@MOLECULE 76969851 80 79 1 SMALL USER_CHARGES @ATOM 1 O1 0.4221 0.1718 3.0999 O.3 1 noname 0.0000 2 O2 1.3686 0.1908 1.0563 O.2 1 noname 0.0000 3 O3 6.5495 -3.2420 -13.8428 O.3 1 noname 0.0000 4 O4 2.8018 -7.9462 -1.5393 O.2 1 noname 0.0000 5 N1 2.0429 -2.3072 0.9565 N.3 1 noname 0.0000 6 N2 4.0463 -6.0947 -1.3020 N.3 1 noname 0.0000 7 C1 2.3563 -3.7319 1.0527 C.3 1 noname 0.0000 8 C2 1.3656 -1.8737 2.1775 C.3 1 noname 0.0000 9 C3 3.0651 -4.1856 -0.2251 C.3 1 noname 0.0000 10 C4 1.1697 -2.0767 -0.1932 C.3 1 noname 0.0000 11 C5 3.2800 -1.5463 0.7891 C.3 1 noname 0.0000 12 C6 3.3931 -5.6766 -0.1245 C.3 1 noname 0.0000 13 C7 1.0527 -0.4508 2.0815 C.2 1 noname 0.0000 14 C8 4.8664 -5.8811 -5.3947 C.3 1 noname 0.0000 15 C9 5.7524 -4.6929 -5.7742 C.3 1 noname 0.0000 16 C10 4.6232 -5.8741 -3.8842 C.3 1 noname 0.0000 17 C11 5.9956 -4.7000 -7.2848 C.3 1 noname 0.0000 18 C12 7.8661 -1.2568 -13.4803 C.3 1 noname 0.0000 19 C13 3.7372 -7.0623 -3.5047 C.3 1 noname 0.0000 20 C14 7.0336 -0.4887 -14.5089 C.3 1 noname 0.0000 21 C15 7.0051 -2.3469 -12.8390 C.3 1 noname 0.0000 22 C16 6.8816 -3.5117 -7.6642 C.3 1 noname 0.0000 23 C17 7.8946 0.6014 -15.1502 C.3 1 noname 0.0000 24 C18 3.5052 -7.0556 -2.0633 C.2 1 noname 0.0000 25 C19 7.8375 -3.1150 -11.8104 C.3 1 noname 0.0000 26 C20 7.1248 -3.5188 -9.1748 C.3 1 noname 0.0000 27 C21 7.0622 1.3696 -16.1788 C.3 1 noname 0.0000 28 C22 8.2963 -2.2137 -10.7995 C.2 1 noname 0.0000 29 C23 7.9529 -2.4082 -9.5295 C.2 1 noname 0.0000 30 C24 7.9232 2.4597 -16.8201 C.3 1 noname 0.0000 31 C25 7.0907 3.2278 -17.8486 C.3 1 noname 0.0000 32 H1 1.4339 -4.2992 1.1775 H 1 noname 0.0000 33 H2 3.0073 -3.9037 1.9098 H 1 noname 0.0000 34 H3 0.4433 -2.4409 2.3023 H 1 noname 0.0000 35 H4 2.0166 -2.0455 3.0347 H 1 noname 0.0000 36 H5 2.4141 -4.0138 -1.0823 H 1 noname 0.0000 37 H6 3.9874 -3.6183 -0.3499 H 1 noname 0.0000 38 H7 0.9361 -1.0145 -0.2649 H 1 noname 0.0000 39 H8 0.2474 -2.6440 -0.0684 H 1 noname 0.0000 40 H9 1.6747 -2.3999 -1.1035 H 1 noname 0.0000 41 H10 3.0464 -0.4840 0.7174 H 1 noname 0.0000 42 H11 3.7850 -1.8695 -0.1212 H 1 noname 0.0000 43 H12 3.9311 -1.7181 1.6463 H 1 noname 0.0000 44 H13 2.4707 -6.2439 0.0003 H 1 noname 0.0000 45 H14 4.0441 -5.8484 0.7327 H 1 noname 0.0000 46 H15 3.9126 -5.8044 -5.9167 H 1 noname 0.0000 47 H16 5.3623 -6.8094 -5.6786 H 1 noname 0.0000 48 H17 4.8873 -5.6867 -1.5611 H 1 noname 0.0000 49 H18 5.2566 -3.7647 -5.4904 H 1 noname 0.0000 50 H19 6.7063 -4.7696 -5.2523 H 1 noname 0.0000 51 H20 4.1274 -4.9458 -3.6004 H 1 noname 0.0000 52 H21 5.5771 -5.9508 -3.3623 H 1 noname 0.0000 53 H22 5.0418 -4.6233 -7.8067 H 1 noname 0.0000 54 H23 6.4915 -5.6282 -7.5686 H 1 noname 0.0000 55 H24 8.2158 -0.5697 -12.7098 H 1 noname 0.0000 56 H25 8.7227 -1.7145 -13.9750 H 1 noname 0.0000 57 H26 6.1770 -0.0310 -14.0142 H 1 noname 0.0000 58 H27 6.6839 -1.1757 -15.2794 H 1 noname 0.0000 59 H28 2.7834 -6.9856 -4.0267 H 1 noname 0.0000 60 H29 4.2331 -7.9906 -3.7886 H 1 noname 0.0000 61 H30 6.1484 -1.8892 -12.3443 H 1 noname 0.0000 62 H31 6.3857 -2.5835 -7.3804 H 1 noname 0.0000 63 H32 7.8354 -3.5884 -7.1423 H 1 noname 0.0000 64 H33 8.2444 1.2885 -14.3797 H 1 noname 0.0000 65 H34 8.7513 0.1437 -15.6449 H 1 noname 0.0000 66 H35 7.2241 -3.8916 -11.3535 H 1 noname 0.0000 67 H36 8.6942 -3.5728 -12.3051 H 1 noname 0.0000 68 H37 6.1710 -3.4421 -9.6967 H 1 noname 0.0000 69 H38 7.6207 -4.4470 -9.4586 H 1 noname 0.0000 70 H39 6.2055 1.8273 -15.6841 H 1 noname 0.0000 71 H40 6.7125 0.6825 -16.9493 H 1 noname 0.0000 72 H41 8.8696 -1.4448 -11.0451 H 1 noname 0.0000 73 H42 8.2705 -1.7842 -8.8296 H 1 noname 0.0000 74 H43 8.2729 3.1467 -16.0496 H 1 noname 0.0000 75 H44 8.7799 2.0020 -17.3148 H 1 noname 0.0000 76 H45 5.9980 -3.9402 -13.4320 H 1 noname 0.0000 77 H46 7.7041 4.0044 -18.3055 H 1 noname 0.0000 78 H47 6.2341 3.6855 -17.3540 H 1 noname 0.0000 79 H48 6.7410 2.5408 -18.6192 H 1 noname 0.0000 80 H49 -0.1656 0.9349 2.9190 H 1 noname 0.0000 @BOND 1 1 13 1 2 1 80 1 3 2 13 2 4 21 3 1 5 3 76 1 6 4 24 2 7 5 7 1 8 5 8 1 9 5 10 1 10 5 11 1 11 6 12 1 12 6 24 1 13 6 48 1 14 7 9 1 15 7 32 1 16 7 33 1 17 8 13 1 18 8 34 1 19 8 35 1 20 9 12 1 21 9 36 1 22 9 37 1 23 10 38 1 24 10 39 1 25 10 40 1 26 11 41 1 27 11 42 1 28 11 43 1 29 12 44 1 30 12 45 1 31 14 15 1 32 14 16 1 33 14 46 1 34 14 47 1 35 15 17 1 36 15 49 1 37 15 50 1 38 16 19 1 39 16 51 1 40 16 52 1 41 17 22 1 42 17 53 1 43 17 54 1 44 18 20 1 45 18 21 1 46 18 55 1 47 18 56 1 48 19 24 1 49 19 59 1 50 19 60 1 51 20 23 1 52 20 57 1 53 20 58 1 54 21 25 1 55 21 61 1 56 22 26 1 57 22 62 1 58 22 63 1 59 23 27 1 60 23 64 1 61 23 65 1 62 25 28 1 63 25 66 1 64 25 67 1 65 26 29 1 66 26 68 1 67 26 69 1 68 27 30 1 69 27 70 1 70 27 71 1 71 28 29 2 72 28 72 1 73 29 73 1 74 30 31 1 75 30 74 1 76 30 75 1 77 31 77 1 78 31 78 1 79 31 79 1 @SUBSTRUCTURE 1 noname 1