@MOLECULE FDBD01106 75 78 0 0 0 SMALL GASTEIGER @ATOM 1 S -3.9813 -0.3289 -1.2954 S.O2 1 UNK 0.0609 2 O 4.7693 3.4750 0.1519 O.3 1 UNK -0.3473 3 O1 4.1443 3.0535 2.4125 O.3 1 UNK -0.3509 4 O2 3.4041 0.8137 0.1221 O.3 1 UNK -0.4443 5 O3 -0.0166 0.8949 -2.6762 O.3 1 UNK -0.3886 6 O4 3.4200 -0.4208 -1.8145 O.2 1 UNK -0.2265 7 O5 -3.4118 -1.6410 -1.5412 O.2 1 UNK -0.1528 8 O6 -5.0781 0.1392 -2.1225 O.2 1 UNK -0.1528 9 N 1.5125 -0.2047 -0.5132 N.am 1 UNK -0.2754 10 N1 -2.7203 0.8497 -1.2863 N.3 1 UNK -0.1738 11 N2 -5.8781 -0.2538 4.3659 N.pl3 1 UNK -0.3580 12 C 5.4819 1.4681 1.2273 C.3 1 UNK 0.0515 13 C1 5.1730 2.9433 1.4200 C.3 1 UNK 0.1656 14 C2 4.7750 1.1306 -0.0755 C.3 1 UNK 0.1354 15 C3 4.9735 0.8318 2.4958 C.3 1 UNK -0.0184 16 C4 4.8802 2.4368 -0.8342 C.3 1 UNK 0.0881 17 C5 3.8587 1.7546 2.9420 C.3 1 UNK 0.0512 18 C6 0.6191 -1.0108 -1.3210 C.3 1 UNK 0.0573 19 C7 -0.5456 -0.1549 -1.8661 C.3 1 UNK 0.0882 20 C8 2.8329 0.0187 -0.8313 C.2 1 UNK 0.4009 21 C9 -1.3997 0.4481 -0.7476 C.3 1 UNK 0.0483 22 C10 0.1570 -2.2235 -0.4900 C.3 1 UNK -0.0066 23 C11 -3.0791 2.2411 -0.9065 C.3 1 UNK 0.0229 24 C12 -2.2161 3.2728 -1.6431 C.3 1 UNK -0.0323 25 C13 1.2096 -3.2919 -0.3293 C.ar 1 UNK -0.0455 26 C14 -4.5428 -0.3057 0.3840 C.ar 1 UNK 0.1056 27 C15 -2.3663 3.1774 -3.1621 C.3 1 UNK -0.0615 28 C16 -2.4910 4.6986 -1.1634 C.3 1 UNK -0.0615 29 C17 1.3026 -4.3252 -1.2617 C.ar 1 UNK -0.0585 30 C18 2.0903 -3.2466 0.7515 C.ar 1 UNK -0.0585 31 C19 -5.5653 0.5629 0.7655 C.ar 1 UNK -0.0336 32 C20 -3.9633 -1.1570 1.3251 C.ar 1 UNK -0.0336 33 C21 2.2760 -5.3132 -1.1133 C.ar 1 UNK -0.0615 34 C22 3.0638 -4.2346 0.8998 C.ar 1 UNK -0.0615 35 C23 3.1566 -5.2679 -0.0327 C.ar 1 UNK -0.0617 36 C24 -6.0087 0.5802 2.0877 C.ar 1 UNK -0.0392 37 C25 -4.4068 -1.1397 2.6476 C.ar 1 UNK -0.0392 38 C26 -5.4295 -0.2711 3.0289 C.ar 1 UNK 0.0247 39 H 0.5249 0.5145 -3.3854 H 1 UNK 0.2099 40 H1 1.1556 0.2053 0.3076 H 1 UNK 0.1524 41 H2 -6.5999 0.3592 4.6350 H 1 UNK 0.1423 42 H3 -5.4694 -0.8548 5.0300 H 1 UNK 0.1423 43 H4 6.4939 1.1392 1.1153 H 1 UNK 0.0387 44 H5 6.0208 3.5004 1.7602 H 1 UNK 0.0913 45 H6 5.2002 0.2792 -0.5646 H 1 UNK 0.0762 46 H7 5.7465 0.7832 3.2341 