@MOLECULE (2s,3r)-2,3-hexanediol 22 21 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.3347 1.0751 1.0120 O.3 1 UNL1111111111 -0.5564 2 O 2.5156 0.5709 -0.6391 O.3 1 UNL1111111111 -0.5834 3 C 0.2337 0.4235 -0.2407 C.3 1 UNL1111111111 0.1259 4 C -1.0244 -0.4454 -0.1564 C.3 1 UNL1111111111 -0.3043 5 C 1.5079 -0.4228 -0.4913 C.3 1 UNL1111111111 0.1123 6 C -2.2825 0.4311 -0.2051 C.3 1 UNL1111111111 -0.2399 7 C 1.8395 -1.3594 0.6613 C.3 1 UNL1111111111 -0.4972 8 C -3.5445 -0.4201 -0.0740 C.3 1 UNL1111111111 -0.4403 9 H 0.1490 1.2114 -1.0244 H 1 UNL1111111111 0.1314 10 H -1.0103 -1.0190 0.7924 H 1 UNL1111111111 0.1581 11 H -1.0378 -1.1850 -0.9756 H 1 UNL1111111111 0.1386 12 H 1.4423 -0.9647 -1.4598 H 1 UNL1111111111 0.1196 13 H -2.2386 1.1801 0.6122 H 1 UNL1111111111 0.1537 14 H -2.3103 1.0111 -1.1463 H 1 UNL1111111111 0.1317 15 H 1.8211 -0.8231 1.6224 H 1 UNL1111111111 0.1741 16 H 2.8287 -1.8144 0.5498 H 1 UNL1111111111 0.1460 17 H 1.1080 -2.1725 0.7394 H 1 UNL1111111111 0.1586 18 H -3.6226 -1.1527 -0.8841 H 1 UNL1111111111 0.1389 19 H -4.4460 0.2020 -0.1038 H 1 UNL1111111111 0.1405 20 H -3.5585 -0.9706 0.8736 H 1 UNL1111111111 0.1430 21 H 1.1945 1.5480 1.0589 H 1 UNL1111111111 0.3272 22 H 3.4059 0.1886 -0.5422 H 1 UNL1111111111 0.3221 @BOND 1 1 3 1 2 1 21 1 3 2 5 1 4 2 22 1 5 3 4 1 6 3 5 1 7 3 9 1 8 4 6 1 9 4 10 1 10 4 11 1 11 5 7 1 12 5 12 1 13 6 8 1 14 6 13 1 15 6 14 1 16 7 15 1 17 7 16 1 18 7 17 1 19 8 18 1 20 8 19 1 21 8 20 1