@MOLECULE FDBD00248 106 107 0 0 0 SMALL USER_CHARGES @ATOM 1 O 5.1281 4.0590 -1.8354 O.3 1 UNK -0.4711 2 Al 3.8455 5.2371 -1.4733 Al 1 UNK 0.9372 3 O1 4.2381 6.7656 -0.6482 O.3 1 UNK -0.4711 4 O2 2.1765 4.8607 -1.9500 O.3 1 UNK -0.2883 5 S 1.2343 5.5812 -1.0331 S.O2 1 UNK 0.1860 6 O3 1.1207 6.9578 -1.4755 O.2 1 UNK -0.1203 7 O4 1.6109 5.2885 0.3370 O.2 1 UNK -0.1203 8 O5 -0.0377 4.8527 -1.3580 O.3 1 UNK -0.2150 9 C -1.1049 5.3464 -0.5448 C.3 1 UNK 0.1076 10 C1 -2.3733 4.5043 -0.7687 C.3 1 UNK 0.1183 11 O6 -2.1159 3.1629 -0.3325 O.3 1 UNK -0.3401 12 C2 -3.2690 2.3365 -0.5380 C.3 1 UNK 0.1940 13 O7 -2.9907 0.9745 -0.1979 O.3 1 UNK -0.3121 14 C3 -2.1807 0.3324 -1.1953 C.3 1 UNK 0.2325 15 C4 -0.7523 0.9018 -1.2570 C.3 1 UNK 0.1354 16 O8 -0.1833 0.8810 0.0553 O.3 1 UNK -0.2122 17 S1 1.2697 1.2474 -0.0033 S.O2 1 UNK 0.1861 18 O9 1.4025 2.5701 -0.5789 O.2 1 UNK -0.1203 19 O10 2.0138 0.1358 -0.5633 O.2 1 UNK -0.1203 20 O11 1.5701 1.3350 1.4624 O.3 1 UNK -0.2883 21 Al1 3.2416 1.9242 1.6725 Al 1 UNK 0.9372 22 O12 3.7894 3.3776 0.8023 O.3 1 UNK -0.4711 23 O13 4.3634 1.0589 2.7536 O.3 1 UNK -0.4711 24 O14 -2.8122 0.3348 -2.4807 O.3 1 UNK -0.3099 25 C5 -3.9523 -0.5311 -2.3977 C.3 1 UNK 0.2224 26 O15 -5.0547 0.2468 -1.9092 O.3 1 UNK -0.1828 27 S2 -6.3342 -0.5149 -1.6920 S.O2 1 UNK 0.1884 28 O16 -6.4730 -1.5375 -2.7118 O.2 1 UNK -0.1203 29 O17 -7.4034 0.4435 -1.4926 O.2 1 UNK -0.1203 30 O18 -6.0413 -1.1738 -0.3764 O.3 1 UNK -0.2883 31 Al2 -7.4870 -2.0804 0.1827 Al 1 UNK 0.9372 32 O19 -7.3331 -3.7478 0.7897 O.3 1 UNK -0.4711 33 O20 -9.0908 -1.3107 0.1363 O.3 1 UNK -0.4711 34 C6 -3.5418 -1.5973 -1.3588 C.3 1 UNK 0.1758 35 O21 -3.5133 -2.9147 -1.9095 O.3 1 UNK -0.2063 36 S3 -4.3036 -3.8619 -1.0495 S.O2 1 UNK 0.1864 37 O22 -4.0515 -3.5958 0.3556 O.2 1 UNK -0.1203 38 O23 -5.6665 -3.9114 -1.5398 O.2 1 UNK -0.1203 39 O24 -3.6218 -5.1459 -1.4136 O.3 1 UNK -0.2883 40 Al3 -4.1979 -6.4249 -0.3211 Al 1 UNK 0.9372 41 O25 -5.8722 -6.4173 0.2768 O.3 1 UNK -0.4711 42 O26 -3.0795 -7.7194 0.1706 O.3 1 UNK -0.4711 43 C7 -2.1414 -1.1700 -0.8927 C.3 