@MOLECULE 119026040 55 57 1 SMALL USER_CHARGES @ATOM 1 S1 -0.4131 3.0959 3.2358 S 1 noname 0.0000 2 S2 3.5727 -5.2147 4.7803 S 1 noname 0.0000 3 S3 -1.2537 -3.9029 -2.5547 S 1 noname 0.0000 4 O1 -0.3433 2.6235 4.8569 O.3 1 noname 0.0000 5 O2 1.0069 3.6503 2.7836 O.2 1 noname 0.0000 6 O3 -1.5070 4.2368 3.0628 O.2 1 noname 0.0000 7 O4 2.5201 -6.4195 4.2357 O.3 1 noname 0.0000 8 O5 4.9569 -5.3309 4.0067 O.2 1 noname 0.0000 9 O6 3.8210 -5.3935 6.3406 O.2 1 noname 0.0000 10 O7 -1.2911 -2.2417 -2.8627 O.3 1 noname 0.0000 11 O8 -2.7084 -4.5122 -2.7558 O.2 1 noname 0.0000 12 O9 -0.2412 -4.6056 -3.5593 O.2 1 noname 0.0000 13 N1 -2.2743 2.9453 1.0404 N.2 1 noname 0.0000 14 N2 4.0752 -2.6059 6.3514 N.3 1 noname 0.0000 15 N3 -1.0752 -6.5739 -1.0200 N.3 1 noname 0.0000 16 C1 0.1582 -1.9818 2.1207 C.2 1 noname 0.0000 17 C2 -0.5061 -0.7454 1.8865 C.2 1 noname 0.0000 18 C3 1.2307 -2.2367 3.1612 C.2 1 noname 0.0000 19 C4 -0.1931 -3.1460 1.3017 C.2 1 noname 0.0000 20 C5 -0.2851 0.5245 2.4952 C.2 1 noname 0.0000 21 C6 -0.8425 1.7252 2.2493 C.2 1 noname 0.0000 22 C7 -1.5593 -0.5746 0.9430 C.2 1 noname 0.0000 23 C8 -2.0886 0.6277 0.5520 C.2 1 noname 0.0000 24 C9 -1.7427 1.7861 1.2351 C.2 1 noname 0.0000 25 C10 1.9715 -3.4725 3.3909 C.2 1 noname 0.0000 26 C11 -0.2830 -3.0795 -0.1313 C.2 1 noname 0.0000 27 C12 2.8733 -3.6589 4.4816 C.2 1 noname 0.0000 28 C13 1.6705 -1.2676 4.1136 C.2 1 noname 0.0000 29 C14 -0.4987 -4.4261 1.8745 C.2 1 noname 0.0000 30 C15 -0.7308 -4.1778 -0.9172 C.2 1 noname 0.0000 31 C16 3.2064 -2.5851 5.3339 C.2 1 noname 0.0000 32 C17 -0.8401 -5.4543 -0.3053 C.2 1 noname 0.0000 33 C18 2.6019 -1.3562 5.1373 C.2 1 noname 0.0000 34 C19 -0.7507 -5.5826 1.0973 C.2 1 noname 0.0000 35 C20 -3.0241 0.6941 -0.5615 C.3 1 noname 0.0000 36 H1 0.3101 0.6700 3.1646 H 1 noname 0.0000 37 H2 -1.9589 -1.3832 0.5458 H 1 noname 0.0000 38 H3 1.8906 -4.2693 2.7754 H 1 noname 0.0000 39 H4 -0.0838 -2.2035 -0.6162 H 1 noname 0.0000 40 H5 1.3585 -0.3972 4.1969 H 1 noname 0.0000 41 H6 -0.5362 -4.5067 2.8906 H 1 noname 0.0000 42 H7 2.8311 -0.5508 5.7197 H 1 noname 0.0000 43 H8 -0.8655 -6.4926 1.5434 H 1 noname 0.0000 44 H9 -3.9004 0.0861 -0.3366 H 1 noname 0.0000 45 H10 -3.3301 1.7286 -0.7179 H 1 noname 0.0000 46 H11 -2.5423 0.3174 -1.4638 H 1 noname 0.0000 47 H12 -2.9033 3.0627 0.3587 H 1 noname 0.0000 48 H13 -2.0304 3.6682 1.5810 H 1 noname 0.0000 49 H14 4.1089 -1.7295 6.7657 H 1 noname 0.0000 50 H15 3.7904 -3.2624 7.0063 H 1 noname 0.0000 51 H16 -1.1147 -7.3368 -0.4222 H 1 noname 0.0000 52 H17 -1.9197 -6.4866 -1.4892 H 1 noname 0.0000 53 H18 -1.2257 2.3078 5.1434 H 1 noname 0.0000 54 H19 1.7768 -6.5138 4.8674 H 1 noname 0.0000 55 H20 -1.6947 -2.0814 -3.7412 H 1 noname 0.0000 @BOND 1 1 4 1 2 1 5 2 3 1 6 2 4 1 21 1 5 2 7 1 6 2 8 2 7 2 9 2 8 2 27 1 9 3 10 1 10 3 11 2 11 3 12 2 12 3 30 1 13 4 53 1 14 7 54 1 15 10 55 1 16 13 24 2 17 13 47 1 18 13 48 1 19 14 31 1 20 14 49 1 21 14 50 1 22 15 32 1 23 15 51 1 24 15 52 1 25 16 17 2 26 16 18 1 27 16 19 1 28 17 20 1 29 17 22 1 30 18 25 2 31 18 28 1 32 19 26 2 33 19 29 1 34 20 21 2 35 20 36 1 36 21 24 1 37 22 23 2 38 22 37 1 39 23 24 1 40 23 35 1 41 25 27 1 42 25 38 1 43 26 30 1 44 26 39 1 45 27 31 2 46 28 33 2 47 28 40 1 48 29 34 2 49 29 41 1 50 30 32 2 51 31 33 1 52 32 34 1 53 33 42 1 54 34 43 1 55 35 44 1 56 35 45 1 57 35 46 1 @SUBSTRUCTURE 1 noname 1