@MOLECULE DB02324 33 34 1 SMALL USER_CHARGES @ATOM 1 I1 2.0572 2.9112 -2.2666 I 1 noname -0.0378 2 C1 1.2048 2.0505 -0.6128 C.2 1 noname 0.0725 3 C2 0.9934 2.7545 0.5971 C.2 1 noname 0.0811 4 C3 0.7759 0.6972 -0.5828 C.2 1 noname -0.0149 5 O1 1.3501 3.9503 0.6702 O.2 1 noname -0.2820 6 N1 0.4075 2.1660 1.6972 N.3 1 noname 0.0845 7 N2 0.1965 0.1197 0.5351 N.3 1 noname 0.0411 8 C4 -0.0094 0.8607 1.6876 C.2 1 noname 0.0314 9 C5 -0.2058 -1.2573 0.3999 C.3 1 noname 0.1251 10 O2 -0.5593 0.3535 2.6890 O.2 1 noname -0.2796 11 O3 -1.5535 -1.3248 -0.0701 O.3 1 noname -0.3537 12 C6 -0.1435 -2.2054 1.6187 C.3 1 noname 0.0167 13 C7 -1.8020 -2.7287 0.0098 C.3 1 noname 0.1100 14 C8 -1.1853 -3.2712 1.3028 C.3 1 noname 0.0864 15 C9 -3.3112 -2.9798 0.0201 C.3 1 noname 0.0913 16 O4 -0.5345 -4.5047 1.0357 O.3 1 noname -0.3900 17 O5 -3.8848 -2.4647 -1.1723 O.3 1 noname -0.1525 18 P1 -5.4039 -2.7174 -1.1620 P 1 noname 0.0149 19 O6 -5.9857 -2.1951 -2.3713 O.2 1 noname -0.1967 20 O7 -6.0329 -2.0147 0.0554 O.3 1 noname -0.1645 21 O8 -5.6719 -4.2315 -1.0758 O.3 1 noname -0.1645 22 H1 0.8978 0.0684 -1.4647 H 1 noname 0.0770 23 H2 0.2795 2.7096 2.5388 H 1 noname 0.1418 24 H3 0.5343 -1.5602 -0.3409 H 1 noname 0.0788 25 H4 0.8340 -2.6876 1.6251 H 1 noname 0.0335 26 H5 -0.4857 -1.6555 2.4954 H 1 noname 0.0335 27 H6 -1.3374 -3.1690 -0.8725 H 1 noname 0.0656 28 H7 -1.8804 -3.5133 2.1067 H 1 noname 0.0630 29 H8 -3.4746 -4.0567 -0.0202 H 1 noname 0.0605 30 H9 -3.7457 -2.3925 0.8291 H 1 noname 0.0605 31 H10 -0.3084 -4.9333 1.8644 H 1 noname 0.2105 32 H11 -6.3532 -2.6740 0.6753 H 1 noname 0.2283 33 H12 -5.7187 -4.4962 -0.1542 H 1 noname 0.2283 @BOND 1 1 2 1 2 2 3 1 3 2 4 2 4 3 5 2 5 3 6 1 6 4 7 1 7 6 8 1 8 9 7 1 9 7 8 1 10 8 10 2 11 9 11 1 12 9 12 1 13 11 13 1 14 12 14 1 15 13 15 1 16 13 14 1 17 14 16 1 18 15 17 1 19 17 18 1 20 18 19 2 21 18 20 1 22 18 21 1 23 4 22 1 24 6 23 1 25 9 24 1 26 12 25 1 27 12 26 1 28 13 27 1 29 14 28 1 30 15 29 1 31 15 30 1 32 16 31 1 33 20 32 1 34 21 33 1 @SUBSTRUCTURE 1 noname 1