@MOLECULE 72710748 33 33 1 SMALL USER_CHARGES @ATOM 1 O1 1.6876 2.3577 4.5003 O.3 1 noname -0.3923 2 O2 3.4505 -0.0045 3.7855 O.2 1 noname -0.2745 3 O3 -1.5812 0.8227 1.4824 O.3 1 noname -0.3804 4 O4 0.1251 -2.2526 1.7490 O.2 1 noname -0.2815 5 O5 2.5147 1.0718 -0.4867 O.3 1 noname -0.3804 6 O6 3.3255 3.9534 1.1225 O.2 1 noname -0.2870 7 O7 -0.1140 4.8568 3.5301 O.3 1 noname -0.3808 8 N1 0.6065 0.0618 1.8003 N.3 1 noname -0.0199 9 N2 2.3245 1.8873 1.6931 N.3 1 noname -0.0243 10 N3 1.9421 -1.3928 2.8040 N.3 1 noname 0.0885 11 N4 1.4282 4.2822 1.9046 N.3 1 noname -0.0523 12 C1 1.5385 0.9206 2.5384 C.3 1 noname 0.1918 13 C2 0.7971 1.5228 3.7747 C.3 1 noname 0.0850 14 C3 2.3928 -0.1739 3.1293 C.2 1 noname 0.1048 15 C4 0.8235 -1.2622 2.0850 C.2 1 noname 0.0187 16 C5 -0.3570 0.5216 0.8290 C.3 1 noname 0.1060 17 C6 3.2071 1.2708 0.7370 C.3 1 noname 0.1059 18 C7 2.3485 3.3157 1.6084 C.2 1 noname -0.0159 19 C8 0.0580 4.2679 2.2495 C.3 1 noname 0.1007 20 H1 -0.0566 2.1098 3.4360 H 1 noname 0.0603 21 H2 0.4500 0.7151 4.4191 H 1 noname 0.0603 22 H3 2.3793 -2.2405 3.0295 H 1 noname 0.1415 23 H4 -0.5240 -0.2580 0.0857 H 1 noname 0.0743 24 H5 0.0222 1.4173 0.3370 H 1 noname 0.0743 25 H6 3.5465 0.3096 1.1229 H 1 noname 0.0743 26 H7 4.0674 1.9181 0.5666 H 1 noname 0.0743 27 H8 1.2225 2.7354 5.2758 H 1 noname 0.2102 28 H9 1.7986 5.1780 1.8704 H 1 noname 0.1347 29 H10 -2.2354 1.1349 0.8229 H 1 noname 0.2119 30 H11 3.1154 0.6522 -1.1374 H 1 noname 0.2119 31 H12 -0.5087 4.8339 1.5102 H 1 noname 0.0740 32 H13 -0.3003 3.2387 2.2718 H 1 noname 0.0740 33 H14 -1.0643 4.8469 3.7693 H 1 noname 0.2118 @BOND 1 1 13 1 2 1 27 1 3 2 14 2 4 3 16 1 5 3 29 1 6 4 15 2 7 5 17 1 8 5 30 1 9 6 18 2 10 7 19 1 11 7 33 1 12 8 12 1 13 8 15 1 14 8 16 1 15 9 12 1 16 9 17 1 17 9 18 1 18 10 14 1 19 10 15 1 20 10 22 1 21 11 18 1 22 11 19 1 23 11 28 1 24 12 13 1 25 12 14 1 26 13 20 1 27 13 21 1 28 16 23 1 29 16 24 1 30 17 25 1 31 17 26 1 32 19 31 1 33 19 32 1 @SUBSTRUCTURE 1 noname 1