@MOLECULE 76957966 86 85 1 SMALL USER_CHARGES @ATOM 1 P1 0.4641 0.5638 0.9582 P 1 noname 0.0188 2 F1 9.7410 -0.7681 -2.5338 F 1 noname -0.1922 3 F2 10.2733 -0.8735 -0.3618 F 1 noname -0.1922 4 F3 -1.5746 9.0318 5.8738 F 1 noname -0.1922 5 F4 -2.7104 7.6694 7.2399 F 1 noname -0.1922 6 F5 8.5577 -3.0183 -0.0454 F 1 noname -0.1922 7 F6 8.0253 -2.9129 -2.2174 F 1 noname -0.1922 8 F7 -0.3918 6.2548 7.7569 F 1 noname -0.1922 9 F8 0.7440 7.6172 6.3908 F 1 noname -0.1922 10 F9 10.9238 -3.5451 -0.6508 F 1 noname -0.1922 11 F10 10.3914 -3.4397 -2.8229 F 1 noname -0.1922 12 F11 -0.8963 8.1844 9.2618 F 1 noname -0.1922 13 F12 0.2395 9.5468 7.8957 F 1 noname -0.1922 14 F13 7.3749 -0.2414 -1.9284 F 1 noname -0.1922 15 F14 7.9072 -0.3467 0.2437 F 1 noname -0.1922 16 F15 -1.0701 7.1023 4.3689 F 1 noname -0.1922 17 F16 -2.2059 5.7398 5.7350 F 1 noname -0.1922 18 F17 12.6394 -1.4002 -0.9672 F 1 noname -0.1922 19 F18 12.1071 -1.2948 -3.1393 F 1 noname -0.1922 20 F19 -3.2149 9.5989 8.7448 F 1 noname -0.1922 21 F20 -2.0791 10.9613 7.3787 F 1 noname -0.1922 22 F21 5.6592 -2.3862 -1.6120 F 1 noname -0.1925 23 F22 6.1916 -2.4916 0.5601 F 1 noname -0.1925 24 F23 1.2485 5.6877 4.8859 F 1 noname -0.1925 25 F24 0.1127 4.3253 6.2520 F 1 noname -0.1925 26 F25 -0.2650 11.4763 9.4006 F 1 noname -0.1922 27 F26 -1.4008 10.1139 10.7667 F 1 noname -0.1922 28 F27 12.7575 -3.9664 -3.4283 F 1 noname -0.1922 29 F28 13.2898 -4.0718 -1.2562 F 1 noname -0.1922 30 F29 -1.7014 3.8103 4.2301 F 1 noname -0.1995 31 F30 -0.5656 5.1727 2.8640 F 1 noname -0.1995 32 F31 5.5411 0.1800 0.8491 F 1 noname -0.1995 33 F32 5.0088 0.2854 -1.3230 F 1 noname -0.1995 34 F33 14.4732 -1.8216 -3.7447 F 1 noname -0.1921 35 F34 15.0055 -1.9270 -1.5726 F 1 noname -0.1921 36 F35 -2.5836 12.8909 8.8836 F 1 noname -0.1921 37 F36 -3.7194 11.5285 10.2497 F 1 noname -0.1921 38 F37 15.6559 -4.5985 -1.8617 F 1 noname -0.1889 39 F38 15.1236 -4.4932 -4.0337 F 1 noname -0.1889 40 F39 -1.9053 12.0435 12.2716 F 1 noname -0.1889 41 F40 -0.7695 13.4059 10.9055 F 1 noname -0.1889 42 F41 17.8237 -4.1827 -3.5266 F 1 noname -0.1647 43 F42 16.8393 -2.3483 -4.3502 F 1 noname -0.1647 44 F43 17.3716 -2.4537 -2.1781 F 1 noname -0.1647 45 F44 -2.5558 14.7151 12.5606 F 1 noname -0.1647 46 F45 -3.0881 14.8204 10.3885 F 1 noname -0.1647 47 F46 -4.2239 13.4580 11.7546 F 1 noname -0.1647 48 O1 1.4629 -0.5695 0.6584 O.3 1 noname -0.1534 49 O2 0.9551 1.3727 2.1731 O.3 1 noname -0.1534 50 O3 0.3572 1.4911 -0.2667 O.3 1 noname -0.1637 51 O4 -0.8288 -0.0001 1.2477 O.2 1 noname -0.1955 52 C1 -1.4793 8.2062 6.9643 C.3 1 noname 0.3845 