@MOLECULE DB02850 57 59 1 SMALL USER_CHARGES @ATOM 1 S1 0.2277 -2.1775 0.8522 S 1 noname -0.0260 2 O1 0.1768 -2.6533 2.3685 O.2 1 noname -0.1959 3 O2 1.6337 -2.5685 0.2210 O.2 1 noname -0.1959 4 C1 0.0197 -0.4616 0.7789 C.2 1 noname 0.0340 5 C2 -1.0901 -2.9817 -0.0734 C.3 1 noname 0.0506 6 C3 -0.3262 0.1152 -0.5035 C.2 1 noname 0.0341 7 C4 0.2032 0.2790 1.9922 C.2 1 noname 0.0165 8 C5 -0.4748 -0.6133 -1.7664 C.2 1 noname -0.0500 9 C6 -0.5284 1.5220 -0.4714 C.2 1 noname 0.0141 10 C7 0.0313 1.6971 1.9087 C.2 1 noname -0.0020 11 C8 -0.7667 0.0141 -3.0486 C.2 1 noname -0.0303 12 C9 -0.3464 -2.0499 -1.7858 C.2 1 noname -0.0303 13 C10 -0.3480 2.3228 0.6839 C.2 1 noname 0.0100 14 C11 -0.9475 2.1823 -1.7043 C.3 1 noname 0.0127 15 C12 -0.9367 -0.7273 -4.2659 C.2 1 noname -0.0250 16 C13 -0.5048 -2.8330 -2.9705 C.2 1 noname -0.0250 17 C14 -0.6308 3.7597 0.5360 C.2 1 noname 0.0892 18 C15 -0.8010 -2.1491 -4.1922 C.2 1 noname 0.0074 19 O3 -1.5072 4.3138 1.2342 O.2 1 noname -0.2907 20 C16 0.1453 4.5328 -0.4571 C.2 1 noname 0.0580 21 O4 -0.9586 -2.8747 -5.3196 O.3 1 noname -0.2768 22 C17 -0.1180 5.8750 -0.6370 C.2 1 noname 0.0345 23 C18 1.1856 4.1939 -1.3197 C.2 1 noname 0.0512 24 C19 -2.3234 -3.2408 -5.4600 C.3 1 noname 0.0423 25 O5 -1.0890 6.6059 -0.0492 O.3 1 noname -0.2584 26 N1 0.7966 6.2975 -1.5201 N.3 1 noname 0.0329 27 N2 1.5563 5.3314 -1.9258 N.2 1 noname -0.2949 28 C20 0.9170 7.6334 -1.9551 C.3 1 noname -0.0028 29 C21 0.0423 7.8477 -3.1920 C.3 1 noname -0.0421 30 C22 2.3771 7.9258 -2.3062 C.3 1 noname -0.0421 31 C23 0.4620 8.5760 -0.8392 C.3 1 noname -0.0421 32 H1 -1.8072 -3.4193 0.6211 H 1 noname 0.0430 33 H2 -1.5941 -2.2467 -0.7010 H 1 noname 0.0430 34 H3 -0.6669 -3.7661 -0.7010 H 1 noname 0.0430 35 H4 0.4605 -0.2115 2.9310 H 1 noname 0.0639 36 H5 0.1922 2.3120 2.7943 H 1 noname 0.0630 37 H6 -0.8634 1.0986 -3.1000 H 1 noname 0.0630 38 H7 -0.1176 -2.5713 -0.8563 H 1 noname 0.0630 39 H8 -1.2015 1.4300 -2.4511 H 1 noname 0.0280 40 H9 -1.8197 2.8049 -1.5046 H 1 noname 0.0280 41 H10 -0.1344 2.8049 -2.0776 H 1 noname 0.0280 42 H11 -1.1601 -0.2299 -5.2097 H 1 noname 0.0650 43 H12 -0.4029 -3.9179 -2.9431 H 1 noname 0.0650 44 H13 1.6304 3.2135 -1.4900 H 1 noname 0.0865 45 H14 -2.7707 -3.3609 -4.4733 H 1 noname 0.0535 46 H15 -2.8542 -2.4618 -6.0072 H 1 noname 0.0535 47 H16 -2.3929 -4.1810 -6.0072 H 1 noname 0.0535 48 H17 -1.0043 6.5421 0.9050 H 1 noname 0.2197 49 H18 -0.2486 6.8811 -3.6033 H 1 noname 0.0253 50 H19 -0.8505 8.4074 -2.9131 H 1 noname 0.0253 51 H20 0.6027 8.4074 -3.9408 H 1 noname 0.0253 52 H21 2.9551 8.0416 -1.3893 H 1 noname 0.0253 53 H22 2.7831 7.0995 -2.8897 H 1 noname 0.0253 54 H23 2.4335 8.8448 -2.8897 H 1 noname 0.0253 55 H24 0.1150 7.9905 0.0121 H 1 noname 0.0253 56 H25 1.2977 9.2046 -0.5314 H 1 noname 0.0253 57 H26 -0.3506 9.2046 -1.2033 H 1 noname 0.0253 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 2 6 4 7 1 7 6 8 1 8 6 9 1 9 7 10 2 10 8 11 2 11 8 12 1 12 9 13 2 13 9 14 1 14 10 13 1 15 11 15 1 16 12 16 2 17 13 17 1 18 15 18 2 19 16 18 1 20 17 19 2 21 17 20 1 22 18 21 1 23 20 22 2 24 20 23 1 25 21 24 1 26 22 25 1 27 22 26 1 28 23 27 2 29 26 28 1 30 26 27 1 31 28 29 1 32 28 30 1 33 28 31 1 34 5 32 1 35 5 33 1 36 5 34 1 37 7 35 1 38 10 36 1 39 11 37 1 40 12 38 1 41 14 39 1 42 14 40 1 43 14 41 1 44 15 42 1 45 16 43 1 46 23 44 1 47 24 45 1 48 24 46 1 49 24 47 1 50 25 48 1 51 29 49 1 52 29 50 1 53 29 51 1 54 30 52 1 55 30 53 1 56 30 54 1 57 31 55 1 58 31 56 1 59 31 57 1 @SUBSTRUCTURE 1 noname 1