@MOLECULE 90479595 33 33 1 SMALL USER_CHARGES @ATOM 1 O1 -4.2818 -2.5734 2.8050 O.3 1 noname -0.3762 2 O2 -2.5086 -1.1698 1.0344 O.3 1 noname -0.3792 3 O3 -3.0401 -5.3248 2.6103 O.3 1 noname -0.2087 4 O4 -2.1768 -4.6017 4.4459 O.2 1 noname -0.2428 5 O5 -2.0442 -3.2960 -0.8660 O.3 1 noname -0.2097 6 O6 -3.7661 -4.0601 0.3617 O.2 1 noname -0.2440 7 O7 3.2211 -2.2997 4.4305 O.3 1 noname -0.2774 8 C1 -2.8781 -2.8259 2.8810 C.3 1 noname 0.1893 9 C2 -2.3885 -1.7683 3.9400 C.3 1 noname 0.0141 10 C3 -2.3013 -2.5189 1.4484 C.3 1 noname 0.1780 11 C4 -0.9246 -1.7587 4.1660 C.2 1 noname -0.0646 12 C5 -2.6848 -4.2496 3.3571 C.2 1 noname 0.1533 13 C6 -0.0476 -1.0330 3.3170 C.2 1 noname -0.0466 14 C7 -0.3649 -2.5926 5.1661 C.2 1 noname -0.0466 15 C8 -2.7625 -3.3260 0.2984 C.2 1 noname 0.1517 16 C9 1.3428 -1.2170 3.4023 C.2 1 noname -0.0294 17 C10 1.0208 -2.8325 5.1960 C.2 1 noname -0.0294 18 C11 1.8810 -2.1216 4.3374 C.2 1 noname -0.0003 19 C12 3.6221 -3.3421 3.5536 C.3 1 noname 0.0423 20 H1 -2.9012 -1.9380 4.8868 H 1 noname 0.0352 21 H2 -2.6316 -0.8051 3.4913 H 1 noname 0.0352 22 H3 -1.2232 -2.6546 1.4718 H 1 noname 0.0747 23 H4 -0.4091 -0.4013 2.5926 H 1 noname 0.0626 24 H5 -0.9613 -3.0808 5.8437 H 1 noname 0.0626 25 H6 -4.6861 -2.7076 3.6876 H 1 noname 0.2117 26 H7 -3.4696 -0.9786 1.0130 H 1 noname 0.2113 27 H8 1.9606 -0.7029 2.7673 H 1 noname 0.0650 28 H9 1.4021 -3.5329 5.8350 H 1 noname 0.0650 29 H10 -3.8896 -5.3598 2.1240 H 1 noname 0.2214 30 H11 -2.4934 -3.4514 -1.7230 H 1 noname 0.2214 31 H12 4.7001 -3.4854 3.6285 H 1 noname 0.0535 32 H13 3.1128 -4.2654 3.8298 H 1 noname 0.0535 33 H14 3.3613 -3.0757 2.5293 H 1 noname 0.0535 @BOND 1 8 1 1 2 1 25 1 3 10 2 1 4 2 26 1 5 3 12 1 6 3 29 1 7 4 12 2 8 5 15 1 9 5 30 1 10 6 15 2 11 7 18 1 12 7 19 1 13 8 9 1 14 8 10 1 15 8 12 1 16 9 11 1 17 9 20 1 18 9 21 1 19 10 15 1 20 10 22 1 21 11 13 2 22 11 14 1 23 13 16 1 24 13 23 1 25 14 17 2 26 14 24 1 27 16 18 2 28 16 27 1 29 17 18 1 30 17 28 1 31 19 31 1 32 19 32 1 33 19 33 1 @SUBSTRUCTURE 1 noname 1