1 UNK 0.1787 44 O27 -1.9795 -1.4220 0.5051 O.3 1 UNK -0.2059 45 S4 -0.9943 -2.5327 0.7283 S.O2 1 UNK 0.1864 46 O28 -1.3522 -3.6823 -0.0816 O.2 1 UNK -0.1203 47 O29 0.3469 -1.9866 0.6544 O.2 1 UNK -0.1203 48 O30 -1.3051 -2.8473 2.1602 O.3 1 UNK -0.2883 49 Al4 -0.5415 -4.4118 2.5833 Al 1 UNK 0.9372 50 O31 -1.2342 -5.9289 1.9425 O.3 1 UNK -0.4711 51 O32 0.8971 -4.4654 3.6282 O.3 1 UNK -0.4711 52 C8 -4.4321 2.8228 0.3479 C.3 1 UNK 0.1711 53 O33 -5.5186 1.8987 0.1876 O.3 1 UNK -0.2064 54 S5 -6.6155 1.9541 1.2176 S.O2 1 UNK 0.1864 55 O34 -7.1091 0.6083 1.4307 O.2 1 UNK -0.1203 56 O35 -6.2036 2.7485 2.3607 O.2 1 UNK -0.1203 57 O36 -7.6551 2.7094 0.4478 O.3 1 UNK -0.2883 58 Al5 -9.1777 2.6847 1.3569 Al 1 UNK 0.9372 59 C9 -4.7946 4.2502 -0.1095 C.3 1 UNK 0.1536 60 O37 -5.8622 4.7828 0.6806 O.3 1 UNK -0.2087 61 S6 -6.8459 5.5668 -0.1425 S.O2 1 UNK 0.1863 62 O38 -7.2171 4.7994 -1.3169 O.2 1 UNK -0.1203 63 O39 -6.3947 6.9362 -0.2854 O.2 1 UNK -0.1203 64 O40 -7.9974 5.5489 0.8161 O.3 1 UNK -0.2883 65 Al6 -9.4578 6.1045 -0.0234 Al 1 UNK 0.9372 66 O41 -10.9905 5.2426 0.2466 O.3 1 UNK -0.4711 67 O42 -9.3920 7.5046 -1.1200 O.3 1 UNK -0.4711 68 C10 -3.5316 5.1209 0.0420 C.3 1 UNK 0.1490 69 O43 -3.7786 6.4604 -0.3922 O.3 1 UNK -0.2089 70 S7 -3.5972 7.4173 0.7513 S.O2 1 UNK 0.1863 71 O44 -4.5361 7.0891 1.8076 O.2 1 UNK -0.1203 72 O45 -2.1836 7.5381 1.0516 O.2 1 UNK -0.1203 73 O46 -4.0522 8.6814 0.0870 O.3 1 UNK -0.2883 74 Al7 -4.0121 10.0042 1.2779 Al 1 UNK 0.9372 75 O47 -5.4981 10.9291 1.6105 O.3 1 UNK -0.4711 76 O48 -2.5027 10.4012 2.1314 O.3 1 UNK -0.4711 77 O49 -9.4542 3.8877 2.6373 O.3 1 UNK -0.4711 78 O50 -10.4149 1.4600 0.9917 O.3 1 UNK -0.4711 79 H 5.9791 4.3999 -1.5184 H 1 UNK 0.1687 80 H1 5.1902 6.7993 -0.4659 H 1 UNK 0.1687 81 H2 -1.3058 6.3648 -0.8045 H 1 UNK 0.0611 82 H3 -0.8193 5.2827 0.4844 H 1 UNK 0.0611 83 H4 -2.6418 4.4921 -1.8044 H 1 UNK 0.0648 84 H5 -3.5332 2.4010 -1.5729 H 1 UNK 0.0939 85 H6 -0.7831 1.9085 -1.6183 H 1 UNK 0.0640 86 H7 -0.1558 0.3084 -1.9181 H 1 UNK 0.0640 87 H8 3.0624 3.7239 0.2615 H 1 UNK 0.1687 