@MOLECULE FDBD01127 73 75 0 0 0 SMALL GASTEIGER @ATOM 1 S 3.6158 0.0651 1.1953 S.O2 1 UNK 0.0609 2 P -0.8715 2.8302 2.2777 P.3 1 UNK -0.0145 3 O -0.2062 2.1771 0.9600 O.3 1 UNK -0.3609 4 O1 -3.3824 0.6756 -1.7224 O.3 1 UNK -0.4447 5 O2 -5.6037 -0.4544 -3.4526 O.3 1 UNK -0.3760 6 O3 4.7070 0.8534 1.7375 O.2 1 UNK -0.1528 7 O4 2.8356 -0.7786 2.0818 O.2 1 UNK -0.1528 8 O5 0.3571 2.8311 3.3290 O.co2 1 UNK -0.5770 9 O6 -1.0342 4.3929 1.8946 O.co2 1 UNK -0.5770 10 O7 -3.7303 0.8785 0.5388 O.2 1 UNK -0.2265 11 O8 -2.1207 2.1550 2.7632 O.2 1 UNK -0.6377 12 N 2.5542 1.0883 0.2977 N.3 1 UNK -0.1738 13 N1 -1.7211 0.1112 -0.3292 N.am 1 UNK -0.2754 14 N2 5.9155 -3.4630 -3.0376 N.pl3 1 UNK -0.3580 15 C 0.2146 0.8144 1.0226 C.3 1 UNK 0.0948 16 C1 -1.0239 -0.1036 0.9231 C.3 1 UNK 0.0579 17 C2 1.2312 0.5452 -0.0899 C.3 1 UNK 0.0488 18 C3 3.1488 1.9293 -0.7738 C.3 1 UNK 0.0229 19 C4 -0.6926 -1.6027 1.0556 C.3 1 UNK -0.0066 20 C5 2.4016 3.2589 -0.9343 C.3 1 UNK -0.0323 21 C6 -1.8814 -2.4637 1.4030 C.ar 1 UNK -0.0455 22 C7 -4.7019 1.1527 -1.9622 C.3 1 UNK 0.1299 23 C8 4.2969 -0.9808 -0.0611 C.ar 1 UNK 0.1056 24 C9 2.4227 4.0952 0.3459 C.3 1 UNK -0.0615 25 C10 2.9263 4.0730 -2.1178 C.3 1 UNK -0.0615 26 C11 -4.7868 1.7668 -3.3381 C.3 1 UNK 0.0101 27 C12 -3.0118 0.5828 -0.4104 C.2 1 UNK 0.4009 28 C13 -5.6406 -0.0303 -2.0789 C.3 1 UNK 0.0848 29 C14 -4.9225 0.5444 -4.2238 C.3 1 UNK 0.0513 30 C15 -2.2003 -2.7064 2.7391 C.ar 1 UNK -0.0585 31 C16 -2.6624 -3.0170 0.3882 C.ar 1 UNK -0.0585 32 C17 5.4658 -0.6049 -0.7231 C.ar 1 UNK -0.0336 33 C18 3.6654 -2.1808 -0.3878 C.ar 1 UNK -0.0336 34 C19 -3.2997 -3.5024 3.0606 C.ar 1 UNK -0.0615 35 C20 -3.7619 -3.8130 0.7097 C.ar 1 UNK -0.0615 36 C21 6.0032 -1.4292 -1.7116 C.ar 1 UNK -0.0392 37 C22 4.2029 -3.0052 -1.3765 C.ar 1 UNK -0.0392 38 C23 -4.0806 -4.0556 2.0459 C.ar 1 UNK -0.0617 39 C24 5.3718 -2.6294 -2.0382 C.ar 1 UNK 0.0247 40 H -1.2458 -0.0912 -1.1673 H 1 UNK 0.1524 41 H1 6.7406 -3.1978 -3.5047 H 1 UNK 0.1423 42 H2 5.4699 -4.3101 -3.2681 H 1 UNK 0.1423 43 H3 0.6975 0.6084 1.9550 H 1 UNK 0.0631 44 H4 -1.6458 0.1639 1.7517 H 1 UNK 0.0528 45 H5 