@MOLECULE 90478364 31 30 1 SMALL USER_CHARGES @ATOM 1 O1 4.4987 -1.6775 -0.0000 O.3 1 noname -0.3903 2 C1 3.4151 -1.0171 -0.6356 C.3 1 noname 0.0593 3 C2 2.1581 -1.3827 0.2407 C.3 1 noname -0.0244 4 C3 0.9225 -0.7180 -0.3486 C.3 1 noname -0.0468 5 C4 -0.4692 -0.8206 0.1958 C.3 1 noname -0.0322 6 C5 3.7293 0.5200 -0.6756 C.3 1 noname -0.0364 7 C6 3.3161 -1.5288 -2.1195 C.3 1 noname -0.0364 8 C7 -1.4471 -0.0492 -0.6184 C.2 1 noname -0.0814 9 C8 -2.7999 -0.1666 -0.0643 C.3 1 noname -0.0439 10 C9 -1.2961 0.7165 -1.7480 C.2 1 noname -0.0848 11 C10 -0.1949 1.1157 -2.6298 C.3 1 noname -0.0467 12 H1 1.9595 -2.4617 0.2393 H 1 noname 0.0296 13 H2 2.2556 -1.0048 1.2652 H 1 noname 0.0296 14 H3 0.8230 -1.0856 -1.3650 H 1 noname 0.0271 15 H4 1.1132 0.3504 -0.3525 H 1 noname 0.0271 16 H5 -0.6982 -1.8995 0.2073 H 1 noname 0.0312 17 H6 -0.4047 -0.4465 1.2314 H 1 noname 0.0312 18 H7 2.9782 1.0900 -1.2266 H 1 noname 0.0259 19 H8 3.7788 0.9094 0.3411 H 1 noname 0.0259 20 H9 4.6751 0.7117 -1.1850 H 1 noname 0.0259 21 H10 2.5567 -0.9978 -2.6994 H 1 noname 0.0259 22 H11 3.0717 -2.5923 -2.1291 H 1 noname 0.0259 23 H12 4.2560 -1.3678 -2.6520 H 1 noname 0.0259 24 H13 4.2280 -2.6229 0.0037 H 1 noname 0.2108 25 H14 -3.1247 -1.2138 -0.0501 H 1 noname 0.0276 26 H15 -3.5493 0.3817 -0.6275 H 1 noname 0.0276 27 H16 -2.8350 0.2206 0.9609 H 1 noname 0.0276 28 H17 -2.1211 1.1294 -2.0974 H 1 noname 0.0572 29 H18 0.8208 0.7757 -2.4385 H 1 noname 0.0273 30 H19 -0.4615 0.8999 -3.6644 H 1 noname 0.0273 31 H20 -0.1957 2.2056 -2.6211 H 1 noname 0.0273 @BOND 1 1 2 1 2 1 24 1 3 2 3 1 4 2 6 1 5 2 7 1 6 3 4 1 7 3 12 1 8 3 13 1 9 4 5 1 10 4 14 1 11 4 15 1 12 5 8 1 13 5 16 1 14 5 17 1 15 6 18 1 16 6 19 1 17 6 20 1 18 7 21 1 19 7 22 1 20 7 23 1 21 8 9 1 22 8 10 2 23 9 25 1 24 9 26 1 25 9 27 1 26 10 11 1 27 10 28 1 28 11 29 1 29 11 30 1 30 11 31 1 @SUBSTRUCTURE 1 noname 1