@MOLECULE 86278242 32 33 1 SMALL USER_CHARGES @ATOM 1 S1 3.0640 0.2816 0.7575 S 1 noname 0.0279 2 O1 2.6346 1.6408 1.6892 O.3 1 noname -0.1449 3 O2 4.6060 0.4149 0.3194 O.2 1 noname -0.1600 4 O3 2.8560 -1.0501 1.6307 O.2 1 noname -0.1600 5 C1 0.4683 -0.0135 -0.5038 C.3 1 noname -0.0171 6 C2 -0.0965 0.8373 -1.6913 C.3 1 noname -0.0369 7 C3 2.0010 0.2212 -0.7258 C.3 1 noname 0.0963 8 C4 0.7162 2.1340 -1.5893 C.3 1 noname -0.0485 9 C5 2.1455 1.6007 -1.3942 C.3 1 noname -0.0312 10 C6 0.0029 -1.5004 -0.3871 C.3 1 noname -0.0486 11 C7 -1.6398 1.0109 -1.7533 C.3 1 noname -0.0501 12 C8 -0.6838 -2.1096 -1.6389 C.3 1 noname -0.0530 13 C9 -2.3522 -0.1857 -2.4489 C.3 1 noname -0.0530 14 C10 -2.1472 -1.6372 -1.9028 C.3 1 noname -0.0533 15 H1 0.2205 0.4122 0.4747 H 1 noname 0.0322 16 H2 0.1830 0.3541 -2.6350 H 1 noname 0.0306 17 H3 2.4039 -0.5094 -1.4162 H 1 noname 0.0527 18 H4 0.4099 2.6858 -0.7006 H 1 noname 0.0270 19 H5 0.6084 2.7857 -2.4563 H 1 noname 0.0270 20 H6 2.6259 1.4850 -2.3658 H 1 noname 0.0283 21 H7 2.6985 2.3063 -0.7743 H 1 noname 0.0283 22 H8 -0.6534 -1.6091 0.4764 H 1 noname 0.0270 23 H9 0.9076 -2.0713 -0.1776 H 1 noname 0.0270 24 H10 -2.0328 1.1307 -0.7437 H 1 noname 0.0269 25 H11 -1.8894 1.9015 -2.3301 H 1 noname 0.0269 26 H12 -0.6594 -3.1974 -1.5735 H 1 noname 0.0267 27 H13 -0.0628 -1.8192 -2.4863 H 1 noname 0.0267 28 H14 -3.4186 0.0243 -2.5312 H 1 noname 0.0266 29 H15 -1.9178 -0.2047 -3.4484 H 1 noname 0.0266 30 H16 -2.6447 -2.3475 -2.5631 H 1 noname 0.0266 31 H17 -2.6446 -1.7062 -0.9353 H 1 noname 0.0266 32 H18 3.4458 2.0756 2.0259 H 1 noname 0.2384 @BOND 1 1 2 1 2 1 3 2 3 1 4 2 4 1 7 1 5 2 32 1 6 5 6 1 7 5 7 1 8 5 10 1 9 5 15 1 10 6 8 1 11 6 11 1 12 6 16 1 13 7 9 1 14 7 17 1 15 8 9 1 16 8 18 1 17 8 19 1 18 9 20 1 19 9 21 1 20 10 12 1 21 10 22 1 22 10 23 1 23 11 13 1 24 11 24 1 25 11 25 1 26 12 14 1 27 12 26 1 28 12 27 1 29 13 14 1 30 13 28 1 31 13 29 1 32 14 30 1 33 14 31 1 @SUBSTRUCTURE 1 noname 1