@MOLECULE 85788075 29 30 1 SMALL USER_CHARGES @ATOM 1 I1 3.3167 1.3967 2.2949 I 1 noname -0.0385 2 I2 2.2095 2.1699 -3.6226 I 1 noname -0.0414 3 O1 1.2551 -0.8419 1.7103 O.3 1 noname -0.2703 4 O2 -1.0466 -1.6790 -1.4487 O.2 1 noname -0.2930 5 O3 3.5736 2.4439 -0.7218 O.3 1 noname -0.2700 6 O4 -4.5904 -3.3041 -0.1579 O.3 1 noname -0.2182 7 O5 -2.5244 -3.3947 -1.0502 O.2 1 noname -0.2584 8 C1 0.3941 -0.2324 -0.4946 C.2 1 noname 0.0093 9 C2 -1.6564 -1.0974 0.7542 C.2 1 noname 0.0333 10 C3 -0.7984 -1.0345 -0.4031 C.2 1 noname 0.0803 11 C4 -2.7592 -2.0414 0.8821 C.2 1 noname 0.0337 12 C5 1.2952 -0.0507 0.6004 C.2 1 noname 0.0709 13 C6 0.6630 0.4542 -1.7093 C.2 1 noname 0.0242 14 C7 -1.4348 -0.2270 1.8929 C.2 1 noname -0.0033 15 C8 2.2809 0.9446 0.5717 C.2 1 noname 0.0451 16 C9 1.7390 1.3475 -1.7958 C.2 1 noname 0.0071 17 C10 2.5232 1.6122 -0.6500 C.2 1 noname 0.0693 18 C11 -3.4324 -2.2159 2.1336 C.2 1 noname 0.0050 19 C12 -2.0949 -0.4429 3.1313 C.2 1 noname -0.0244 20 C13 -3.0835 -1.4435 3.2626 C.2 1 noname -0.0264 21 C14 -3.2869 -2.9526 -0.1638 C.2 1 noname 0.0928 22 H1 0.0756 0.3065 -2.5465 H 1 noname 0.0643 23 H2 -0.8010 0.5914 1.8715 H 1 noname 0.0630 24 H3 -4.1763 -2.9096 2.2106 H 1 noname 0.0631 25 H4 -1.8519 0.1327 3.9376 H 1 noname 0.0622 26 H5 -3.5389 -1.6057 4.1608 H 1 noname 0.0622 27 H6 0.9341 -1.7344 1.4638 H 1 noname 0.2182 28 H7 3.6205 2.8342 -1.6195 H 1 noname 0.2182 29 H8 -5.0467 -3.5081 -1.0008 H 1 noname 0.2216 @BOND 1 1 15 1 2 2 16 1 3 3 12 1 4 3 27 1 5 4 10 2 6 5 17 1 7 5 28 1 8 6 21 1 9 6 29 1 10 7 21 2 11 8 10 1 12 8 12 1 13 8 13 2 14 9 10 1 15 9 11 1 16 9 14 2 17 11 18 2 18 11 21 1 19 12 15 2 20 13 16 1 21 13 22 1 22 14 19 1 23 14 23 1 24 15 17 1 25 16 17 2 26 18 20 1 27 18 24 1 28 19 20 2 29 19 25 1 30 20 26 1 @SUBSTRUCTURE 1 noname 1