@MOLECULE 91936939 29 29 1 SMALL USER_CHARGES @ATOM 1 O1 -0.3854 0.1436 -1.2219 O.3 1 noname -0.3415 2 O2 -1.3622 3.0860 -0.6164 O.3 1 noname -0.2016 3 O3 -1.5101 3.5196 -3.1480 O.3 1 noname -0.3873 4 O4 0.5522 0.8627 -4.1482 O.3 1 noname -0.3849 5 O5 -2.4936 0.2968 -2.2603 O.3 1 noname -0.3656 6 O6 0.8917 0.1878 1.3126 O.3 1 noname -0.3934 7 O7 -2.6607 4.7323 0.2060 O.2 1 noname -0.2548 8 C1 -0.1715 2.6995 -1.2866 C.3 1 noname 0.1243 9 C2 -0.4314 2.6545 -2.8248 C.3 1 noname 0.1143 10 C3 0.3166 1.3303 -0.7293 C.3 1 noname 0.1133 11 C4 -0.6502 1.2708 -3.5125 C.3 1 noname 0.1332 12 C5 -1.0992 0.1764 -2.5000 C.3 1 noname 0.1838 13 C6 0.2661 1.3547 0.7996 C.3 1 noname 0.0723 14 C7 -1.6125 4.3921 -0.3840 C.2 1 noname 0.1407 15 C8 -0.6588 5.4072 -0.8217 C.3 1 noname 0.0220 16 H1 0.4934 3.5167 -1.0067 H 1 noname 0.0666 17 H2 0.4718 3.0482 -3.2910 H 1 noname 0.0658 18 H3 1.3429 1.2251 -1.0808 H 1 noname 0.0657 19 H4 -1.3973 1.3868 -4.2977 H 1 noname 0.0682 20 H5 -1.0083 -0.7997 -2.9765 H 1 noname 0.0949 21 H6 -0.7727 1.3844 1.1284 H 1 noname 0.0591 22 H7 0.7886 2.2382 1.1664 H 1 noname 0.0591 23 H8 -1.6734 3.4913 -4.1139 H 1 noname 0.2106 24 H9 0.4149 -0.0062 -4.5800 H 1 noname 0.2108 25 H10 -2.8020 -0.4699 -1.7335 H 1 noname 0.2134 26 H11 0.8594 0.2034 2.2919 H 1 noname 0.2101 27 H12 -1.1463 6.0860 -1.5214 H 1 noname 0.0336 28 H13 -0.3042 5.9692 0.0423 H 1 noname 0.0336 29 H14 0.1860 4.9243 -1.3128 H 1 noname 0.0336 @BOND 1 1 10 1 2 1 12 1 3 8 2 1 4 2 14 1 5 9 3 1 6 3 23 1 7 11 4 1 8 4 24 1 9 12 5 1 10 5 25 1 11 6 13 1 12 6 26 1 13 7 14 2 14 8 9 1 15 8 10 1 16 8 16 1 17 9 11 1 18 9 17 1 19 10 13 1 20 10 18 1 21 11 12 1 22 11 19 1 23 12 20 1 24 13 21 1 25 13 22 1 26 14 15 1 27 15 27 1 28 15 28 1 29 15 29 1 @SUBSTRUCTURE 1 noname 1