@MOLECULE FDBD00569 78 81 0 0 0 SMALL GASTEIGER @ATOM 1 S 7.1750 1.9008 -0.0900 S.O2 1 UNK 0.0268 2 O 0.2834 -3.9136 1.3464 O.2 1 UNK -0.2694 3 O1 8.5560 2.1278 -0.4736 O.2 1 UNK -0.1585 4 O2 6.1744 2.9291 -0.2962 O.2 1 UNK -0.1585 5 N -3.2724 -0.7685 -0.1748 N.4 1 UNK 0.2766 6 N1 -1.0420 -2.0530 0.9799 N.am 1 UNK -0.2867 7 N2 1.3109 -1.0159 -0.4140 N.4 1 UNK 0.2381 8 N3 -4.4279 1.5798 0.8854 N.4 1 UNK 0.2393 9 N4 -4.8371 -0.7204 -1.9875 N.4 1 UNK 0.2668 10 N5 6.6639 0.4004 -0.7624 N.3 1 UNK -0.1917 11 C -3.1324 -2.2291 -0.2976 C.3 1 UNK -0.0100 12 C1 -2.0267 -0.0129 0.0206 C.3 1 UNK -0.0100 13 C2 -2.2991 -2.7866 0.8553 C.3 1 UNK 0.0553 14 C3 -1.2204 -0.6108 1.1717 C.3 1 UNK 0.0553 15 C4 -4.3510 -0.1624 -0.8295 C.3 1 UNK 0.0402 16 C5 0.1828 -2.7417 0.9791 C.2 1 UNK 0.2641 17 C6 1.3591 -2.0134 0.5180 C.3 1 UNK 0.0558 18 C7 -4.9268 1.0088 -0.3003 C.3 1 UNK 0.0668 19 C8 2.6652 -2.1786 0.9056 C.3 1 UNK 0.0069 20 C9 3.4500 -1.2406 0.1782 C.3 1 UNK 0.0090 21 C10 2.5763 -0.5238 -0.6422 C.3 1 UNK -0.0187 22 C11 -4.9738 2.7683 1.4681 C.3 1 UNK -0.0277 23 C12 -5.9975 1.6047 -0.9575 C.3 1 UNK 0.0062 24 C13 4.8241 -0.9316 0.1390 C.3 1 UNK -0.0278 25 C14 3.0098 0.4905 -1.5031 C.3 1 UNK -0.0080 26 C15 -5.8790 -0.1130 -2.5984 C.3 1 UNK -0.0279 27 C16 5.2723 0.0804 -0.7178 C.3 1 UNK 0.0291 28 C17 -6.4886 1.0394 -2.1291 C.3 1 UNK -0.0069 29 C18 4.3772 0.7793 -1.5253 C.3 1 UNK -0.0309 30 C19 -6.2506 2.4241 2.2241 C.3 1 UNK -0.0219 31 C20 -3.9367 3.3980 2.3886 C.3 1 UNK -0.0219 32 C21 7.1816 1.4844 1.6394 C.3 1 UNK 0.0705 33 H -3.6584 -0.6676 0.7639 H 1 UNK 0.2097 34 H1 0.7122 -0.2637 -0.0732 H 1 UNK 0.2024 35 H2 0.9345 -1.3894 -1.2853 H 1 UNK 0.2024 36 H3 -3.4436 1.7801 0.7084 H 1 UNK 0.2024 37 H4 -4.6879 0.8758 1.5762 H 1 UNK 0.2024 38 H5 -5.1290 -1.6722 -1.7658 H 1 UNK 0.2075 39 H6 -4.0683 -0.6353 -2.6524 H 1 UNK 0.2075 40 H7 7.1604 -0.3388 -0.2650 H 1 UNK 0.1479 41 H8 -2.6498 -2.4597 -1.2243 H 1 UNK 0.0832 42 H9 -4.1053 -2.6733 -0.2672 H 1 UNK 0.0832 43 H10 -2.2633 1.0058 0.2469 H 1 UNK 0.0832 44 H11 -1.4444 -0.0630 -0.8757 H 1 UNK 0.0832 45 H12 -2.8524 -2.6942 1.7665 H 1 UNK 0.0517 46 H13 -2.0811 -3.8155 0.6586 H 1 UNK 0.0517 47 H14 -0.2606 -0.1396 1.2111 H 1 UNK 0.0517 48 H15 -1.7502 -0.4467 