@MOLECULE (2s)-1,2-octanediol 28 27 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.2254 -1.2945 0.4653 O.3 1 UNL1111111111111 -0.5570 2 O 4.5912 0.0038 -0.2532 O.3 1 UNL1111111111111 -0.5428 3 C -0.3241 -0.1359 -0.2663 C.3 1 UNL1111111111111 -0.2610 4 C -1.6108 0.5404 0.2213 C.3 1 UNL1111111111111 -0.2760 5 C 0.9116 0.6429 0.1993 C.3 1 UNL1111111111111 -0.3033 6 C -2.8421 -0.2588 -0.2235 C.3 1 UNL1111111111111 -0.2718 7 C 2.1884 -0.0741 -0.2522 C.3 1 UNL1111111111111 0.1091 8 C -4.1331 0.4160 0.2584 C.3 1 UNL1111111111111 -0.2512 9 C 3.4418 0.7568 0.0772 C.3 1 UNL1111111111111 -0.0742 10 C -5.3623 -0.3678 -0.2021 C.3 1 UNL1111111111111 -0.4397 11 H -0.3326 -0.2230 -1.3679 H 1 UNL1111111111111 0.1329 12 H -0.2686 -1.1754 0.1189 H 1 UNL1111111111111 0.1592 13 H -1.6687 1.5735 -0.1676 H 1 UNL1111111111111 0.1327 14 H -1.5969 0.6296 1.3238 H 1 UNL1111111111111 0.1380 15 H 0.9054 0.7228 1.3049 H 1 UNL1111111111111 0.1573 16 H 0.8887 1.6744 -0.1941 H 1 UNL1111111111111 0.1379 17 H -2.8545 -0.3561 -1.3248 H 1 UNL1111111111111 0.1356 18 H -2.7859 -1.2912 0.1701 H 1 UNL1111111111111 0.1400 19 H 2.1547 -0.3419 -1.3318 H 1 UNL1111111111111 0.1198 20 H -4.1282 0.4964 1.3619 H 1 UNL1111111111111 0.1342 21 H -4.1830 1.4538 -0.1208 H 1 UNL1111111111111 0.1315 22 H 3.4581 1.7291 -0.4385 H 1 UNL1111111111111 0.1233 23 H 3.5565 0.9116 1.1678 H 1 UNL1111111111111 0.1584 24 H -5.4133 -0.4274 -1.2948 H 1 UNL1111111111111 0.1418 25 H -5.3505 -1.3934 0.1839 H 1 UNL1111111111111 0.1436 26 H -6.2876 0.1043 0.1456 H 1 UNL1111111111111 0.1396 27 H 3.1548 -1.5993 0.5588 H 1 UNL1111111111111 0.3298 28 H 4.6699 -0.1091 -1.2212 H 1 UNL1111111111111 0.3122 @BOND 1 1 7 1 2 1 27 1 3 2 9 1 4 2 28 1 5 3 4 1 6 3 5 1 7 3 11 1 8 3 12 1 9 4 6 1 10 4 13 1 11 4 14 1 12 5 7 1 13 5 15 1 14 5 16 1 15 6 8 1 16 6 17 1 17 6 18 1 18 7 9 1 19 7 19 1 20 8 10 1 21 8 20 1 22 8 21 1 23 9 22 1 24 9 23 1 25 10 24 1 26 10 25 1 27 10 26 1