@MOLECULE FDBD00978 47 49 0 0 0 SMALL GASTEIGER @ATOM 1 S 1.7075 -1.1417 -0.8490 S.O 1 UNK 0.1407 2 O -4.0107 -0.5597 -0.7901 O.3 1 UNK -0.4915 3 O1 -7.6703 2.5194 -0.3245 O.3 1 UNK -0.3829 4 O2 1.9469 -2.6323 -0.7108 O.2 1 UNK -0.2447 5 N 4.4705 -0.7188 -0.8340 N.ar 1 UNK -0.2291 6 N1 3.2805 0.8601 0.1816 N.ar 1 UNK -0.2291 7 N2 -0.8221 -2.4294 1.1122 N.ar 1 UNK -0.2585 8 C 0.6889 -0.6330 0.5660 C.3 1 UNK 0.0775 9 C1 -0.6858 -1.2332 0.5043 C.ar 1 UNK 0.0604 10 C2 -1.7052 -0.5614 -0.1431 C.ar 1 UNK 0.0134 11 C3 -2.9591 -1.1619 -0.1689 C.ar 1 UNK 0.1266 12 C4 3.2275 -0.2778 -0.4740 C.ar 1 UNK 0.3479 13 C5 5.3867 0.1951 -0.3804 C.ar 1 UNK 0.1735 14 C6 -5.1495 -0.2537 0.0126 C.3 1 UNK 0.0917 15 C7 -5.8459 0.9663 -0.5675 C.3 1 UNK 0.0049 16 C8 4.6193 1.1708 0.2498 C.ar 1 UNK 0.1735 17 C9 -1.4802 0.7595 -0.7980 C.3 1 UNK -0.0345 18 C10 -3.1457 -2.3954 0.4452 C.ar 1 UNK -0.0015 19 C11 -7.0669 1.3659 0.2460 C.3 1 UNK 0.0504 20 C12 6.7784 0.2504 -0.4646 C.ar 1 UNK -0.0110 21 C13 -2.0551 -2.9822 1.0666 C.ar 1 UNK 0.0314 22 C14 5.2615 2.2745 0.8362 C.ar 1 UNK -0.0110 23 C15 7.4012 1.3558 0.1246 C.ar 1 UNK -0.0575 24 C16 6.6580 2.3508 0.7637 C.ar 1 UNK -0.0575 25 C17 -8.8304 2.9120 0.3963 C.3 1 UNK 0.0364 26 H 4.6718 -1.5449 -1.3302 H 1 UNK 0.3120 27 H1 2.5261 1.3778 0.5450 H 1 UNK 0.3120 28 H2 0.6021 0.4335 0.5653 H 1 UNK 0.0471 29 H3 1.1640 -0.9782 1.4605 H 1 UNK 0.0471 30 H4 -4.8375 -0.0467 1.0149 H 1 UNK 0.0697 31 H5 -5.8220 -1.0859 0.0207 H 1 UNK 0.0697 32 H6 -6.1546 0.7448 -1.5678 H 1 UNK 0.0320 33 H7 -5.1541 1.7823 -0.5477 H 1 UNK 0.0320 34 H8 -0.4589 1.0517 -0.6699 H 1 UNK 0.0279 35 H9 -2.1195 1.4923 -0.3518 H 1 UNK 0.0279 36 H10 -1.7008 0.6821 -1.8421 H 1 UNK 0.0279 37 H11 -4.0675 -2.8593 0.4384 H 1 UNK 0.0669 38 H12 -7.7715 0.5607 0.2476 H 1 UNK 0.0561 39 H13 -6.7663 1.5846 1.2493 H 1 UNK 0.0561 40 H14 7.3217 -0.4881 -0.9384 H 1 UNK 0.0661 41 H15 -2.1924 -3.8977 1.5228 H 1 UNK 0.0831 42 H16 4.7165 3.0121 1.3095 H 1 UNK 0.0661 43 H17 8.4292 1.4376 0.0863 H 1 UNK 0.0619 44 H18 7.1456 3.1547 1.1891 H 1 UNK 0.0619 45 H19 -9.2569 3.7807 -0.0601 H 1 UNK 0.0523 46 H20 -8.5631 3.1355 1.4080 H 1 UNK 0.0523 47 H21 -9.5447 2.1154 0.3838 H 1 UNK 0.0523 @BOND 1 1 4 2 2 1 8 1 3 1 12 1 4 2 11 1 5 2 14 1 6 3 19 1 7 3 25 1 8 5 12 ar 9 5 13 ar 10 6 12 ar 11 6 16 ar 12 7 9 ar 13 7 21 ar 14 8 9 1 15 9 10 ar 16 10 11 ar 17 10 17 1 18 11 18 ar 19 13 16 ar 20 13 20 ar 21 14 15 1 22 15 19 1 23 16 22 ar 24 18 21 ar 25 20 23 ar 26 22 24 ar 27 23 24 ar 28 5 26 1 29 6 27 1 30 8 28 1 31 8 29 1 32 14 30 1 33 14 31 1 34 15 32 1 35 15 33 1 36 17 34 1 37 17 35 1 38 17 36 1 39 18 37 1 40 19 38 1 41 19 39 1 42 20 40 1 43 21 41 1 44 22 42 1 45 23 43 1 46 24 44 1 47 25 45 1 48 25 46 1 49 25 47 1