2.0867 H 1 UNK 0.0517 49 H16 -5.1334 0.5626 -0.9141 H 1 UNK 0.1529 50 H17 0.6945 -2.6819 1.0244 H 1 UNK 0.0949 51 H18 -4.1600 0.7076 0.3825 H 1 UNK 0.0970 52 H19 2.9885 -3.1744 0.6847 H 1 UNK 0.0329 53 H20 2.7684 -2.0195 1.9587 H 1 UNK 0.0329 54 H21 4.3549 -1.5696 0.6448 H 1 UNK 0.0358 55 H22 2.4895 0.2509 -1.3751 H 1 UNK 0.0853 56 H23 -5.2205 3.4758 0.7042 H 1 UNK 0.0845 57 H24 -5.6973 2.6034 -1.1971 H 1 UNK 0.0326 58 H25 -6.8075 1.4906 -0.2677 H 1 UNK 0.0326 59 H26 5.3382 -1.8277 -0.1398 H 1 UNK 0.0285 60 H27 5.0261 -0.5456 1.1163 H 1 UNK 0.0285 61 H28 2.4975 1.3876 -1.2245 H 1 UNK 0.0320 62 H29 2.7931 0.1248 -2.4850 H 1 UNK 0.0320 63 H30 -6.6534 -0.8495 -2.6515 H 1 UNK 0.0815 64 H31 -5.4080 0.2537 -3.4865 H 1 UNK 0.0815 65 H32 4.2348 -0.1479 -0.8459 H 1 UNK 0.0477 66 H33 -6.4070 1.7788 -2.8982 H 1 UNK 0.0319 67 H34 -7.4844 0.7349 -1.8830 H 1 UNK 0.0319 68 H35 4.4741 1.8122 -1.2633 H 1 UNK 0.0283 69 H36 4.6650 0.4777 -2.5107 H 1 UNK 0.0283 70 H37 -6.0287 1.7162 2.9952 H 1 UNK 0.0284 71 H38 -6.9633 2.0020 1.5468 H 1 UNK 0.0284 72 H39 -6.6566 3.3123 2.6613 H 1 UNK 0.0284 73 H40 -3.6769 2.7042 3.1606 H 1 UNK 0.0284 74 H41 -4.3419 4.2854 2.8282 H 1 UNK 0.0284 75 H42 -3.0627 3.6469 1.8237 H 1 UNK 0.0284 76 H43 7.4865 2.3365 2.2103 H 1 UNK 0.0479 77 H44 7.8643 0.6782 1.8096 H 1 UNK 0.0479 78 H45 6.1980 1.1880 1.9387 H 1 UNK 0.0479 @BOND 1 1 3 2 2 1 4 2 3 1 10 1 4 1 32 1 5 2 16 2 6 5 11 1 7 5 12 1 8 5 15 1 9 6 13 1 10 6 14 1 11 6 16 am 12 7 17 1 13 7 21 1 14 8 18 1 15 8 22 1 16 9 15 1 17 9 26 1 18 10 27 1 19 11 13 1 20 12 14 1 21 15 18 1 22 16 17 1 23 17 19 1 24 18 23 1 25 19 20 1 26 20 21 1 27 20 24 1 28 21 25 1 29 22 30 1 30 22 31 1 31 23 28 1 32 24 27 1 33 25 29 1 34 26 28 1 35 27 29 1 36 5 33 1 37 7 34 1 38 7 35 1 39 8 36 1 40 8 37 1 41 9 38 1 42 9 39 1 43 10 40 1 44 11 41 1 45 11 42 1 46 12 43 1 47 12 44 1 48 13 45 1 49 13 46 1 50 14 47 1 51 14 48 1 52 15 49 1 53 17 50 1 54 18 51 1 55 19 52 1 56 19 53 1 57 20 54 1 58 21 55 1 59 22 56 1 60 23 57 1 61 23 58 1 62 24 59 1 63 24 60 1 64 25 61 1 65 25 62 1 66 26 63 1 67 26 64 1 68 27 65 1 69 28 66 1 70 28 67 1 71 29 68 1 72 29 69 1 73 30 70 1 74 30 71 1 75 30 72 1 76 31 73 1 77 31 74 1 78 31 75 1 79 32 76 1 80 32 77 1 81 32 78 1