@MOLECULE 71587947 60 63 1 SMALL USER_CHARGES @ATOM 1 S1 2.6809 -0.3408 0.7991 S.3 1 noname -0.1316 2 O1 -1.6373 1.0415 1.3656 O.2 1 noname -0.2865 3 O2 -0.1308 -3.6822 1.6077 O.2 1 noname -0.2892 4 O3 2.4563 2.9071 -0.6239 O.2 1 noname -0.2885 5 O4 -4.5671 -1.9958 3.0622 O.3 1 noname -0.2126 6 O5 -5.2434 -3.0237 1.2209 O.2 1 noname -0.2478 7 N1 0.2031 -0.3493 0.7560 N.3 1 noname -0.0440 8 N2 1.1532 2.3402 1.0609 N.3 1 noname -0.0635 9 N3 -1.9148 -2.2872 1.7427 N.3 1 noname -0.0624 10 N4 2.3217 4.7279 2.2072 N.3 1 noname -0.3166 11 C1 1.1896 0.1934 -0.1312 C.3 1 noname 0.0886 12 C2 0.3853 -1.3774 1.7296 C.3 1 noname 0.1060 13 C3 1.9054 -1.7166 1.7335 C.3 1 noname 0.0365 14 C4 0.4167 1.5328 0.1254 C.3 1 noname 0.1135 15 C5 -0.5846 0.7167 0.7749 C.2 1 noname 0.0600 16 C6 2.4251 -1.7126 3.1725 C.3 1 noname -0.0486 17 C7 2.1330 -3.0303 0.9829 C.3 1 noname -0.0486 18 C8 -0.5627 -2.5105 1.6520 C.2 1 noname 0.0515 19 C9 2.2288 3.0415 0.6015 C.2 1 noname 0.0519 20 C10 -2.9155 -3.3226 1.8126 C.3 1 noname 0.1255 21 C11 3.1620 3.8283 1.4281 C.3 1 noname 0.1045 22 C12 -2.7668 -4.1771 0.5927 C.2 1 noname -0.0431 23 C13 4.3079 4.5904 0.7743 C.2 1 noname -0.0438 24 C14 -4.2863 -2.7804 1.9976 C.2 1 noname 0.1464 25 C15 -2.3548 -5.5462 0.6679 C.2 1 noname -0.0495 26 C16 -2.9448 -3.5995 -0.7038 C.2 1 noname -0.0495 27 C17 5.1620 5.3626 1.6198 C.2 1 noname -0.0499 28 C18 4.6319 4.6321 -0.6341 C.2 1 noname -0.0499 29 C19 -2.1961 -6.3221 -0.5097 C.2 1 noname -0.0585 30 C20 -2.7871 -4.3750 -1.8802 C.2 1 noname -0.0585 31 C21 6.2423 6.1333 1.1255 C.2 1 noname -0.0586 32 C22 5.7222 5.4045 -1.1415 C.2 1 noname -0.0586 33 C23 -2.4217 -5.7382 -1.7803 C.2 1 noname -0.0611 34 C24 6.5171 6.1486 -0.2688 C.2 1 noname -0.0611 35 H1 1.1768 -0.1680 -1.1712 H 1 noname 0.0611 36 H2 0.1873 -0.9351 2.6982 H 1 noname 0.0583 37 H3 0.0445 2.0176 -0.7868 H 1 noname 0.0592 38 H4 1.6732 -3.8492 1.5360 H 1 noname 0.0245 39 H5 1.6849 -2.9646 -0.0086 H 1 noname 0.0245 40 H6 3.2033 -3.2128 0.8864 H 1 noname 0.0245 41 H7 1.9645 -2.5298 3.7275 H 1 noname 0.0245 42 H8 2.1737 -0.7641 3.6469 H 1 noname 0.0245 43 H9 3.5075 -1.8411 3.1682 H 1 noname 0.0245 44 H10 0.9178 2.2772 2.0152 H 1 noname 0.1319 45 H11 -2.2225 -1.3771 1.8003 H 1 noname 0.1322 46 H12 -2.7003 -3.8895 2.7234 H 1 noname 0.0630 47 H13 3.5580 3.1477 2.1758 H 1 noname 0.0611 48 H14 1.6802 4.1804 2.7845 H 1 noname 0.1194 49 H15 1.7855 5.3259 1.5754 H 1 noname 0.1194 50 H16 -2.1381 -5.9856 1.5615 H 1 noname 0.0626 51 H17 -3.1677 -2.6084 -0.8148 H 1 noname 0.0626 52 H18 5.0196 5.3932 2.6087 H 1 noname 0.0626 53 H19 4.1301 4.1372 -1.3732 H 1 noname 0.0626 54 H20 -5.2702 -1.3162 2.9981 H 1 noname 0.2213 55 H21 -1.9193 -7.3015 -0.4410 H 1 noname 0.0622 56 H22 -2.9368 -3.9515 -2.7959 H 1 noname 0.0622 57 H23 6.8209 6.6751 1.7675 H 1 noname 0.0622 58 H24 5.9193 5.4119 -2.1423 H 1 noname 0.0622 59 H25 -2.3205 -6.3014 -2.6247 H 1 noname 0.0622 60 H26 7.2935 6.7023 -0.6307 H 1 noname 0.0622 @BOND 1 1 11 1 2 1 13 1 3 2 15 2 4 3 18 2 5 4 19 2 6 5 24 1 7 5 54 1 8 6 24 2 9 7 11 1 10 7 12 1 11 7 15 1 12 14 8 1 13 8 19 1 14 8 44 1 15 9 18 1 16 20 9 1 17 9 45 1 18 21 10 1 19 10 48 1 20 10 49 1 21 11 14 1 22 11 35 1 23 12 13 1 24 12 18 1 25 12 36 1 26 13 16 1 27 13 17 1 28 14 15 1 29 14 37 1 30 16 41 1 31 16 42 1 32 16 43 1 33 17 38 1 34 17 39 1 35 17 40 1 36 19 21 1 37 20 22 1 38 20 24 1 39 20 46 1 40 21 23 1 41 21 47 1 42 22 25 2 43 22 26 1 44 23 27 2 45 23 28 1 46 25 29 1 47 25 50 1 48 26 30 2 49 26 51 1 50 27 31 1 51 27 52 1 52 28 32 2 53 28 53 1 54 29 33 2 55 29 55 1 56 30 33 1 57 30 56 1 58 31 34 2 59 31 57 1 60 32 34 1 61 32 58 1 62 33 59 1 63 34 60 1 @SUBSTRUCTURE 1 noname 1