@MOLECULE 71771710 31 32 1 SMALL USER_CHARGES @ATOM 1 I1 3.9752 -1.6004 -0.1442 I 1 noname -0.0407 2 O1 1.5795 -3.6163 0.1910 O.3 1 noname -0.2707 3 O2 -1.6265 3.5217 -1.8411 O.3 1 noname -0.2168 4 O3 -2.3829 4.3722 0.1024 O.2 1 noname -0.2533 5 C1 0.4551 2.6104 -0.0076 C.2 1 noname -0.0442 6 C2 -0.0714 3.9721 -0.0234 C.3 1 noname 0.0671 7 C3 0.0903 0.2356 0.1461 C.2 1 noname -0.0426 8 C4 1.4575 0.0176 0.0227 C.2 1 noname -0.0134 9 C5 -0.4109 1.5320 0.1310 C.2 1 noname -0.0406 10 C6 1.8223 2.3924 -0.1310 C.2 1 noname -0.0469 11 C7 2.3236 1.0960 -0.1159 C.2 1 noname -0.0360 12 C8 -0.1145 4.5189 1.4049 C.3 1 noname -0.0490 13 C9 -0.7757 -0.8428 0.2846 C.2 1 noname -0.0351 14 C10 1.9587 -1.2788 0.0378 C.2 1 noname 0.0153 15 C11 1.0927 -2.3572 0.1763 C.2 1 noname 0.0282 16 C12 -1.4198 3.9660 -0.5832 C.2 1 noname 0.1386 17 C13 -0.2745 -2.1392 0.2997 C.2 1 noname -0.0185 18 C14 1.6195 -4.1238 -1.1346 C.3 1 noname 0.0423 19 H1 0.5730 4.6036 -0.6350 H 1 noname 0.0456 20 H2 -1.4142 1.6920 0.2215 H 1 noname 0.0632 21 H3 2.4578 3.1837 -0.2326 H 1 noname 0.0625 22 H4 3.3268 0.9360 -0.2064 H 1 noname 0.0629 23 H5 -0.5075 5.5355 1.3930 H 1 noname 0.0242 24 H6 -0.7589 3.8873 2.0164 H 1 noname 0.0242 25 H7 0.8922 4.5234 1.8227 H 1 noname 0.0242 26 H8 -1.7790 -0.6828 0.3752 H 1 noname 0.0630 27 H9 -0.9100 -2.9305 0.4014 H 1 noname 0.0650 28 H10 -2.4803 3.1037 -2.0790 H 1 noname 0.2213 29 H11 2.0126 -5.1404 -1.1227 H 1 noname 0.0535 30 H12 0.6128 -4.1283 -1.5525 H 1 noname 0.0535 31 H13 2.2639 -3.4922 -1.7461 H 1 noname 0.0535 @BOND 1 1 14 1 2 2 15 1 3 2 18 1 4 3 16 1 5 3 28 1 6 4 16 2 7 5 6 1 8 5 9 2 9 5 10 1 10 6 12 1 11 6 16 1 12 6 19 1 13 7 8 2 14 7 9 1 15 7 13 1 16 8 11 1 17 8 14 1 18 9 20 1 19 10 11 2 20 10 21 1 21 11 22 1 22 12 23 1 23 12 24 1 24 12 25 1 25 13 17 2 26 13 26 1 27 14 15 2 28 15 17 1 29 17 27 1 30 18 29 1 31 18 30 1 32 18 31 1 @SUBSTRUCTURE 1 noname 1