@MOLECULE 72941926 50 52 1 SMALL USER_CHARGES @ATOM 1 S1 -2.0906 -0.1401 0.5615 S.3 1 noname -0.1053 2 S2 -0.0209 -6.8217 -3.5011 S.3 1 noname -0.1062 3 O1 -1.4675 -2.0658 3.0424 O.3 1 noname -0.2687 4 O2 0.0359 -9.3354 -5.0409 O.3 1 noname -0.2722 5 N1 -0.4662 -3.7690 -0.1542 N.3 1 noname -0.3106 6 C1 -0.9145 -2.6158 0.6246 C.3 1 noname 0.0403 7 C2 0.6279 -4.5144 -2.2078 C.3 1 noname -0.0222 8 C3 0.1587 -3.3075 -1.3927 C.3 1 noname -0.0011 9 C4 -1.9378 -1.8074 -0.1971 C.3 1 noname 0.0158 10 C5 -1.4266 -3.0967 2.0189 C.3 1 noname 0.0696 11 C6 -0.5728 -5.4018 -2.5422 C.3 1 noname 0.0019 12 C7 1.2819 -4.0315 -3.5039 C.3 1 noname -0.0605 13 C8 -2.9882 -0.3864 2.0631 C.2 1 noname -0.0010 14 C9 -2.6280 -1.3437 3.0802 C.2 1 noname 0.0178 15 C10 -4.1518 0.4137 2.2276 C.2 1 noname -0.0326 16 C11 -3.4158 -1.5101 4.2609 C.2 1 noname -0.0254 17 C12 -1.3785 -7.8251 -3.8793 C.2 1 noname -0.0016 18 C13 -4.9286 0.2522 3.4057 C.2 1 noname -0.0672 19 C14 -4.5688 -0.6917 4.4138 C.2 1 noname -0.0532 20 C15 -1.1984 -8.9885 -4.6183 C.2 1 noname 0.0174 21 C16 -2.6494 -7.4679 -3.4441 C.2 1 noname -0.0328 22 C17 -2.2892 -9.7947 -4.9221 C.2 1 noname -0.0259 23 C18 -3.7401 -8.2740 -3.7479 C.2 1 noname -0.0675 24 C19 -3.5601 -9.4374 -4.4870 C.2 1 noname -0.0535 25 C20 0.2748 -8.7683 -6.3206 C.3 1 noname 0.0423 26 H1 -0.0899 -1.9329 0.8289 H 1 noname 0.0497 27 H2 1.3515 -5.0861 -1.6267 H 1 noname 0.0321 28 H3 -0.5649 -2.7359 -1.9738 H 1 noname 0.0431 29 H4 1.0141 -2.6754 -1.1545 H 1 noname 0.0431 30 H5 0.2123 -4.3051 0.3906 H 1 noname 0.1226 31 H6 -2.9048 -2.3096 -0.1684 H 1 noname 0.0401 32 H7 -1.5448 -1.6872 -1.2066 H 1 noname 0.0401 33 H8 -2.4166 -3.5395 1.9094 H 1 noname 0.0588 34 H9 -0.7012 -3.8327 2.3655 H 1 noname 0.0588 35 H10 -1.2965 -4.8301 -3.1232 H 1 noname 0.0387 36 H11 -1.0387 -5.7459 -1.6188 H 1 noname 0.0387 37 H12 1.6161 -4.8913 -4.0845 H 1 noname 0.0234 38 H13 0.5582 -3.4598 -4.0849 H 1 noname 0.0234 39 H14 2.1372 -3.3993 -3.2656 H 1 noname 0.0234 40 H15 -4.4233 1.0901 1.5140 H 1 noname 0.0635 41 H16 -3.1591 -2.1948 4.9720 H 1 noname 0.0650 42 H17 -5.7632 0.8243 3.5343 H 1 noname 0.0623 43 H18 -5.1438 -0.7801 5.2516 H 1 noname 0.0623 44 H19 -2.7815 -6.6141 -2.9018 H 1 noname 0.0635 45 H20 -2.1570 -10.6484 -5.4645 H 1 noname 0.0650 46 H21 -4.6727 -8.0119 -3.4286 H 1 noname 0.0623 47 H22 -4.3605 -10.0290 -4.7100 H 1 noname 0.0623 48 H23 1.2714 -9.0484 -6.6619 H 1 noname 0.0535 49 H24 -0.4684 -9.1386 -7.0267 H 1 noname 0.0535 50 H25 0.2049 -7.6825 -6.2557 H 1 noname 0.0535 @BOND 1 1 9 1 2 1 13 1 3 2 11 1 4 2 17 1 5 3 10 1 6 3 14 1 7 4 20 1 8 4 25 1 9 6 5 1 10 5 8 1 11 5 30 1 12 6 9 1 13 6 10 1 14 6 26 1 15 7 8 1 16 7 11 1 17 7 12 1 18 7 27 1 19 8 28 1 20 8 29 1 21 9 31 1 22 9 32 1 23 10 33 1 24 10 34 1 25 11 35 1 26 11 36 1 27 12 37 1 28 12 38 1 29 12 39 1 30 13 14 1 31 13 15 2 32 14 16 2 33 15 18 1 34 15 40 1 35 16 19 1 36 16 41 1 37 17 20 1 38 17 21 2 39 18 19 2 40 18 42 1 41 19 43 1 42 20 22 2 43 21 23 1 44 21 44 1 45 22 24 1 46 22 45 1 47 23 24 2 48 23 46 1 49 24 47 1 50 25 48 1 51 25 49 1 52 25 50 1 @SUBSTRUCTURE 1 noname 1