@MOLECULE MOLECULE NAME 23 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 14.2200 56.9530 55.1730 C.3 999 UNK 0.000000 2 C2 12.7840 57.2190 54.8070 C.3 999 UNK 0.000000 3 C3 12.2730 56.2710 53.7800 C.3 999 UNK 0.000000 4 C4 13.1220 56.4430 52.5260 C.3 999 UNK 0.000000 5 C5 14.6030 56.1780 52.8770 C.3 999 UNK 0.000000 6 C6 15.6060 56.4290 51.7640 C.3 999 UNK 0.000000 7 O1 14.4030 55.7180 55.7330 O.3 999 UNK 0.000000 8 O2 11.9520 57.2620 56.0600 O.3 999 UNK 0.000000 9 O3 10.8700 56.5300 53.4920 O.3 999 UNK 0.000000 10 O4 12.9720 57.7720 51.9890 O.3 999 UNK 0.000000 11 O5 15.0190 57.0540 53.9120 O.3 999 UNK 0.000000 12 H12 14.5568 57.7170 55.8891 H 999 UNK 0.000000 13 H13 12.7407 58.2211 54.3555 H 999 UNK 0.000000 14 H14 12.3743 55.2406 54.1513 H 999 UNK 0.000000 15 H15 12.7949 55.7151 51.7690 H 999 UNK 0.000000 16 H16 14.6887 55.1320 53.2066 H 999 UNK 0.000000 17 H17 16.6203 56.2082 52.1278 H 999 UNK 0.000000 18 H18 15.5501 57.4819 51.4506 H 999 UNK 0.000000 19 H19 15.3740 55.7787 50.9077 H 999 UNK 0.000000 20 H20 15.3214 55.5994 55.9450 H 999 UNK 0.000000 21 H21 12.3311 57.8832 56.6706 H 999 UNK 0.000000 22 H22 10.3582 56.4179 54.2844 H 999 UNK 0.000000 23 H23 12.0591 57.9263 51.7761 H 999 UNK 0.000000 @BOND 1 1 2 1 2 1 7 1 3 1 11 1 4 2 3 1 5 2 8 1 6 3 4 1 7 3 9 1 8 4 5 1 9 4 10 1 10 5 6 1 11 5 11 1 12 1 12 1 13 2 13 1 14 3 14 1 15 4 15 1 16 5 16 1 17 6 17 1 18 6 18 1 19 6 19 1 20 7 20 1 21 8 21 1 22 9 22 1 23 10 23 1 @SUBSTRUCTURE 999 UNK 1