@MOLECULE 76962472 68 67 1 SMALL USER_CHARGES @ATOM 1 P1 0.0059 -0.3078 -0.1616 P 1 noname 0.0188 2 F1 -2.7709 -6.3693 3.3435 F 1 noname -0.1922 3 F2 7.1532 1.8633 -1.1319 F 1 noname -0.1922 4 F3 7.3920 -0.3041 -1.6395 F 1 noname -0.1922 5 F4 -1.6295 -5.4884 5.0563 F 1 noname -0.1922 6 F5 -4.0075 -4.8936 6.3351 F 1 noname -0.1922 7 F6 8.8667 -0.6821 0.6683 F 1 noname -0.1922 8 F7 8.6279 1.4853 1.1759 F 1 noname -0.1922 9 F8 -5.1489 -5.7745 4.6224 F 1 noname -0.1922 10 F9 6.3943 -0.9958 0.8444 F 1 noname -0.1925 11 F10 6.1554 1.1716 1.3520 F 1 noname -0.1925 12 F11 -3.0753 -3.1443 4.8141 F 1 noname -0.1925 13 F12 -4.2168 -4.0252 3.1014 F 1 noname -0.1925 14 F13 9.6256 2.1770 -1.3080 F 1 noname -0.1922 15 F14 9.8644 0.0095 -1.8156 F 1 noname -0.1922 16 F15 -3.7031 -8.1186 4.8645 F 1 noname -0.1922 17 F16 -2.5616 -7.2377 6.5772 F 1 noname -0.1922 18 F17 -0.6974 -3.7391 3.5353 F 1 noname -0.1995 19 F18 -1.8388 -4.6200 1.8225 F 1 noname -0.1995 20 F19 4.6807 1.5496 -0.9558 F 1 noname -0.1995 21 F20 4.9195 -0.6178 -1.4634 F 1 noname -0.1995 22 F21 -6.0810 -7.5238 6.1433 F 1 noname -0.1921 23 F22 11.1003 1.7990 0.9999 F 1 noname -0.1921 24 F23 11.3392 -0.3685 0.4923 F 1 noname -0.1921 25 F24 -4.9396 -6.6429 7.8561 F 1 noname -0.1921 26 F25 12.3369 0.3232 -1.9917 F 1 noname -0.1889 27 F26 12.0981 2.4906 -1.4841 F 1 noname -0.1889 28 F27 -3.4938 -8.9870 8.0982 F 1 noname -0.1889 29 F28 -4.6352 -9.8680 6.3855 F 1 noname -0.1889 30 F29 -5.6329 -10.5596 8.8695 F 1 noname -0.1647 31 F30 -7.0132 -9.2732 7.6643 F 1 noname -0.1647 32 F31 -5.8718 -8.3922 9.3771 F 1 noname -0.1647 33 F32 14.6469 1.5127 -1.0468 F 1 noname -0.1647 34 F33 13.5728 2.1126 0.8238 F 1 noname -0.1647 35 F34 13.8116 -0.0548 0.3162 F 1 noname -0.1647 36 O1 -1.1525 -0.6584 0.7907 O.3 1 noname -0.1534 37 O2 1.3361 -0.3427 0.6135 O.3 1 noname -0.1534 38 O3 0.0540 -1.3323 -1.3104 O.3 1 noname -0.1637 39 O4 -0.1999 1.0108 -0.7026 O.2 1 noname -0.1955 40 C1 7.3491 0.6080 -0.6168 C.3 1 noname 0.3842 41 C2 -2.8138 -5.4573 4.3662 C.3 1 noname 0.3842 42 C3 8.6708 0.5732 0.1532 C.3 1 noname 0.3844 43 C4 -3.9646 -5.8056 5.3124 C.3 1 noname 0.3844 44 C5 -3.0325 -4.0563 3.7914 C.3 1 noname 0.3780 45 C6 6.1983 0.2596 0.3293 C.3 1 noname 0.3780 46 C7 9.8216 0.9216 -0.7929 C.3 1 noname 0.3846 47 C8 -3.7459 -7.2066 5.8872 C.3 1 noname 0.3846 48 C9 -1.8817 -3.7079 2.8452 C.3 1 noname 0.3186 49 C10 4.8767 0.2943 -0.4407 C.3 1 noname 0.3186 50 C11 11.1432 0.8869 -0.0229 C.3 1 noname 0.3873 51 C12 -4.8967 -7.5550 6.8334 C.3 1 noname 0.3873 52 C13 -2.1003 -2.3070 2.2704 C.3 1 noname 0.0421 53 C14 3.7259 -0.0541 0.5054 C.3 1 noname 0.0421 54 C15 -4.6781 -8.9559 7.4082 C.3 1 noname 0.4091 55 C16 12.2940 1.2353 -0.9690 C.3 1 noname 0.4091 56 C17 -0.9495 -1.9586 1.3243 C.3 1 noname 0.0684 57 C18 2.4042 -0.0194 -0.2646 C.3 1 noname 0.0684 58 C19 -5.8289 -9.3043 8.3543 C.3 1 noname 0.4597 59 C20 13.6157 1.2006 -0.1990 C.3 1 noname 0.4597 60 H1 -3.0419 -2.2823 1.7218 H 1 noname 0.0354 61 H2 -2.1344 -1.5819 3.0835 H 1 noname 0.0354 62 H3 3.8816 -1.0521 0.9150 H 1 noname 0.0354 63 H4 3.6918 0.6710 1.3185 H 1 noname 0.0354 64 H5 -0.9154 -2.6838 0.5112 H 1 noname 0.0579 65 H6 -0.0080 -1.9834 1.8728 H 1 noname 0.0579 66 H7 2.4383 -0.7445 -1.0777 H 1 noname 0.0579 67 H8 2.2484 0.9787 -0.6742 H 1 noname 0.0579 68 H9 -0.7925 -1.3100 -1.8036 H 1 noname 0.2283 @BOND 1 1 36 1 2 1 37 1 3 1 38 1 4 1 39 2 5 2 41 1 6 3 40 1 7 4 40 1 8 5 41 1 9 6 43 1 10 7 42 1 11 8 42 1 12 9 43 1 13 10 45 1 14 11 45 1 15 12 44 1 16 13 44 1 17 14 46 1 18 15 46 1 19 16 47 1 20 17 47 1 21 18 48 1 22 19 48 1 23 20 49 1 24 21 49 1 25 22 51 1 26 23 50 1 27 24 50 1 28 25 51 1 29 26 55 1 30 27 55 1 31 28 54 1 32 29 54 1 33 30 58 1 34 31 58 1 35 32 58 1 36 33 59 1 37 34 59 1 38 35 59 1 39 36 56 1 40 37 57 1 41 38 68 1 42 40 42 1 43 40 45 1 44 41 43 1 45 41 44 1 46 42 46 1 47 43 47 1 48 44 48 1 49 45 49 1 50 46 50 1 51 47 51 1 52 48 52 1 53 49 53 1 54 50 55 1 55 51 54 1 56 52 56 1 57 52 60 1 58 52 61 1 59 53 57 1 60 53 62 1 61 53 63 1 62 54 58 1 63 55 59 1 64 56 64 1 65 56 65 1 66 57 66 1 67 57 67 1 @SUBSTRUCTURE 1 noname 1