@MOLECULE FDBD00566 70 72 0 0 0 SMALL GASTEIGER @ATOM 1 S 3.5556 -0.3648 1.3922 S.O2 1 UNK 0.0609 2 O -0.1969 1.7073 2.2570 O.3 1 UNK -0.3886 3 O1 -3.4819 1.6248 -0.6994 O.3 1 UNK -0.4447 4 O2 -5.7787 1.4305 -2.6722 O.3 1 UNK -0.3760 5 O3 2.7675 -1.4993 1.8372 O.2 1 UNK -0.1528 6 O4 4.6849 0.0765 2.1898 O.2 1 UNK -0.1528 7 O5 -3.7716 0.8047 1.4263 O.2 1 UNK -0.2265 8 N 2.5094 0.9726 1.0822 N.3 1 UNK -0.1738 9 N1 -1.8097 0.4646 0.2372 N.am 1 UNK -0.2754 10 N2 5.6385 -1.6799 -4.0471 N.pl3 1 UNK -0.3580 11 C 0.1787 0.4516 1.6914 C.3 1 UNK 0.0882 12 C1 -1.0920 -0.3003 1.2373 C.3 1 UNK 0.0573 13 C2 1.1603 0.6864 0.5402 C.3 1 UNK 0.0483 14 C3 3.1078 2.1911 0.4770 C.3 1 UNK 0.0229 15 C4 -0.8089 -1.7075 0.6767 C.3 1 UNK -0.0066 16 C5 2.4026 3.4674 0.9518 C.3 1 UNK -0.0323 17 C6 -4.7895 2.1854 -0.6549 C.3 1 UNK 0.1299 18 C7 -2.0180 -2.6088 0.6461 C.ar 1 UNK -0.0455 19 C8 2.9278 4.7132 0.2369 C.3 1 UNK -0.0615 20 C9 2.4809 3.6442 2.4689 C.3 1 UNK -0.0615 21 C10 -4.8846 3.3503 -1.6095 C.3 1 UNK 0.0101 22 C11 4.1725 -0.7539 -0.2216 C.ar 1 UNK 0.1056 23 C12 -5.7702 1.1980 -1.2530 C.3 1 UNK 0.0848 24 C13 -3.0851 0.9490 0.4201 C.2 1 UNK 0.4009 25 C14 -5.0816 2.6545 -2.9415 C.3 1 UNK 0.0513 26 C15 -2.3146 -3.4155 1.7447 C.ar 1 UNK -0.0585 27 C16 -2.8399 -2.6353 -0.4807 C.ar 1 UNK -0.0585 28 C17 5.3381 -0.1460 -0.6878 C.ar 1 UNK -0.0336 29 C18 3.4934 -1.6692 -1.0260 C.ar 1 UNK -0.0336 30 C19 -3.4329 -4.2488 1.7167 C.ar 1 UNK -0.0615 31 C20 -3.9583 -3.4686 -0.5086 C.ar 1 UNK -0.0615 32 C21 5.8249 -0.4535 -1.9582 C.ar 1 UNK -0.0392 33 C22 3.9803 -1.9767 -2.2966 C.ar 1 UNK -0.0392 34 C23 5.1460 -1.3688 -2.7626 C.ar 1 UNK 0.0247 35 C24 -4.2547 -4.2753 0.5901 C.ar 1 UNK -0.0617 36 H -0.8189 1.5602 2.9866 H 1 UNK 0.2099 37 H1 -1.3606 0.6477 -0.6196 H 1 UNK 0.1524 38 H2 6.4613 -1.2509 -4.3761 H 1 UNK 0.1423 39 H3 5.1595 -2.3261 -4.6148 H 1 UNK 0.1423 40 H4 0.6751 -0.1584 2.4169 H 1 UNK 0.0625 41 H5 -1.6855 -0.4180 2.1198 H 1 UNK 0.0528 42 H6 1.2026 -0.1883 -0.0747 H 1 UNK 0.0470 43 H7 0.8290 