@MOLECULE 72941713 81 83 1 SMALL USER_CHARGES @ATOM 1 F1 8.8236 -8.3452 11.8458 F 1 noname -0.1872 2 F2 7.9024 -9.7900 13.1600 F 1 noname -0.1872 3 F3 6.1326 -9.3152 11.3969 F 1 noname -0.1645 4 F4 6.9888 -11.3809 11.1714 F 1 noname -0.1645 5 F5 7.5031 -9.7353 9.7112 F 1 noname -0.1645 6 O1 12.9760 -16.8235 11.0502 O.2 1 noname -0.2883 7 O2 12.6775 -12.8271 11.2102 O.2 1 noname -0.2900 8 O3 10.1888 -10.3337 10.3999 O.2 1 noname -0.2640 9 O4 15.0160 -18.5744 15.4340 O.2 1 noname -0.2954 10 O5 6.4164 -20.1546 19.4013 O.3 1 noname -0.3786 11 O6 11.2113 -20.8587 20.6486 O.2 1 noname -0.2945 12 N1 12.2651 -15.4653 12.5944 N.3 1 noname -0.0560 13 N2 10.4897 -12.5876 11.8937 N.3 1 noname -0.0670 14 N3 13.2432 -17.9355 14.2171 N.3 1 noname -0.0693 15 N4 9.1781 -20.1040 19.9477 N.3 1 noname -0.0645 16 C1 11.4200 -14.8079 11.5923 C.3 1 noname 0.0907 17 C2 10.1333 -15.4224 12.1948 C.3 1 noname -0.0274 18 C3 10.3790 -15.3676 13.7413 C.3 1 noname -0.0379 19 C4 11.9098 -15.1591 13.9468 C.3 1 noname 0.0067 20 C5 13.0789 -16.5079 12.2651 C.2 1 noname 0.0543 21 C6 13.9794 -17.3240 13.1475 C.3 1 noname 0.0906 22 C7 11.5668 -13.3353 11.5250 C.2 1 noname 0.0492 23 C8 14.7363 -18.4418 12.3285 C.3 1 noname -0.0227 24 C9 10.5464 -11.2876 12.4843 C.3 1 noname 0.0817 25 C10 10.0712 -11.3519 13.9916 C.3 1 noname -0.0239 26 C11 15.7349 -17.7797 11.3299 C.3 1 noname -0.0608 27 C12 13.7886 -19.5149 11.6665 C.3 1 noname -0.0608 28 C13 9.7294 -10.4363 11.5695 C.2 1 noname 0.2018 29 C14 10.8457 -12.1695 15.0469 C.3 1 noname -0.0608 30 C15 10.2230 -10.0140 14.7554 C.3 1 noname -0.0608 31 C16 13.7719 -18.5326 15.3115 C.2 1 noname 0.0168 32 C17 8.4651 -9.6701 11.9060 C.3 1 noname 0.3995 33 C18 12.9697 -19.0607 16.3542 C.2 1 noname 0.0038 34 C19 7.2517 -10.0330 11.0225 C.3 1 noname 0.4609 35 C20 11.6266 -19.4485 16.1689 C.2 1 noname -0.0034 36 C21 13.5255 -19.1990 17.6450 C.2 1 noname -0.0034 37 C22 8.2248 -20.8887 20.8523 C.3 1 noname 0.0297 38 C23 8.5899 -18.9734 19.2532 C.3 1 noname 0.0297 39 C24 11.3801 -19.9295 18.5729 C.2 1 noname 0.0037 40 C25 10.8569 -19.9010 17.2593 C.2 1 noname -0.0032 41 C26 12.7503 -19.6308 18.7241 C.2 1 noname -0.0032 42 C27 10.5949 -20.2922 19.7169 C.2 1 noname 0.0187 43 C28 7.0236 -21.3494 19.9683 C.3 1 noname 0.0600 44 C29 7.2836 -19.3933 18.5126 C.3 1 noname 0.0600 45 H1 11.5613 -15.1328 10.5525 H 1 noname 0.0568 46 H2 9.2042 -14.9201 11.8896 H 1 noname 0.0288 47 H3 10.0679 -16.4630 11.8559 H 1 noname 0.0288 48 H4 9.7844 -14.5658 14.1774 H 1 noname 0.0280 49 H5 10.0797 -16.3194 14.1993 