@MOLECULE 118984423 31 32 1 SMALL USER_CHARGES @ATOM 1 S1 -2.4566 -0.2447 1.0188 S 1 noname 0.0269 2 O1 -0.5464 1.4935 -0.7877 O.2 1 noname -0.2965 3 O2 -3.5874 -1.3129 1.6792 O.3 1 noname -0.1454 4 O3 -3.0203 0.3474 -0.3449 O.2 1 noname -0.1606 5 O4 -2.1890 0.9428 2.0417 O.2 1 noname -0.1606 6 C1 0.2679 -0.1770 0.9397 C.3 1 noname 0.0528 7 C2 1.5854 -0.8957 0.6774 C.3 1 noname -0.0182 8 C3 2.3818 0.3502 1.0244 C.3 1 noname -0.0283 9 C4 0.4128 0.2716 2.4287 C.3 1 noname -0.0385 10 C5 1.9163 0.6610 2.4785 C.3 1 noname -0.0484 11 C6 1.8629 1.3869 -0.0117 C.3 1 noname 0.0101 12 C7 0.3593 0.9951 -0.0851 C.2 1 noname 0.1385 13 C8 -0.9170 -1.1215 0.7013 C.3 1 noname 0.0952 14 C9 1.7190 -1.1860 -0.8189 C.3 1 noname -0.0586 15 C10 1.8518 -2.1121 1.5664 C.3 1 noname -0.0586 16 H1 3.4666 0.2606 0.9677 H 1 noname 0.0313 17 H2 -0.1979 1.1576 2.6023 H 1 noname 0.0277 18 H3 0.2184 -0.5679 3.0962 H 1 noname 0.0277 19 H4 2.0086 1.7303 2.6688 H 1 noname 0.0270 20 H5 2.4693 -0.0235 3.1217 H 1 noname 0.0270 21 H6 1.9569 2.3913 0.4009 H 1 noname 0.0349 22 H7 2.3078 1.3328 -1.0054 H 1 noname 0.0349 23 H8 -0.8408 -1.9767 1.3728 H 1 noname 0.0498 24 H9 -0.9029 -1.4685 -0.3320 H 1 noname 0.0498 25 H10 2.8129 -2.5525 1.3012 H 1 noname 0.0236 26 H11 1.0619 -2.8489 1.4202 H 1 noname 0.0236 27 H12 1.8702 -1.8016 2.6110 H 1 noname 0.0236 28 H13 2.6616 -1.7002 -1.0066 H 1 noname 0.0236 29 H14 0.8906 -1.8165 -1.1420 H 1 noname 0.0236 30 H15 1.6999 -0.2482 -1.3741 H 1 noname 0.0236 31 H16 -4.3282 -0.8040 2.0699 H 1 noname 0.2384 @BOND 1 1 3 1 2 1 4 2 3 1 5 2 4 1 13 1 5 2 12 2 6 3 31 1 7 6 7 1 8 6 9 1 9 6 12 1 10 6 13 1 11 7 8 1 12 7 14 1 13 7 15 1 14 8 10 1 15 8 11 1 16 8 16 1 17 9 10 1 18 9 17 1 19 9 18 1 20 10 19 1 21 10 20 1 22 11 12 1 23 11 21 1 24 11 22 1 25 13 23 1 26 13 24 1 27 14 28 1 28 14 29 1 29 14 30 1 30 15 25 1 31 15 26 1 32 15 27 1 @SUBSTRUCTURE 1 noname 1