@MOLECULE 119057586 70 73 1 SMALL USER_CHARGES @ATOM 1 S1 -9.5883 -5.2886 3.5723 S.2 1 noname 0.1477 2 F1 2.0334 -2.0925 0.3971 F 1 noname -0.2016 3 F2 1.9278 -0.5396 1.9086 F 1 noname -0.2016 4 O1 -5.0298 0.1446 -0.2188 O.3 1 noname -0.3810 5 O2 -1.3974 -2.1616 -3.0856 O.3 1 noname -0.3926 6 O3 -6.6625 -1.3539 -1.8534 O.2 1 noname -0.2776 7 O4 -8.2000 -1.3659 0.8197 O.3 1 noname -0.2013 8 O5 2.4521 3.3315 -0.5827 O.2 1 noname -0.3027 9 O6 -9.9014 -0.9187 2.2259 O.2 1 noname -0.2535 10 O7 -9.4162 -5.6440 5.1125 O.2 1 noname -0.3175 11 C1 -3.6944 -1.8545 -0.7645 C.3 1 noname 0.0094 12 C2 -2.6627 -1.5794 0.3982 C.3 1 noname -0.0288 13 C3 -1.1402 -1.7571 0.0045 C.3 1 noname -0.0254 14 C4 -0.9446 -0.6834 -1.1630 C.3 1 noname 0.0010 15 C5 -5.0038 -1.2871 -0.0624 C.3 1 noname 0.1334 16 C6 -3.3529 -2.1850 1.6370 C.3 1 noname -0.0437 17 C7 -3.3419 -1.1135 -2.0807 C.3 1 noname -0.0178 18 C8 -4.8230 -1.6941 1.4702 C.3 1 noname -0.0071 19 C9 -1.8475 -1.0011 -2.4158 C.3 1 noname 0.0590 20 C10 0.5253 -0.2623 -1.5289 C.3 1 noname 0.0186 21 C11 -0.1383 -1.5162 1.1871 C.3 1 noname 0.0188 22 C12 -3.7523 -3.3555 -1.2396 C.3 1 noname -0.0561 23 C13 1.2747 -1.0262 0.8058 C.3 1 noname 0.2705 24 C14 1.2431 -0.0214 -0.2469 C.2 1 noname 0.0161 25 C15 -6.4001 -1.6483 -0.6673 C.2 1 noname 0.1750 26 C16 -5.0522 -0.5872 2.5380 C.3 1 noname -0.0593 27 C17 1.3804 -1.2481 -2.4033 C.3 1 noname -0.0517 28 C18 0.4391 0.9717 -2.3338 C.2 1 noname -0.0393 29 C19 1.8367 1.1359 0.0414 C.2 1 noname 0.0440 30 C20 -7.3972 -2.3293 0.1535 C.3 1 noname 0.1179 31 C21 1.0145 2.1317 -2.0332 C.2 1 noname 0.0171 32 C22 1.8194 2.2838 -0.8365 C.2 1 noname 0.0690 33 C23 -9.1948 -1.7668 1.6395 C.2 1 noname 0.1423 34 C24 -9.4452 -3.1909 1.8414 C.3 1 noname 0.0405 35 C25 -9.2796 -3.5328 3.3234 C.3 1 noname 0.0151 36 C26 -8.4153 -6.2477 2.6005 C.3 1 noname -0.0057 37 H1 -2.7104 -0.5246 0.6970 H 1 noname 0.0312 38 H2 -0.9618 -2.7568 -0.3921 H 1 noname 0.0312 39 H3 -1.3329 0.2540 -0.7270 H 1 noname 0.0344 40 H4 -3.3237 -3.2728 1.5738 H 1 noname 0.0273 41 H5 -2.8978 -1.8815 2.5798 H 1 noname 0.0273 42 H6 -3.8667 -1.5821 -2.9132 H 1 noname 0.0300 43 H7 -3.6837 -0.0886 -1.9360 H 1 noname 0.0300 44 H8 -5.4821 -2.5208 1.7490 H 1 noname 0.0334 45 H9 -1.7987 -0.1810 -3.1149 H 1 noname 0.0603 46 H10 -0.5816 -0.8247 1.9037 H 1 noname 0.0334 47 H11 -0.0440 -2.4405 1.7570 H 1 noname 0.0334 48 H12 -4.4857 -3.4553 -2.0398 H 1 noname 0.0237 49 H13 -4.0397 -3.9909 -0.4020 H 1 noname 0.0237 50 H14 -2.7715 -3.6587 -1.6059 H 1 noname 0.0237 51 H15 -4.8958 -1.0042 3.5329 H 1 noname 0.0234 52 H16 -6.0720 -0.2108 2.4580 H 1 noname 0.0234 53 H17 -4.3494 0.2292 2.3717 H 1 noname 0.0234 54 H18 2.3688 -0.8205 -2.5716 H 1 noname 0.0243 55 H19 0.8853 -1.4069 -3.3613 H 1 noname 0.0243 56 H20 1.4806 -2.2011 -1.8837 H 1 noname 0.0243 57 H21 -5.8333 0.5056 0.2106 H 1 noname 0.2115 58 H22 -0.0922 0.9322 -3.1683 H 1 noname 0.0586 59 H23 -1.9738 -2.3370 -3.8585 H 1 noname 0.2104 60 H24 2.3160 1.2138 0.9042 H 1 noname 0.0665 61 H25 -8.0279 -2.9509 -0.4820 H 1 noname 0.0657 62 H26 -6.8946 -2.9557 0.8906 H 1 noname 0.0657 63 H27 0.8912 2.9062 -2.6374 H 1 noname 0.0660 64 H28 -10.4604 -3.4298 1.5246 H 1 noname 0.0377 65 H29 -8.7348 -3.7717 1.2529 H 1 noname 0.0377 66 H30 -9.9899 -2.9521 3.9119 H 1 noname 0.0351 67 H31 -8.2643 -3.2940 3.6402 H 1 noname 0.0351 68 H32 -8.5333 -6.0041 1.5447 H 1 noname 0.0310 69 H33 -8.6022 -7.3109 2.7512 H 1 noname 0.0310 70 H34 -7.4000 -6.0088 2.9173 H 1 noname 0.0310 @BOND 1 1 10 2 2 1 35 1 3 1 36 1 4 2 23 1 5 3 23 1 6 15 4 1 7 4 57 1 8 19 5 1 9 5 59 1 10 6 25 2 11 7 30 1 12 7 33 1 13 8 32 2 14 9 33 2 15 11 12 1 16 11 15 1 17 11 17 1 18 11 22 1 19 12 13 1 20 12 16 1 21 12 37 1 22 13 14 1 23 13 21 1 24 13 38 1 25 14 19 1 26 14 20 1 27 14 39 1 28 15 18 1 29 15 25 1 30 16 18 1 31 16 40 1 32 16 41 1 33 17 19 1 34 17 42 1 35 17 43 1 36 18 26 1 37 18 44 1 38 19 45 1 39 20 24 1 40 20 27 1 41 20 28 1 42 21 23 1 43 21 46 1 44 21 47 1 45 22 48 1 46 22 49 1 47 22 50 1 48 23 24 1 49 24 29 2 50 25 30 1 51 26 51 1 52 26 52 1 53 26 53 1 54 27 54 1 55 27 55 1 56 27 56 1 57 28 31 2 58 28 58 1 59 29 32 1 60 29 60 1 61 30 61 1 62 30 62 1 63 31 32 1 64 31 63 1 65 33 34 1 66 34 35 1 67 34 64 1 68 34 65 1 69 35 66 1 70 35 67 1 71 36 68 1 72 36 69 1 73 36 70 1 @SUBSTRUCTURE 1 noname 1