88 H9 3.9105 0.2961 3.1460 H 1 UNK 0.1687 89 H10 -4.2374 -0.9749 -3.3286 H 1 UNK 0.0962 90 H11 -6.4033 -4.0213 0.7513 H 1 UNK 0.1687 91 H12 -9.0076 -0.4110 -0.2166 H 1 UNK 0.1687 92 H13 -4.2486 -1.6462 -0.5570 H 1 UNK 0.0702 93 H14 -6.3413 -5.6492 -0.0850 H 1 UNK 0.1687 94 H15 -2.2140 -7.5731 -0.2423 H 1 UNK 0.1687 95 H16 -1.3308 -1.6872 -1.3621 H 1 UNK 0.0705 96 H17 -2.0088 -5.7249 1.3955 H 1 UNK 0.1687 97 H18 1.1422 -3.5634 3.8875 H 1 UNK 0.1687 98 H19 -4.1813 2.8586 1.3875 H 1 UNK 0.0700 99 H20 -5.1258 4.2379 -1.1269 H 1 UNK 0.0677 100 H21 -10.8454 4.5118 0.8677 H 1 UNK 0.1687 101 H22 -8.4861 7.8502 -1.1492 H 1 UNK 0.1687 102 H23 -3.2625 5.1517 1.0771 H 1 UNK 0.0676 103 H24 -6.2221 10.5851 1.0642 H 1 UNK 0.1687 104 H25 -1.7970 9.8058 1.8342 H 1 UNK 0.1687 105 H26 -8.6840 4.4738 2.7020 H 1 UNK 0.1687 106 H27 -10.1025 0.8893 0.2723 H 1 UNK 0.1687 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 4 5 1 5 5 6 2 6 5 7 2 7 5 8 1 8 8 9 1 9 9 10 1 10 10 11 1 11 10 68 1 12 11 12 1 13 12 13 1 14 12 52 1 15 13 14 1 16 14 15 1 17 14 24 1 18 14 43 1 19 15 16 1 20 16 17 1 21 17 18 2 22 17 19 2 23 17 20 1 24 20 21 1 25 21 22 1 26 21 23 1 27 24 25 1 28 25 26 1 29 25 34 1 30 26 27 1 31 27 28 2 32 27 29 2 33 27 30 1 34 30 31 1 35 31 32 1 36 31 33 1 37 34 35 1 38 34 43 1 39 35 36 1 40 36 37 2 41 36 38 2 42 36 39 1 43 39 40 1 44 40 41 1 45 40 42 1 46 43 44 1 47 44 45 1 48 45 46 2 49 45 47 2 50 45 48 1 51 48 49 1 52 49 50 1 53 49 51 1 54 52 53 1 55 52 59 1 56 53 54 1 57 54 55 2 58 54 56 2 59 54 57 1 60 57 58 1 61 58 77 1 62 58 78 1 63 59 60 1 64 59 68 1 65 60 61 1 66 61 62 2 67 61 63 2 68 61 64 1 69 64 65 1 70 65 66 1 71 65 67 1 72 68 69 1 73 69 70 1 74 70 71 2 75 70 72 2 76 70 73 1 77 73 74 1 78 74 75 1 79 74 76 1 80 1 79 1 81 3 80 1 82 9 81 1 83 9 82 1 84 10 83 1 85 12 84 1 86 15 85 1 87 15 86 1 88 22 87 1 89 23 88 1 90 25 89 1 91 32 90 1 92 33 91 1 93 34 92 1 94 41 93 1 95 42 94 1 96 43 95 1 97 50 96 1 98 51 97 1 99 52 98 1 100 59 99 1 101 66 100 1 102 67 101 1 103 68 102 1 104 75 103 1 105 76 104 1 106 77 105 1 107 78 106 1