@MOLECULE 91826815 29 30 1 SMALL USER_CHARGES @ATOM 1 O1 2.5483 -0.9571 0.2909 O.3 1 noname -0.2734 2 O2 -2.2201 -5.2155 0.3879 O.3 1 noname -0.2856 3 O3 1.2791 4.8096 -0.1924 O.2 1 noname -0.3033 4 C1 0.1602 -0.0964 0.2301 C.2 1 noname 0.0048 5 C2 -0.4941 -1.3848 0.3863 C.2 1 noname -0.0506 6 C3 1.5950 0.0502 0.2455 C.2 1 noname 0.0196 7 C4 -0.6040 1.0906 -0.0005 C.2 1 noname -0.0307 8 C5 2.1663 1.3383 0.2453 C.2 1 noname 0.0106 9 C6 1.3721 2.4922 0.0669 C.2 1 noname -0.0156 10 C7 -1.8871 -1.5606 0.1118 C.2 1 noname -0.0321 11 C8 0.2179 -2.5454 0.8139 C.2 1 noname -0.0321 12 C9 -0.0187 2.3500 -0.0850 C.2 1 noname -0.0296 13 C10 -2.4718 -2.8362 0.1360 C.2 1 noname -0.0267 14 C11 -0.2958 -3.8288 0.5969 C.2 1 noname -0.0267 15 C12 -1.6701 -3.9798 0.3438 C.2 1 noname 0.0044 16 C13 1.9547 3.7717 -0.0016 C.2 1 noname 0.0890 17 C14 2.7281 -1.6402 -0.9681 C.3 1 noname 0.0423 18 H1 -1.6141 1.1172 -0.1334 H 1 noname 0.0630 19 H2 3.1801 1.4182 0.3710 H 1 noname 0.0657 20 H3 -2.5267 -0.7913 -0.1022 H 1 noname 0.0630 21 H4 1.1249 -2.4981 1.2821 H 1 noname 0.0630 22 H5 -0.6405 3.1577 -0.2477 H 1 noname 0.0630 23 H6 -3.4900 -2.8996 0.0327 H 1 noname 0.0650 24 H7 0.3205 -4.6471 0.6897 H 1 noname 0.0650 25 H8 2.9616 3.8683 0.0961 H 1 noname 0.1098 26 H9 3.4879 -2.4137 -0.8564 H 1 noname 0.0535 27 H10 1.7862 -2.0972 -1.2713 H 1 noname 0.0535 28 H11 3.0461 -0.9254 -1.7271 H 1 noname 0.0535 29 H12 -3.1890 -5.1466 0.2581 H 1 noname 0.2181 @BOND 1 1 6 1 2 1 17 1 3 2 15 1 4 2 29 1 5 3 16 2 6 4 5 1 7 4 6 2 8 4 7 1 9 5 10 2 10 5 11 1 11 6 8 1 12 7 12 2 13 7 18 1 14 8 9 2 15 8 19 1 16 9 12 1 17 9 16 1 18 10 13 1 19 10 20 1 20 11 14 2 21 11 21 1 22 12 22 1 23 13 15 2 24 13 23 1 25 14 15 1 26 14 24 1 27 16 25 1 28 17 26 1 29 17 27 1 30 17 28 1 @SUBSTRUCTURE 1 noname 1