@MOLECULE (1S,4S,5S)-1,5-diacetyl-4-hydroxy-4-methyl-bicyclo[3.1.0]hexan-2-one 29 30 0 0 0 SMALL USER_CHARGES @ATOM 1 O2 2.4592 -1.2346 0.7481 O.3 1 UNCH111111111 -0.4798 2 C10 -2.6457 0.5082 -1.2629 C.3 1 UNCH111111111 -1.0211 3 O3 0.5483 1.9693 -1.2649 O.2 1 UNCH111111111 -0.3626 4 C2 -0.9595 -1.6274 0.0670 C.2 1 UNCH111111111 0.4413 5 O4 -2.3570 1.5983 0.8274 O.2 1 UNCH111111111 -0.2799 6 C1 -0.8773 -0.1755 0.4418 C.3 1 UNCH111111111 -0.0717 7 C3 0.4265 -2.1527 -0.2244 C.3 1 UNCH111111111 -0.9724 8 C7 1.0071 1.5684 -0.2260 C.2 1 UNCH111111111 0.5155 9 C4 1.4191 -0.9621 -0.1568 C.3 1 UNCH111111111 0.6591 10 C5 0.5859 0.2447 0.3316 C.3 1 UNCH111111111 -0.0507 11 C9 -2.0126 0.7293 0.0674 C.2 1 UNCH111111111 0.4029 12 C6 -0.0634 0.1342 1.6841 C.3 1 UNCH111111111 -0.8751 13 C11 2.1253 -0.7090 -1.4800 C.3 1 UNCH111111111 -0.9767 14 O1 -1.9674 -2.2697 -0.0093 O.2 1 UNCH111111111 -0.2578 15 C8 2.0273 2.3198 0.5628 C.3 1 UNCH111111111 -1.0141 16 H2 2.1348 -1.3447 1.6632 H 1 UNCH111111111 0.3224 17 H61 -0.3123 1.0446 2.2411 H 1 UNCH111111111 0.3480 18 H62 0.2038 -0.6582 2.3779 H 1 UNCH111111111 0.3746 19 H31 0.7097 -2.9529 0.4850 H 1 UNCH111111111 0.3174 20 H32 0.4481 -2.6466 -1.2151 H 1 UNCH111111111 0.3155 21 H111 2.9032 0.0616 -1.3765 H 1 UNCH111111111 0.2815 22 H112 2.6377 -1.6122 -1.8372 H 1 UNCH111111111 0.2994 23 H113 1.4252 -0.3752 -2.2571 H 1 UNCH111111111 0.2617 24 H101 -3.4603 1.2271 -1.4456 H 1 UNCH111111111 0.2898 25 H102 -3.0742 -0.5032 -1.3473 H 1 UNCH111111111 0.3249 26 H103 -1.9129 0.6330 -2.0763 H 1 UNCH111111111 0.3072 27 H81 2.4444 3.1609 -0.0122 H 1 UNCH111111111 0.2715 28 H82 2.8628 1.6719 0.8699 H 1 UNCH111111111 0.3025 29 H83 1.5880 2.7431 1.4789 H 1 UNCH111111111 0.3263 @BOND 1 1 9 1 2 1 16 1 3 2 11 1 4 2 24 1 5 2 25 1 6 2 26 1 7 3 8 2 8 4 6 1 9 4 7 1 10 4 14 2 11 5 11 2 12 6 10 1 13 6 11 1 14 6 12 1 15 7 9 1 16 7 19 1 17 7 20 1 18 8 10 1 19 8 15 1 20 9 10 1 21 9 13 1 22 10 12 1 23 12 17 1 24 12 18 1 25 13 21 1 26 13 22 1 27 13 23 1 28 15 27 1 29 15 28 1 30 15 29 1