 2.7906 0.7201 H 1 noname 0.2106 34 H9 1.0795 -0.0547 2.1007 H 1 noname 0.2108 35 H10 -1.5809 5.0927 3.1101 H 1 noname 0.2107 36 H11 -1.7884 -3.2546 1.1150 H 1 noname 0.0626 37 H12 1.7885 -3.9378 3.1265 H 1 noname 0.0626 38 H13 0.3328 -4.3397 1.2704 H 1 noname 0.0622 39 H14 -4.5639 -0.3847 2.0797 H 1 noname 0.0236 40 H15 -3.3914 -1.0230 0.9024 H 1 noname 0.0236 41 H16 -2.9270 0.3084 1.9886 H 1 noname 0.0236 42 H17 -4.9643 -2.5583 2.9881 H 1 noname 0.0236 43 H18 -3.7615 -3.4186 1.9974 H 1 noname 0.0236 44 H19 -3.6856 -3.5158 3.7731 H 1 noname 0.0236 45 H20 3.5772 -2.3719 5.5945 H 1 noname 0.0236 46 H21 2.9735 -3.5434 4.3981 H 1 noname 0.0236 47 H22 3.2020 -1.8392 3.9381 H 1 noname 0.0236 48 H23 1.7292 -3.0088 7.1507 H 1 noname 0.0236 49 H24 0.0375 -2.9298 6.6030 H 1 noname 0.0236 50 H25 1.1255 -4.1803 5.9543 H 1 noname 0.0236 51 H26 -3.9438 0.0965 6.2873 H 1 noname 0.2214 @BOND 1 1 11 1 2 1 12 1 3 11 2 1 4 2 13 1 5 8 3 1 6 3 33 1 7 9 4 1 8 4 34 1 9 10 5 1 10 5 35 1 11 6 16 1 12 6 51 1 13 7 16 2 14 8 9 1 15 8 10 1 16 8 26 1 17 9 11 1 18 9 27 1 19 10 12 1 20 10 28 1 21 11 29 1 22 12 16 1 23 12 30 1 24 13 14 2 25 13 15 1 26 14 17 1 27 14 19 1 28 15 18 1 29 15 20 2 30 17 22 1 31 17 23 1 32 17 31 1 33 18 24 1 34 18 25 1 35 18 32 1 36 19 21 2 37 19 36 1 38 20 21 1 39 20 37 1 40 21 38 1 41 22 39 1 42 22 40 1 43 22 41 1 44 23 42 1 45 23 43 1 46 23 44 1 47 24 48 1 48 24 49 1 49 24 50 1 50 25 45 1 51 25 46 1 52 25 47 1 @SUBSTRUCTURE 1 noname 1