H 1 UNK 0.0293 47 H8 4.6431 -0.1753 2.3496 H 1 UNK 0.0293 48 H9 5.8226 2.5003 -1.3370 H 1 UNK 0.0598 49 H10 4.1175 2.5204 -1.5800 H 1 UNK 0.0598 50 H11 2.9204 1.4040 2.5658 H 1 UNK 0.0561 51 H12 3.7970 1.7858 4.0098 H 1 UNK 0.0561 52 H13 1.1270 -1.3863 -2.1847 H 1 UNK 0.0528 53 H14 -1.1784 -0.7971 -2.4423 H 1 UNK 0.0625 54 H15 -1.5374 -0.2787 0.0255 H 1 UNK 0.0470 55 H16 -0.9040 1.3085 -0.3490 H 1 UNK 0.0470 56 H17 -0.6932 -2.6583 -0.9727 H 1 UNK 0.0332 57 H18 -0.0684 -1.8599 0.4908 H 1 UNK 0.0332 58 H19 -2.9373 2.3600 0.1474 H 1 UNK 0.0446 59 H20 -4.1006 2.4072 -1.1781 H 1 UNK 0.0446 60 H21 -1.2010 3.0347 -1.4026 H 1 UNK 0.0308 61 H22 -3.3739 3.4107 -3.4362 H 1 UNK 0.0233 62 H23 -2.1305 2.1840 -3.4821 H 1 UNK 0.0233 63 H24 -1.6996 3.8708 -3.6307 H 1 UNK 0.0233 64 H25 -3.5023 4.9631 -1.3921 H 1 UNK 0.0233 65 H26 -1.8250 5.3755 -1.6566 H 1 UNK 0.0233 66 H27 -2.3381 4.7548 -0.1059 H 1 UNK 0.0233 67 H28 0.6512 -4.3587 -2.0614 H 1 UNK 0.0620 68 H29 2.0216 -2.4822 1.4414 H 1 UNK 0.0620 69 H30 -5.9938 1.1928 0.0693 H 1 UNK 0.0638 70 H31 -3.2066 -1.7995 1.0429 H 1 UNK 0.0638 71 H32 2.3446 -6.0777 -1.8031 H 1 UNK 0.0618 72 H33 3.7154 -4.2011 1.6994 H 1 UNK 0.0618 73 H34 3.8768 -5.9988 0.0770 H 1 UNK 0.0618 74 H35 -6.7653 1.2228 2.3698 H 1 UNK 0.0636 75 H36 -3.9783 -1.7695 3.3438 H 1 UNK 0.0636 @BOND 1 1 7 2 2 1 8 2 3 1 10 1 4 1 26 1 5 2 13 1 6 2 16 1 7 3 13 1 8 3 17 1 9 4 14 1 10 4 20 1 11 5 19 1 12 6 20 2 13 9 18 1 14 9 20 am 15 10 21 1 16 10 23 1 17 11 38 1 18 12 13 1 19 12 14 1 20 12 15 1 21 14 16 1 22 15 17 1 23 18 19 1 24 18 22 1 25 19 21 1 26 22 25 1 27 23 24 1 28 24 27 1 29 24 28 1 30 25 29 ar 31 25 30 ar 32 26 31 ar 33 26 32 ar 34 29 33 ar 35 30 34 ar 36 31 36 ar 37 32 37 ar 38 33 35 ar 39 34 35 ar 40 36 38 ar 41 37 38 ar 42 5 39 1 43 9 40 1 44 11 41 1 45 11 42 1 46 12 43 1 47 13 44 1 48 14 45 1 49 15 46 1 50 15 47 1 51 16 48 1 52 16 49 1 53 17 50 1 54 17 51 1 55 18 52 1 56 19 53 1 57 21 54 1 58 21 55 1 59 22 56 1 60 22 57 1 61 23 58 1 62 23 59 1 63 24 60 1 64 27 61 1 65 27 62 1 66 27 63 1 67 28 64 1 68 28 65 1 69 28 66 1 70 29 67 1 71 30 68 1 72 31 69 1 73 32 70 1 74 33 71 1 75 34 72 1 76 35 73 1 77 36 74 1 78 37 75 1