53 C2 9.8362 -1.5936 -1.4434 C.3 1 noname 0.3845 54 C3 -0.4870 7.0804 6.6664 C.3 1 noname 0.3844 55 C4 8.4624 -2.1928 -1.1358 C.3 1 noname 0.3844 56 C5 -0.9915 9.0099 8.1713 C.3 1 noname 0.3845 57 C6 10.8285 -2.7195 -1.7412 C.3 1 noname 0.3845 58 C7 7.4701 -1.0669 -0.8380 C.3 1 noname 0.3842 59 C8 -0.9748 6.2767 5.4594 C.3 1 noname 0.3842 60 C9 12.2023 -2.1204 -2.0488 C.3 1 noname 0.3845 61 C10 -1.9838 10.1358 8.4692 C.3 1 noname 0.3845 62 C11 6.0963 -1.6660 -0.5303 C.3 1 noname 0.3780 63 C12 0.0175 5.1508 5.1615 C.3 1 noname 0.3780 64 C13 13.1946 -3.2463 -2.3467 C.3 1 noname 0.3846 65 C14 -1.4961 10.9395 9.6762 C.3 1 noname 0.3846 66 C15 5.1040 -0.5402 -0.2325 C.3 1 noname 0.3186 67 C16 -0.4703 4.3472 3.9545 C.3 1 noname 0.3186 68 C17 14.5684 -2.6471 -2.6543 C.3 1 noname 0.3873 69 C18 -2.4883 12.0653 9.9741 C.3 1 noname 0.3873 70 C19 0.5220 3.2213 3.6566 C.3 1 noname 0.0421 71 C20 3.7302 -1.1393 0.0751 C.3 1 noname 0.0421 72 C21 15.5607 -3.7730 -2.9521 C.3 1 noname 0.4091 73 C22 -2.0006 12.8690 11.1811 C.3 1 noname 0.4091 74 C23 2.7380 -0.0134 0.3729 C.3 1 noname 0.0684 75 C24 0.0342 2.4176 2.4496 C.3 1 noname 0.0684 76 C25 16.9345 -3.1739 -3.2597 C.3 1 noname 0.4597 77 C26 -2.9928 13.9949 11.4790 C.3 1 noname 0.4597 78 H1 0.5977 2.5649 4.5236 H 1 noname 0.0354 79 H2 1.5007 3.6481 3.4375 H 1 noname 0.0354 80 H3 3.3827 -1.7118 -0.7849 H 1 noname 0.0354 81 H4 3.8060 -1.7956 0.9420 H 1 noname 0.0354 82 H5 -0.9445 1.9908 2.6687 H 1 noname 0.0579 83 H6 -0.0415 3.0740 1.5826 H 1 noname 0.0579 84 H7 2.6622 0.6429 -0.4940 H 1 noname 0.0579 85 H8 3.0855 0.5591 1.2329 H 1 noname 0.0579 86 H9 0.0447 0.9763 -1.0398 H 1 noname 0.2283 @BOND 1 1 48 1 2 1 49 1 3 1 50 1 4 1 51 2 5 2 53 1 6 3 53 1 7 4 52 1 8 5 52 1 9 6 55 1 10 7 55 1 11 8 54 1 12 9 54 1 13 10 57 1 14 11 57 1 15 12 56 1 16 13 56 1 17 14 58 1 18 15 58 1 19 16 59 1 20 17 59 1 21 18 60 1 22 19 60 1 23 20 61 1 24 21 61 1 25 22 62 1 26 23 62 1 27 24 63 1 28 25 63 1 29 26 65 1 30 27 65 1 31 28 64 1 32 29 64 1 33 30 67 1 34 31 67 1 35 32 66 1 36 33 66 1 37 34 68 1 38 35 68 1 39 36 69 1 40 37 69 1 41 38 72 1 42 39 72 1 43 40 73 1 44 41 73 1 45 42 76 1 46 43 76 1 47 44 76 1 48 45 77 1 49 46 77 1 50 47 77 1 51 48 74 1 52 49 75 1 53 50 86 1 54 52 54 1 55 52 56 1 56 53 55 1 57 53 57 1 58 54 59 1 59 55 58 1 60 56 61 1 61 57 60 1 62 58 62 1 63 59 63 1 64 60 64 1 65 61 65 1 66 62 66 1 67 63 67 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 75 1 75 70 78 1 76 70 79 1 77 71 74 1 78 71 80 1 79 71 81 1 80 72 76 1 81 73 77 1 82 74 84 1 83 74 85 1 84 75 82 1 85 75 83 1 @SUBSTRUCTURE 1 noname 1