@MOLECULE 76967285 92 91 1 SMALL USER_CHARGES @ATOM 1 P1 0.0365 -0.2030 0.5009 P 1 noname 0.0188 2 F1 9.6586 -2.4275 -1.0784 F 1 noname -0.1922 3 F2 9.9756 -1.2728 0.8133 F 1 noname -0.1922 4 F3 -5.5484 2.4974 -7.3441 F 1 noname -0.1922 5 F4 -4.2265 4.3044 -7.3437 F 1 noname -0.1922 6 F5 -6.3801 5.8797 -6.6197 F 1 noname -0.1922 7 F6 -7.7020 4.0728 -6.6201 F 1 noname -0.1922 8 F7 11.2987 0.6945 -0.6091 F 1 noname -0.1922 9 F8 10.9817 -0.4603 -2.5008 F 1 noname -0.1922 10 F9 8.8270 0.9548 -0.3539 F 1 noname -0.1922 11 F10 8.5100 -0.1999 -2.2456 F 1 noname -0.1922 12 F11 -5.0298 4.8915 -4.7642 F 1 noname -0.1922 13 F12 -6.3517 3.0846 -4.7646 F 1 noname -0.1922 14 F13 12.1304 -2.6878 -1.3336 F 1 noname -0.1922 15 F14 12.4473 -1.5331 0.5581 F 1 noname -0.1922 16 F15 -6.8987 3.4857 -9.1996 F 1 noname -0.1922 17 F16 -5.5768 5.2926 -9.1992 F 1 noname -0.1922 18 F17 -2.8762 3.3162 -5.4883 F 1 noname -0.1922 19 F18 -4.1981 1.5092 -5.4887 F 1 noname -0.1922 20 F19 7.5039 -1.0124 1.0686 F 1 noname -0.1922 21 F20 7.1869 -2.1671 -0.8231 F 1 noname -0.1922 22 F21 -9.0522 5.0610 -8.4755 F 1 noname -0.1922 23 F22 -7.7303 6.8679 -8.4751 F 1 noname -0.1922 24 F23 13.4535 -0.7206 -2.7561 F 1 noname -0.1922 25 F24 13.7704 0.4341 -0.8644 F 1 noname -0.1922 26 F25 6.0383 0.0605 -1.9904 F 1 noname -0.1925 27 F26 6.3552 1.2152 -0.0987 F 1 noname -0.1925 28 F27 -5.0015 2.0964 -2.9092 F 1 noname -0.1925 29 F28 -3.6796 3.9033 -2.9088 F 1 noname -0.1925 30 F29 -6.9270 6.2808 -11.0546 F 1 noname -0.1922 31 F30 14.9191 -1.7935 0.3029 F 1 noname -0.1922 32 F31 14.6021 -2.9482 -1.5888 F 1 noname -0.1922 33 F32 -8.2489 4.4739 -11.0550 F 1 noname -0.1922 34 F33 5.0321 -0.7520 1.3238 F 1 noname -0.1995 35 F34 4.7152 -1.9068 -0.5679 F 1 noname -0.1995 36 F35 -2.8479 0.5210 -3.6332 F 1 noname -0.1995 37 F36 -1.5260 2.3279 -3.6329 F 1 noname -0.1995 38 F37 -9.0806 7.8561 -10.3305 F 1 noname -0.1921 39 F38 -10.4025 6.0492 -10.3309 F 1 noname -0.1921 40 F39 16.2422 0.1737 -1.1196 F 1 noname -0.1921 41 F40 15.9252 -0.9810 -3.0113 F 1 noname -0.1921 42 F41 17.0739 -3.2085 -1.8441 F 1 noname -0.1889 43 F42 17.3908 -2.0538 0.0477 F 1 noname -0.1889 44 F43 -9.5992 5.4621 -12.9104 F 1 noname -0.1889 45 F44 -8.2773 7.2690 -12.9101 F 1 noname -0.1889 46 F45 19.6069 -2.1268 -1.6039 F 1 noname -0.1647 47 F46 18.7139 -0.0866 -1.3748 F 1 noname -0.1647 48 F47 18.3969 -1.2413 -3.2665 F 1 noname -0.1647 49 F48 -10.7478 7.6896 -14.0777 F 1 noname -0.1647 50 F49 -10.4309 8.8443 -12.1860 F 1 noname -0.1647 51 F50 -11.7528 7.0374 -12.1864 F 1 noname -0.1647 52 O1 1.3119 0.4220 -0.0943 O.3 1 noname -0.1534 53 O2 -1.1760 0.6841 0.1626 O.3 1 noname -0.1534 54 O3 -0.1730 -1.6076 -0.0948 O.3 1 noname -0.1637 55 O4 0.1736 -0.3036 1.9308 O.2 1 noname -0.1955 56 C1 9.8451 -1.1770 -0.5481 C.3 1 noname 