@MOLECULE thimet oxygen analog 30 29 0 0 0 SMALL USER_CHARGES @ATOM 1 S 0.6156 0.3789 0.5250 S.3 1 UNL111111 0.1427 2 S 3.3501 -0.7504 0.6463 S.3 1 UNL111111 0.0083 3 P -1.1174 0.3212 -0.7071 P.3 1 UNL111111 0.1981 4 O -2.0317 1.5897 -0.3673 O.3 1 UNL111111 -0.2615 5 O -1.7355 -0.9739 0.0023 O.3 1 UNL111111 -0.3501 6 O -1.0133 0.2993 -2.1690 O.2 1 UNL111111 -0.2824 7 C -2.5113 1.9899 0.9274 C.3 1 UNL111111 -0.0019 8 C -2.9009 -1.6830 -0.4698 C.3 1 UNL111111 0.0172 9 C 1.7083 -0.9885 -0.1043 C.3 1 UNL111111 -0.3637 10 C 4.1438 0.4442 -0.5097 C.3 1 UNL111111 -0.2992 11 C -3.8747 1.3681 1.2136 C.3 1 UNL111111 -0.4781 12 C -3.0721 -2.7242 0.6388 C.3 1 UNL111111 -0.4662 13 C 5.5372 0.7616 0.0030 C.3 1 UNL111111 -0.4380 14 H -2.5995 3.0865 0.7364 H 1 UNL111111 0.1354 15 H -1.8115 1.8379 1.7679 H 1 UNL111111 0.1233 16 H -2.7032 -2.1594 -1.4500 H 1 UNL111111 0.1274 17 H -3.7888 -1.0276 -0.5514 H 1 UNL111111 0.1214 18 H 1.3256 -1.9741 0.2281 H 1 UNL111111 0.1866 19 H 1.7721 -1.0256 -1.2069 H 1 UNL111111 0.1824 20 H 4.1863 0.0110 -1.5253 H 1 UNL111111 0.1528 21 H 3.5321 1.3640 -0.5805 H 1 UNL111111 0.1651 22 H -4.4023 1.9223 1.9965 H 1 UNL111111 0.1445 23 H -4.5073 1.3748 0.3153 H 1 UNL111111 0.1609 24 H -3.7893 0.3252 1.5450 H 1 UNL111111 0.1568 25 H -3.9390 -3.3629 0.4458 H 1 UNL111111 0.1484 26 H -2.1833 -3.3628 0.7185 H 1 UNL111111 0.1565 27 H -3.2064 -2.2423 1.6150 H 1 UNL111111 0.1535 28 H 5.5265 1.2074 1.0074 H 1 UNL111111 0.1552 29 H 6.1851 -0.1247 0.0440 H 1 UNL111111 0.1537 30 H 6.0373 1.4860 -0.6560 H 1 UNL111111 0.1512 @BOND 1 6 3 2 2 20 10 1 3 16 8 1 4 19 9 1 5 3 4 1 6 3 5 1 7 3 1 1 8 30 13 1 9 21 10 1 10 17 8 1 11 10 13 1 12 10 2 1 13 8 5 1 14 8 12 1 15 4 7 1 16 9 18 1 17 9 1 1 18 9 2 1 19 13 29 1 20 13 28 1 21 23 11 1 22 25 12 1 23 12 26 1 24 12 27 1 25 14 7 1 26 7 11 1 27 7 15 1 28 11 24 1 29 11 22 1