1.3129 -0.5098 -0.2489 H 1 UNK 0.0470 46 H6 0.9038 1.0210 -0.9906 H 1 UNK 0.0470 47 H7 3.1052 1.3936 -1.6990 H 1 UNK 0.0446 48 H8 4.1608 2.1469 -0.5029 H 1 UNK 0.0446 49 H9 0.0430 -1.7184 1.8240 H 1 UNK 0.0332 50 H10 -0.3424 -1.9288 0.0986 H 1 UNK 0.0332 51 H11 1.3827 3.0027 -1.1370 H 1 UNK 0.0308 52 H12 -4.9432 1.8345 -1.1736 H 1 UNK 0.0758 53 H13 3.4311 4.3685 0.5768 H 1 UNK 0.0233 54 H14 2.0146 3.5228 1.1526 H 1 UNK 0.0233 55 H15 1.8371 4.9794 0.2040 H 1 UNK 0.0233 56 H16 3.9464 4.3431 -1.9406 H 1 UNK 0.0233 57 H17 2.3371 4.9591 -2.2304 H 1 UNK 0.0233 58 H18 2.8625 3.4865 -3.0104 H 1 UNK 0.0233 59 H19 -3.9010 2.3195 -3.5720 H 1 UNK 0.0324 60 H20 -5.5870 2.4686 -3.4476 H 1 UNK 0.0324 61 H21 -5.3148 -0.8238 -1.4393 H 1 UNK 0.0597 62 H22 -6.6343 0.2370 -1.7856 H 1 UNK 0.0597 63 H23 -5.4902 0.7847 -5.0984 H 1 UNK 0.0561 64 H24 -3.9632 0.1940 -4.5430 H 1 UNK 0.0561 65 H25 -1.6227 -2.2969 3.4899 H 1 UNK 0.0620 66 H26 -2.4268 -2.8374 -0.6004 H 1 UNK 0.0620 67 H27 5.9329 0.2830 -0.4815 H 1 UNK 0.0638 68 H28 2.8006 -2.4588 0.1019 H 1 UNK 0.0638 69 H29 -3.5353 -3.6820 4.0492 H 1 UNK 0.0618 70 H30 -4.3396 -4.2224 -0.0411 H 1 UNK 0.0618 71 H31 6.8680 -1.1512 -2.2014 H 1 UNK 0.0636 72 H32 3.7357 -3.8930 -1.6183 H 1 UNK 0.0636 73 H33 -4.8941 -4.6444 2.2837 H 1 UNK 0.0618 @BOND 1 1 6 2 2 1 7 2 3 1 12 1 4 1 23 1 5 2 3 1 6 2 8 1 7 2 9 1 8 2 11 2 9 3 15 1 10 4 22 1 11 4 27 1 12 5 28 1 13 5 29 1 14 10 27 2 15 12 17 1 16 12 18 1 17 13 16 1 18 13 27 am 19 14 39 1 20 15 16 1 21 15 17 1 22 16 19 1 23 18 20 1 24 19 21 1 25 20 24 1 26 20 25 1 27 21 30 ar 28 21 31 ar 29 22 26 1 30 22 28 1 31 23 32 ar 32 23 33 ar 33 26 29 1 34 30 34 ar 35 31 35 ar 36 32 36 ar 37 33 37 ar 38 34 38 ar 39 35 38 ar 40 36 39 ar 41 37 39 ar 42 13 40 1 43 14 41 1 44 14 42 1 45 15 43 1 46 16 44 1 47 17 45 1 48 17 46 1 49 18 47 1 50 18 48 1 51 19 49 1 52 19 50 1 53 20 51 1 54 22 52 1 55 24 53 1 56 24 54 1 57 24 55 1 58 25 56 1 59 25 57 1 60 25 58 1 61 26 59 1 62 26 60 1 63 28 61 1 64 28 62 1 65 29 63 1 66 29 64 1 67 30 65 1 68 31 66 1 69 32 67 1 70 33 68 1 71 34 69 1 72 35 70 1 73 36 71 1 74 37 72 1 75 38 73 1