@MOLECULE FDBD00472 50 53 0 0 0 SMALL GASTEIGER @ATOM 1 S 2.2171 1.3192 1.6253 S.3 1 UNK -0.1275 2 O 1.9425 -0.7338 -2.2392 O.2 1 UNK -0.2734 3 O1 6.3138 -0.2082 0.1178 O.co2 1 UNK -0.5478 4 O2 5.3783 1.8650 -0.0319 O.co2 1 UNK -0.5478 5 O3 -1.0746 -0.0053 -2.2441 O.2 1 UNK -0.2700 6 O4 -1.0929 -2.3036 0.1222 O.3 1 UNK -0.4915 7 N 3.0975 0.7044 -0.7686 N.am 1 UNK -0.2761 8 N1 -0.0644 0.8860 -0.3578 N.am 1 UNK -0.2976 9 C 2.3341 1.7852 -0.1432 C.3 1 UNK 0.1003 10 C1 3.2793 -0.1981 1.4412 C.3 1 UNK 0.0366 11 C2 3.9681 -0.0959 0.0618 C.3 1 UNK 0.0807 12 C3 1.1490 1.3695 -1.0302 C.3 1 UNK 0.1279 13 C4 2.0720 0.2466 -1.5422 C.2 1 UNK 0.2401 14 C5 4.2571 -0.2713 2.6184 C.3 1 UNK -0.0486 15 C6 2.3462 -1.4197 1.4926 C.3 1 UNK -0.0486 16 C7 5.2676 0.6504 0.0429 C.2 1 UNK 0.0635 17 C8 -1.0900 0.2278 -1.0382 C.2 1 UNK 0.2489 18 C9 -2.2457 -0.2233 -0.2224 C.ar 1 UNK 0.0859 19 C10 -3.3453 0.6084 -0.0235 C.ar 1 UNK -0.0022 20 C11 -2.1735 -1.4957 0.3197 C.ar 1 UNK 0.1332 21 C12 -4.4214 0.1291 0.7610 C.ar 1 UNK -0.0169 22 C13 -3.2315 -1.9670 1.0910 C.ar 1 UNK -0.0186 23 C14 -3.4179 1.8985 -0.5737 C.ar 1 UNK -0.0532 24 C15 -4.3489 -1.1610 1.3111 C.ar 1 UNK -0.0505 25 C16 -5.5382 0.9539 0.9721 C.ar 1 UNK -0.0540 26 C17 -4.5351 2.7044 -0.3537 C.ar 1 UNK -0.0611 27 C18 -5.5933 2.2331 0.4177 C.ar 1 UNK -0.0612 28 C19 -1.3287 -3.5528 -0.5230 C.3 1 UNK 0.0868 29 C20 -0.1214 -3.9458 -1.3030 C.3 1 UNK -0.0307 30 H -0.1578 1.0321 0.6113 H 1 UNK 0.1499 31 H1 2.5914 2.8233 -0.1110 H 1 UNK 0.0640 32 H2 4.1531 -1.1026 -0.2501 H 1 UNK 0.0576 33 H3 0.6588 2.0793 -1.6633 H 1 UNK 0.0622 34 H4 4.9114 0.5749 2.5918 H 1 UNK 0.0244 35 H5 4.8334 -1.1701 2.5480 H 1 UNK 0.0244 36 H6 3.7094 -0.2699 3.5376 H 1 UNK 0.0244 37 H7 1.6587 -1.3780 0.6738 H 1 UNK 0.0244 38 H8 1.8034 -1.4153 2.4147 H 1 UNK 0.0244 39 H9 2.9274 -2.3155 1.4251 H 1 UNK 0.0244 40 H10 -3.1896 -2.9134 1.5005 H 1 UNK 0.0654 41 H11 -2.6367 2.2540 -1.1467 H 1 UNK 0.0624 42 H12 -5.1302 -1.5165 1.8840 H 1 UNK 0.0625 43 H13 -6.3262 0.6104 1.5431 H 1 UNK 0.0624 44 H14 -4.5770 3.6507 -0.7632 H 1 UNK 0.0618 45 H15 -6.4193 2.8302 0.5798 H 1 UNK 0.0618 46 H16 -2.1654 -3.4605 -1.1835 H 1 UNK 0.0694 47 H17 -1.5360 -4.3007 0.2136 H 1 UNK 0.0694 48 H18 0.0862 -3.1981 -2.0397 H 1 UNK 0.0262 49 H19 -0.2990 -4.8836 -1.7867 H 1 UNK 0.0262 50 H20 0.7155 -4.0379 -0.6426 H 1 UNK 0.0262 @BOND 1 1 9 1 2 1 10 1 3 2 13 2 4 3 16 ar 5 4 16 ar 6 5 17 2 7 6 20 1 8 6 28 1 9 7 9 1 10 7 11 1 11 7 13 am 12 8 12 1 13 8 17 am 14 9 12 1 15 10 11 1 16 10 14 1 17 10 15 1 18 11 16 1 19 12 13 1 20 17 18 1 21 18 19 ar 22 18 20 ar 23 19 21 ar 24 19 23 ar 25 20 22 ar 26 21 24 ar 27 21 25 ar 28 22 24 ar 29 23 26 ar 30 25 27 ar 31 26 27 ar 32 28 29 1 33 8 30 1 34 9 31 1 35 11 32 1 36 12 33 1 37 14 34 1 38 14 35 1 39 14 36 1 40 15 37 1 41 15 38 1 42 15 39 1 43 22 40 1 44 23 41 1 45 24 42 1 46 25 43 1 47 26 44 1 48 27 45 1 49 28 46 1 50 28 47 1 51 29 48 1 52 29 49 1 53 29 50 1