@MOLECULE 57354184 31 30 1 SMALL USER_CHARGES @ATOM 1 O1 0.6285 -2.5612 -1.3391 O.3 1 noname -0.2138 2 O2 0.9845 -0.4383 -2.0017 O.2 1 noname -0.2494 3 O3 4.0720 -3.9987 0.4372 O.2 1 noname -0.2972 4 O4 0.1280 5.7438 -0.0051 O.2 1 noname -0.2980 5 N1 3.1885 -2.0107 -0.1106 N.3 1 noname -0.0724 6 N2 0.8739 3.6281 -0.0278 N.3 1 noname -0.0815 7 C1 2.6211 0.3228 -0.1028 C.3 1 noname -0.0265 8 C2 1.4413 1.2946 -0.0356 C.3 1 noname -0.0382 9 C3 2.1012 -1.1151 -0.0487 C.3 1 noname 0.0999 10 C4 1.9612 2.7326 -0.0897 C.3 1 noname 0.0027 11 C5 1.2097 -1.3531 -1.1801 C.2 1 noname 0.1440 12 C6 3.1081 -3.2048 0.4921 C.2 1 noname 0.0392 13 C7 1.0919 4.9499 -0.0599 C.2 1 noname 0.0356 14 C8 1.8947 -3.5785 1.2129 C.3 1 noname 0.0095 15 C9 2.4553 5.4627 -0.1590 C.3 1 noname 0.0095 16 H1 3.1665 0.4772 -1.0338 H 1 noname 0.0288 17 H2 3.2867 0.5005 0.7419 H 1 noname 0.0288 18 H3 0.7757 1.1169 -0.8803 H 1 noname 0.0280 19 H4 0.8959 1.1402 0.8954 H 1 noname 0.0280 20 H5 1.5558 -1.2695 0.8823 H 1 noname 0.0578 21 H6 2.5066 2.8870 -1.0208 H 1 noname 0.0432 22 H7 2.6268 2.9103 0.7550 H 1 noname 0.0432 23 H8 3.9947 -1.7624 -0.5895 H 1 noname 0.1318 24 H9 -0.0319 3.2874 0.0380 H 1 noname 0.1309 25 H10 1.4699 -4.4780 0.7673 H 1 noname 0.0324 26 H11 1.1708 -2.7659 1.1514 H 1 noname 0.0324 27 H12 2.1375 -3.7705 2.2580 H 1 noname 0.0324 28 H13 0.4124 -2.8865 -2.2379 H 1 noname 0.2213 29 H14 2.5540 6.0597 -1.0656 H 1 noname 0.0324 30 H15 2.6742 6.0830 0.7102 H 1 noname 0.0324 31 H16 3.1556 4.6282 -0.1955 H 1 noname 0.0324 @BOND 1 1 11 1 2 1 28 1 3 2 11 2 4 3 12 2 5 4 13 2 6 9 5 1 7 5 12 1 8 5 23 1 9 6 10 1 10 6 13 1 11 6 24 1 12 7 8 1 13 7 9 1 14 7 16 1 15 7 17 1 16 8 10 1 17 8 18 1 18 8 19 1 19 9 11 1 20 9 20 1 21 10 21 1 22 10 22 1 23 12 14 1 24 13 15 1 25 14 25 1 26 14 26 1 27 14 27 1 28 15 29 1 29 15 30 1 30 15 31 1 @SUBSTRUCTURE 1 noname 1