@MOLECULE FDBD00723 45 45 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.3766 2.2916 -1.0988 S.3 1 UNK -0.1493 2 O 2.5877 0.3402 0.6973 O.2 1 UNK -0.4584 3 O1 -4.3511 -2.2879 1.1144 O.2 1 UNK -0.3964 4 O2 -6.0019 -0.8671 1.4418 O.2 1 UNK -0.1303 5 N 4.1451 -2.2203 -0.4347 N.4 1 UNK 0.2364 6 N1 -2.5082 1.0472 -0.7266 N.pl3 1 UNK -0.2364 7 N2 -3.6287 -1.0136 -1.2995 N.pl3 1 UNK -0.2399 8 N3 -4.8285 -1.1440 1.1515 N.4 1 UNK 0.0062 9 C 4.1950 -1.4422 0.8147 C.3 1 UNK 0.0268 10 C1 3.8946 -0.0197 0.5996 C.ar 1 UNK 0.1496 11 C2 2.5348 1.6782 0.4665 C.ar 1 UNK 0.1153 12 C3 1.1733 2.3087 0.5229 C.3 1 UNK 0.0519 13 C4 4.6765 1.0739 0.3093 C.ar 1 UNK -0.0151 14 C5 3.7936 2.1765 0.2227 C.ar 1 UNK -0.0194 15 C6 -1.1814 3.1069 -0.6323 C.3 1 UNK 0.0301 16 C7 -2.1294 2.1674 0.1026 C.3 1 UNK 0.0869 17 C8 2.7614 -2.5334 -0.7748 C.3 1 UNK -0.0429 18 C9 4.9349 -3.4392 -0.2975 C.3 1 UNK -0.0429 19 C10 -3.3669 0.0037 -0.3747 C.2 1 UNK 0.2783 20 C11 -3.9622 -0.0649 0.8358 C.2 1 UNK 0.1692 21 C12 -3.1151 -1.1621 -2.6403 C.3 1 UNK 0.0670 22 H -4.8901 -3.0273 1.3162 H 1 UNK 0.3292 23 H1 4.5431 -1.6638 -1.1912 H 1 UNK 0.2032 24 H2 -2.1219 1.0161 -1.6316 H 1 UNK 0.2911 25 H3 -4.2434 -1.7202 -0.9959 H 1 UNK 0.2908 26 H4 5.1759 -1.5270 1.2337 H 1 UNK 0.0898 27 H5 3.4517 -1.8369 1.4755 H 1 UNK 0.0898 28 H6 0.5656 1.7652 1.2159 H 1 UNK 0.0456 29 H7 1.2841 3.3262 0.8349 H 1 UNK 0.0456 30 H8 5.7004 1.0877 0.1806 H 1 UNK 0.0654 31 H9 4.0437 3.1566 0.0180 H 1 UNK 0.0652 32 H10 -1.6649 3.4582 -1.5198 H 1 UNK 0.0413 33 H11 -0.9430 3.9137 0.0289 H 1 UNK 0.0413 34 H12 -1.6435 1.8007 0.9826 H 1 UNK 0.0732 35 H13 -3.0142 2.7127 0.3570 H 1 UNK 0.0732 36 H14 2.3252 -3.1180 0.0080 H 1 UNK 0.0778 37 H15 2.7356 -3.0870 -1.6901 H 1 UNK 0.0778 38 H16 2.2085 -1.6248 -0.8918 H 1 UNK 0.0778 39 H17 4.5325 -4.0379 0.4928 H 1 UNK 0.0778 40 H18 5.9488 -3.1836 -0.0704 H 1 UNK 0.0778 41 H19 4.9027 -3.9901 -1.2142 H 1 UNK 0.0778 42 H20 -3.7859 0.6724 1.5360 H 1 UNK 0.0959 43 H21 -2.4620 -0.3447 -2.8646 H 1 UNK 0.0687 44 H22 -3.9288 -1.1696 -3.3351 H 1 UNK 0.0687 45 H23 -2.5738 -2.0820 -2.7150 H 1 UNK 0.0687 @BOND 1 1 12 1 2 1 15 1 3 2 10 ar 4 2 11 ar 5 3 8 1 6 4 8 2 7 5 9 1 8 5 17 1 9 5 18 1 10 6 16 1 11 6 19 1 12 7 19 1 13 7 21 1 14 8 20 1 15 9 10 1 16 10 13 ar 17 11 12 1 18 11 14 ar 19 13 14 ar 20 15 16 1 21 19 20 2 22 3 22 1 23 5 23 1 24 6 24 1 25 7 25 1 26 9 26 1 27 9 27 1 28 12 28 1 29 12 29 1 30 13 30 1 31 14 31 1 32 15 32 1 33 15 33 1 34 16 34 1 35 16 35 1 36 17 36 1 37 17 37 1 38 17 38 1 39 18 39 1 40 18 40 1 41 18 41 1 42 20 42 1 43 21 43 1 44 21 44 1 45 21 45 1