@MOLECULE DB07518 31 30 1 SMALL USER_CHARGES @ATOM 1 S1 -1.5134 -2.4033 -2.2770 S 1 noname 0.0192 2 O1 -2.7774 -3.0218 -1.5369 O.2 1 noname -0.1291 3 O2 -0.8348 -3.5166 -3.1871 O.2 1 noname -0.1291 4 O3 -0.3993 -1.8582 -1.1290 O.3 1 noname -0.1071 5 O4 -2.0051 -1.1077 -3.2443 O.3 1 noname -0.1170 6 C1 -0.5622 -0.4605 -0.9379 C.3 1 noname 0.0752 7 C2 0.4464 0.0330 0.1014 C.3 1 noname -0.0162 8 C3 0.2710 1.5389 0.3074 C.3 1 noname -0.0482 9 C4 1.8668 -0.2524 -0.3906 C.3 1 noname -0.0510 10 C5 -1.1494 1.8242 0.7995 C.3 1 noname -0.0532 11 C6 2.8753 0.2411 0.6487 C.3 1 noname -0.0650 12 C7 -1.3248 3.3301 1.0054 C.3 1 noname -0.0561 13 C8 -2.7451 3.6155 1.4975 C.3 1 noname -0.0654 14 H1 -2.2821 -0.3780 -2.6853 H 1 noname 0.2408 15 H2 -0.3106 -0.0048 -1.8955 H 1 noname 0.0589 16 H3 -1.5624 -0.3385 -0.5222 H 1 noname 0.0589 17 H4 0.2781 -0.4849 1.0456 H 1 noname 0.0327 18 H5 0.9468 1.8272 1.1126 H 1 noname 0.0270 19 H6 0.3632 2.0036 -0.6742 H 1 noname 0.0270 20 H7 1.9708 -1.3363 -0.4401 H 1 noname 0.0267 21 H8 2.0168 0.3509 -1.2859 H 1 noname 0.0267 22 H9 -1.8252 1.5359 -0.0057 H 1 noname 0.0266 23 H10 -1.2416 1.3595 1.7811 H 1 noname 0.0266 24 H11 2.4878 0.0515 1.6497 H 1 noname 0.0230 25 H12 3.8195 -0.2877 0.5184 H 1 noname 0.0230 26 H13 3.0372 1.3111 0.5184 H 1 noname 0.0230 27 H14 -0.6490 3.6184 1.8106 H 1 noname 0.0264 28 H15 -1.2326 3.7948 0.0238 H 1 noname 0.0264 29 H16 -2.7584 3.6182 2.5874 H 1 noname 0.0230 30 H17 -3.0691 4.5884 1.1278 H 1 noname 0.0230 31 H18 -3.4198 2.8433 1.1278 H 1 noname 0.0230 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 7 6 1 7 7 8 1 8 7 9 1 9 8 10 1 10 9 11 1 11 10 12 1 12 12 13 1 13 5 14 1 14 6 15 1 15 6 16 1 16 7 17 1 17 8 18 1 18 8 19 1 19 9 20 1 20 9 21 1 21 10 22 1 22 10 23 1 23 11 24 1 24 11 25 1 25 11 26 1 26 12 27 1 27 12 28 1 28 13 29 1 29 13 30 1 30 13 31 1 @SUBSTRUCTURE 1 noname 1