@MOLECULE DB01197 29 29 1 SMALL USER_CHARGES @ATOM 1 S1 -1.8453 4.2094 -2.3865 S.3 1 noname -0.1785 2 C1 -0.0543 4.1058 -2.5332 C.3 1 noname 0.0011 3 C2 0.3964 2.6673 -2.2715 C.3 1 noname 0.0389 4 C3 -0.0056 2.2685 -0.9258 C.2 1 noname 0.0474 5 C4 1.9188 2.5791 -2.3962 C.3 1 noname -0.0534 6 O1 -0.0911 3.1250 -0.0194 O.2 1 noname -0.2932 7 N1 -0.2828 0.9842 -0.6623 N.3 1 noname -0.0598 8 C5 -0.8218 -0.0352 -1.5587 C.3 1 noname 0.1028 9 C6 -0.1212 0.2554 0.5925 C.3 1 noname 0.0067 10 C7 -2.2175 -0.2946 -1.2175 C.2 1 noname 0.1441 11 C8 0.0143 -1.2788 -1.2628 C.3 1 noname -0.0263 12 C9 0.2977 -1.1729 0.2294 C.3 1 noname -0.0379 13 O2 -3.1145 -0.1031 -2.0667 O.2 1 noname -0.2493 14 O3 -2.5392 -0.7412 0.0152 O.3 1 noname -0.2138 15 H1 -2.1819 4.2289 -1.1103 H 1 noname 0.1022 16 H2 0.2366 4.2873 -3.5678 H 1 noname 0.0385 17 H3 0.4097 4.6761 -1.7285 H 1 noname 0.0385 18 H4 -0.0876 1.9795 -2.9649 H 1 noname 0.0403 19 H5 2.3639 2.5534 -1.4015 H 1 noname 0.0238 20 H6 2.1871 1.6721 -2.9379 H 1 noname 0.0238 21 H7 2.2899 3.4491 -2.9379 H 1 noname 0.0238 22 H8 -0.8080 0.2926 -2.5982 H 1 noname 0.0580 23 H9 0.7075 0.7272 1.1204 H 1 noname 0.0436 24 H10 -1.1074 0.2116 1.0546 H 1 noname 0.0436 25 H11 -0.6140 -2.1547 -1.4244 H 1 noname 0.0288 26 H12 0.9620 -1.1827 -1.7927 H 1 noname 0.0288 27 H13 1.3756 -1.2533 0.3701 H 1 noname 0.0280 28 H14 -0.3720 -1.8612 0.7451 H 1 noname 0.0280 29 H15 -2.5398 -1.7012 0.0177 H 1 noname 0.2213 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 1 5 4 6 2 6 4 7 1 7 7 8 1 8 7 9 1 9 8 10 1 10 8 11 1 11 9 12 1 12 10 13 2 13 10 14 1 14 11 12 1 15 1 15 1 16 2 16 1 17 2 17 1 18 3 18 1 19 5 19 1 20 5 20 1 21 5 21 1 22 8 22 1 23 9 23 1 24 9 24 1 25 11 25 1 26 11 26 1 27 12 27 1 28 12 28 1 29 14 29 1 @SUBSTRUCTURE 1 noname 1