0.3845 57 C2 -5.3619 3.7479 -6.8138 C.3 1 noname 0.3845 58 C3 11.1122 -0.5560 -1.1394 C.3 1 noname 0.3845 59 C4 -6.5666 4.6293 -7.1500 C.3 1 noname 0.3845 60 C5 8.6405 -0.2957 -0.8842 C.3 1 noname 0.3844 61 C6 -5.2163 3.6410 -5.2945 C.3 1 noname 0.3844 62 C7 12.3169 -1.4374 -0.8033 C.3 1 noname 0.3845 63 C8 -6.7122 4.7361 -8.6693 C.3 1 noname 0.3845 64 C9 -4.0117 2.7597 -4.9584 C.3 1 noname 0.3842 65 C10 7.3734 -0.9166 -0.2928 C.3 1 noname 0.3842 66 C11 -7.9168 5.6175 -9.0054 C.3 1 noname 0.3845 67 C12 13.5840 -0.8164 -1.3947 C.3 1 noname 0.3845 68 C13 -3.8660 2.6528 -3.4391 C.3 1 noname 0.3780 69 C14 6.1688 -0.0353 -0.6290 C.3 1 noname 0.3780 70 C15 14.7886 -1.6977 -1.0585 C.3 1 noname 0.3846 71 C16 -8.0624 5.7243 -10.5247 C.3 1 noname 0.3846 72 C17 -2.6614 1.7715 -3.1030 C.3 1 noname 0.3186 73 C18 4.9017 -0.6563 -0.0376 C.3 1 noname 0.3186 74 C19 16.0557 -1.0767 -1.6499 C.3 1 noname 0.3873 75 C20 -9.2671 6.6057 -10.8608 C.3 1 noname 0.3873 76 C21 3.6970 0.2251 -0.3737 C.3 1 noname 0.0421 77 C22 -2.5158 1.6646 -1.5837 C.3 1 noname 0.0421 78 C23 -9.4127 6.7125 -12.3801 C.3 1 noname 0.4091 79 C24 17.2603 -1.9581 -1.3138 C.3 1 noname 0.4091 80 C25 -1.3112 0.7833 -1.2475 C.3 1 noname 0.0684 81 C26 2.4299 -0.3959 0.2176 C.3 1 noname 0.0684 82 C27 -10.6173 7.5939 -12.7163 C.3 1 noname 0.4597 83 C28 18.5274 -1.3371 -1.9051 C.3 1 noname 0.4597 84 H1 3.5933 0.3012 -1.4561 H 1 noname 0.0354 85 H2 3.8453 1.2192 0.0479 H 1 noname 0.0354 86 H3 -3.4185 1.2222 -1.1624 H 1 noname 0.0354 87 H4 -2.3675 2.6588 -1.1620 H 1 noname 0.0354 88 H5 2.2817 -1.3901 -0.2040 H 1 noname 0.0579 89 H6 2.5337 -0.4721 1.3000 H 1 noname 0.0579 90 H7 -1.4594 -0.2109 -1.6691 H 1 noname 0.0579 91 H8 -0.4084 1.2257 -1.6688 H 1 noname 0.0579 92 H9 -0.9846 -2.0054 0.2840 H 1 noname 0.2283 @BOND 1 1 52 1 2 1 53 1 3 1 54 1 4 1 55 2 5 2 56 1 6 3 56 1 7 4 57 1 8 5 57 1 9 6 59 1 10 7 59 1 11 8 58 1 12 9 58 1 13 10 60 1 14 11 60 1 15 12 61 1 16 13 61 1 17 14 62 1 18 15 62 1 19 16 63 1 20 17 63 1 21 18 64 1 22 19 64 1 23 20 65 1 24 21 65 1 25 22 66 1 26 23 66 1 27 24 67 1 28 25 67 1 29 26 69 1 30 27 69 1 31 28 68 1 32 29 68 1 33 30 71 1 34 31 70 1 35 32 70 1 36 33 71 1 37 34 73 1 38 35 73 1 39 36 72 1 40 37 72 1 41 38 75 1 42 39 75 1 43 40 74 1 44 41 74 1 45 42 79 1 46 43 79 1 47 44 78 1 48 45 78 1 49 46 83 1 50 47 83 1 51 48 83 1 52 49 82 1 53 50 82 1 54 51 82 1 55 52 81 1 56 53 80 1 57 54 92 1 58 56 58 1 59 56 60 1 60 57 59 1 61 57 61 1 62 58 62 1 63 59 63 1 64 60 65 1 65 61 64 1 66 62 67 1 67 63 66 1 68 64 68 1 69 65 69 1 70 66 71 1 71 67 70 1 72 68 72 1 73 69 73 1 74 70 74 1 75 71 75 1 76 72 77 1 77 73 76 1 78 74 79 1 79 75 78 1 80 76 81 1 81 76 84 1 82 76 85 1 83 77 80 1 84 77 86 1 85 77 87 1 86 78 82 1 87 79 83 1 88 80 90 1 89 80 91 1 90 81 88 1 91 81 89 1 @SUBSTRUCTURE 1 noname 1