H 1 noname 0.0280 50 H6 12.2922 -14.1680 14.1651 H 1 noname 0.0436 51 H7 12.2839 -15.7947 14.7538 H 1 noname 0.0436 52 H8 14.7069 -16.6403 13.6246 H 1 noname 0.0569 53 H9 15.3684 -18.9902 13.0245 H 1 noname 0.0318 54 H10 11.5807 -10.9186 12.4645 H 1 noname 0.0556 55 H11 9.6217 -13.0096 11.8215 H 1 noname 0.1318 56 H12 9.0461 -11.7402 13.9670 H 1 noname 0.0317 57 H13 12.2859 -17.8796 14.1838 H 1 noname 0.1322 58 H14 16.2649 -18.5420 10.7711 H 1 noname 0.0234 59 H15 15.2550 -17.1367 10.5996 H 1 noname 0.0234 60 H16 16.4561 -17.1556 11.8636 H 1 noname 0.0234 61 H17 14.3893 -20.3453 11.2745 H 1 noname 0.0234 62 H18 13.1166 -19.9421 12.4148 H 1 noname 0.0234 63 H19 13.1531 -19.0920 10.8700 H 1 noname 0.0234 64 H20 9.4761 -9.8947 15.5430 H 1 noname 0.0234 65 H21 10.1384 -9.1724 14.0901 H 1 noname 0.0234 66 H22 11.2255 -9.9738 15.1813 H 1 noname 0.0234 67 H23 10.3501 -12.0775 16.0134 H 1 noname 0.0234 68 H24 10.8692 -13.2177 14.7490 H 1 noname 0.0234 69 H25 11.8649 -11.7907 15.1237 H 1 noname 0.0234 70 H26 11.1856 -19.4115 15.2509 H 1 noname 0.0630 71 H27 14.4943 -18.9638 17.8464 H 1 noname 0.0630 72 H28 8.3634 -18.1843 19.9703 H 1 noname 0.0459 73 H29 9.3147 -18.5065 18.5864 H 1 noname 0.0459 74 H30 7.8617 -20.2386 21.6483 H 1 noname 0.0459 75 H31 8.7460 -21.7251 21.3179 H 1 noname 0.0459 76 H32 9.9067 -20.2132 17.0687 H 1 noname 0.0630 77 H33 13.2179 -19.7018 19.6279 H 1 noname 0.0630 78 H34 6.2934 -21.8683 20.5893 H 1 noname 0.0580 79 H35 7.4081 -21.9925 19.1766 H 1 noname 0.0580 80 H36 6.7586 -18.5022 18.1683 H 1 noname 0.0580 81 H37 7.5705 -20.0523 17.6932 H 1 noname 0.0580 @BOND 1 1 32 1 2 2 32 1 3 3 34 1 4 4 34 1 5 5 34 1 6 6 20 2 7 7 22 2 8 8 28 2 9 9 31 2 10 10 43 1 11 10 44 1 12 11 42 2 13 12 16 1 14 12 19 1 15 12 20 1 16 13 22 1 17 24 13 1 18 13 55 1 19 21 14 1 20 14 31 1 21 14 57 1 22 15 37 1 23 15 38 1 24 15 42 1 25 16 17 1 26 16 22 1 27 16 45 1 28 17 18 1 29 17 46 1 30 17 47 1 31 18 19 1 32 18 48 1 33 18 49 1 34 19 50 1 35 19 51 1 36 20 21 1 37 21 23 1 38 21 52 1 39 23 26 1 40 23 27 1 41 23 53 1 42 24 25 1 43 24 28 1 44 24 54 1 45 25 29 1 46 25 30 1 47 25 56 1 48 26 58 1 49 26 59 1 50 26 60 1 51 27 61 1 52 27 62 1 53 27 63 1 54 28 32 1 55 29 67 1 56 29 68 1 57 29 69 1 58 30 64 1 59 30 65 1 60 30 66 1 61 31 33 1 62 32 34 1 63 33 35 2 64 33 36 1 65 35 40 1 66 35 70 1 67 36 41 2 68 36 71 1 69 37 43 1 70 37 74 1 71 37 75 1 72 38 44 1 73 38 72 1 74 38 73 1 75 39 40 2 76 39 41 1 77 39 42 1 78 40 76 1 79 41 77 1 80 43 78 1 81 43 79 1 82 44 80 1 83 44 81 1 @SUBSTRUCTURE 1 noname 1