1.5206 -0.0423 H 1 UNK 0.0470 44 H8 3.0252 2.1254 -0.5878 H 1 UNK 0.0446 45 H9 4.1325 2.2445 0.7805 H 1 UNK 0.0446 46 H10 -0.0605 -2.1687 1.2867 H 1 UNK 0.0332 47 H11 -0.4917 -1.5795 -0.3371 H 1 UNK 0.0332 48 H12 1.3713 3.3492 0.6924 H 1 UNK 0.0308 49 H13 -4.9896 2.4486 0.3627 H 1 UNK 0.0758 50 H14 3.9602 4.8551 0.4797 H 1 UNK 0.0233 51 H15 2.3666 5.5682 0.5515 H 1 UNK 0.0233 52 H16 2.8241 4.5879 -0.8207 H 1 UNK 0.0233 53 H17 3.5029 3.7653 2.7616 H 1 UNK 0.0233 54 H18 2.0720 2.7805 2.9502 H 1 UNK 0.0233 55 H19 1.9225 4.5105 2.7563 H 1 UNK 0.0233 56 H20 -3.9860 3.9312 -1.6040 H 1 UNK 0.0324 57 H21 -5.6629 4.0433 -1.3667 H 1 UNK 0.0324 58 H22 -5.4572 0.1961 -1.0455 H 1 UNK 0.0597 59 H23 -6.7474 1.3266 -0.8365 H 1 UNK 0.0597 60 H24 -5.6604 3.2712 -3.5969 H 1 UNK 0.0561 61 H25 -4.1422 2.4640 -3.4170 H 1 UNK 0.0561 62 H26 -1.7066 -3.3958 2.5783 H 1 UNK 0.0620 63 H27 -2.6206 -2.0385 -1.2936 H 1 UNK 0.0620 64 H28 5.8403 0.5313 -0.0928 H 1 UNK 0.0638 65 H29 2.6309 -2.1188 -0.6811 H 1 UNK 0.0638 66 H30 -3.6522 -4.8457 2.5295 H 1 UNK 0.0618 67 H31 -4.5664 -3.4882 -1.3422 H 1 UNK 0.0618 68 H32 6.6874 -0.0038 -2.3030 H 1 UNK 0.0636 69 H33 3.4781 -2.6539 -2.8917 H 1 UNK 0.0636 70 H34 -5.0821 -4.8918 0.5694 H 1 UNK 0.0618 @BOND 1 1 5 2 2 1 6 2 3 1 8 1 4 1 22 1 5 2 11 1 6 3 17 1 7 3 24 1 8 4 23 1 9 4 25 1 10 7 24 2 11 8 13 1 12 8 14 1 13 9 12 1 14 9 24 am 15 10 34 1 16 11 12 1 17 11 13 1 18 12 15 1 19 14 16 1 20 15 18 1 21 16 19 1 22 16 20 1 23 17 21 1 24 17 23 1 25 18 26 ar 26 18 27 ar 27 21 25 1 28 22 28 ar 29 22 29 ar 30 26 30 ar 31 27 31 ar 32 28 32 ar 33 29 33 ar 34 30 35 ar 35 31 35 ar 36 32 34 ar 37 33 34 ar 38 2 36 1 39 9 37 1 40 10 38 1 41 10 39 1 42 11 40 1 43 12 41 1 44 13 42 1 45 13 43 1 46 14 44 1 47 14 45 1 48 15 46 1 49 15 47 1 50 16 48 1 51 17 49 1 52 19 50 1 53 19 51 1 54 19 52 1 55 20 53 1 56 20 54 1 57 20 55 1 58 21 56 1 59 21 57 1 60 23 58 1 61 23 59 1 62 25 60 1 63 25 61 1 64 26 62 1 65 27 63 1 66 28 64 1 67 29 65 1 68 30 66 1 69 31 67 1 70 32 68 1 71 33 69 1 72 35 70 1