@MOLECULE 71737788 29 29 1 SMALL USER_CHARGES @ATOM 1 O1 -1.8590 -1.3535 0.0148 O.3 1 noname -0.3869 2 O2 1.6011 -0.8136 -4.4978 O.3 1 noname -0.2759 3 O3 -0.0775 1.1672 -5.3730 O.3 1 noname -0.2762 4 N1 0.3614 -2.4143 1.4273 N.3 1 noname -0.3064 5 C1 -0.5606 -0.8076 -0.1658 C.3 1 noname 0.0918 6 C2 0.4877 -1.8978 0.0655 C.3 1 noname 0.0280 7 C3 -0.4345 -0.2918 -1.5259 C.2 1 noname -0.0457 8 C4 0.5372 -0.8057 -2.3767 C.2 1 noname -0.0120 9 C5 -1.2860 0.7131 -1.9698 C.2 1 noname -0.0521 10 C6 1.3631 -3.4559 1.6484 C.3 1 noname -0.0135 11 C7 0.5700 -1.3270 2.3822 C.3 1 noname -0.0135 12 C8 0.6574 -0.3146 -3.6715 C.2 1 noname 0.0254 13 C9 -1.1659 1.2041 -3.2647 C.2 1 noname -0.0209 14 C10 -0.1942 0.6903 -4.1155 C.2 1 noname 0.0226 15 H1 -0.4050 0.0030 0.5461 H 1 noname 0.0665 16 H2 0.3321 -2.7084 -0.6464 H 1 noname 0.0460 17 H3 1.4843 -1.4787 -0.0732 H 1 noname 0.0460 18 H4 1.1621 -1.5431 -2.0509 H 1 noname 0.0654 19 H5 -1.9990 1.0901 -1.3455 H 1 noname 0.0627 20 H6 1.2689 -3.8410 2.6637 H 1 noname 0.0394 21 H7 1.2075 -4.2665 0.9365 H 1 noname 0.0394 22 H8 0.4758 -1.7121 3.3976 H 1 noname 0.0394 23 H9 -0.1768 -0.5504 2.2174 H 1 noname 0.0394 24 H10 1.5667 -0.9080 2.2436 H 1 noname 0.0394 25 H11 2.3597 -3.0369 1.5097 H 1 noname 0.0394 26 H12 -1.7908 1.9416 -3.5905 H 1 noname 0.0651 27 H13 -1.9989 -2.0823 -0.6253 H 1 noname 0.2109 28 H14 2.1101 -1.5085 -4.0305 H 1 noname 0.2183 29 H15 -0.7490 1.8655 -5.5212 H 1 noname 0.2183 @BOND 1 1 5 1 2 1 27 1 3 2 12 1 4 2 28 1 5 3 14 1 6 3 29 1 7 4 6 1 8 4 10 1 9 4 11 1 10 5 6 1 11 5 7 1 12 5 15 1 13 6 16 1 14 6 17 1 15 7 8 2 16 7 9 1 17 8 12 1 18 8 18 1 19 9 13 2 20 9 19 1 21 10 20 1 22 10 21 1 23 10 25 1 24 11 22 1 25 11 23 1 26 11 24 1 27 12 14 2 28 13 14 1 29 13 26 1 @SUBSTRUCTURE 1 noname 1