@MOLECULE DB00818 31 31 1 SMALL USER_CHARGES @ATOM 1 O1 -0.4045 -1.1818 0.0944 O.3 1 noname -0.2860 2 C1 0.1594 0.0424 0.0179 C.2 1 noname -0.0125 3 C2 1.5106 0.1676 -0.2833 C.2 1 noname -0.0304 4 C3 -0.6112 1.1777 0.2402 C.2 1 noname -0.0304 5 C4 2.0912 1.4280 -0.3621 C.2 1 noname -0.0648 6 C5 2.3200 -1.0249 -0.5168 C.3 1 noname 0.0205 7 C6 -0.0305 2.4381 0.1614 C.2 1 noname -0.0648 8 C7 -2.0304 1.0462 0.5565 C.3 1 noname 0.0205 9 C8 1.3207 2.5633 -0.1398 C.2 1 noname -0.0765 10 C9 2.9214 -1.5004 0.8072 C.3 1 noname -0.0586 11 C10 3.4457 -0.6930 -1.4983 C.3 1 noname -0.0586 12 C11 -2.2075 0.9414 2.0726 C.3 1 noname -0.0586 13 C12 -2.7841 2.2729 0.0386 C.3 1 noname -0.0586 14 H1 -0.5167 -1.4254 1.0162 H 1 noname 0.2182 15 H2 3.1508 1.5262 -0.5982 H 1 noname 0.0626 16 H3 1.6566 -1.7830 -0.9331 H 1 noname 0.0347 17 H4 -0.6348 3.3284 0.3357 H 1 noname 0.0626 18 H5 -2.3835 0.1404 0.0636 H 1 noname 0.0347 19 H6 1.7760 3.5517 -0.2016 H 1 noname 0.0622 20 H7 2.9322 -2.5901 0.8309 H 1 noname 0.0236 21 H8 3.9406 -1.1249 0.8990 H 1 noname 0.0236 22 H9 2.3200 -1.1249 1.6351 H 1 noname 0.0236 23 H10 4.3454 -0.4278 -0.9431 H 1 noname 0.0236 24 H11 3.6486 -1.5611 -2.1256 H 1 noname 0.0236 25 H12 3.1452 0.1462 -2.1256 H 1 noname 0.0236 26 H13 -2.2413 -0.1088 2.3627 H 1 noname 0.0236 27 H14 -1.3696 1.4291 2.5708 H 1 noname 0.0236 28 H15 -3.1376 1.4291 2.3644 H 1 noname 0.0236 29 H16 -3.1452 2.8606 0.8827 H 1 noname 0.0236 30 H17 -2.1137 2.8819 -0.5679 H 1 noname 0.0236 31 H18 -3.6303 1.9501 -0.5679 H 1 noname 0.0236 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 2 9 6 10 1 10 6 11 1 11 7 9 1 12 8 12 1 13 8 13 1 14 1 14 1 15 5 15 1 16 6 16 1 17 7 17 1 18 8 18 1 19 9 19 1 20 10 20 1 21 10 21 1 22 10 22 1 23 11 23 1 24 11 24 1 25 11 25 1 26 12 26 1 27 12 27 1 28 12 28 1 29 13 29 1 30 13 30 1 31 13 31 1 @SUBSTRUCTURE 1 noname 1