@MOLECULE pentyl d-sorbopyranoside 39 39 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.0036 0.4192 -1.4559 O.3 1 UNL111111111 -0.4220 2 O -0.4155 1.0454 0.2806 O.3 1 UNL111111111 -0.4742 3 O 2.9657 -0.0568 0.5803 O.3 1 UNL111111111 -0.5486 4 O 1.6801 -2.2631 1.6239 O.3 1 UNL111111111 -0.5510 5 O 2.3399 -2.1446 -1.0162 O.3 1 UNL111111111 -0.5539 6 O 1.2338 3.1389 0.8477 O.3 1 UNL111111111 -0.5305 7 C 0.9141 0.9602 -0.1661 C.3 1 UNL111111111 0.3424 8 C 1.5979 0.0410 0.8770 C.3 1 UNL111111111 0.0479 9 C 0.9626 -1.3573 0.8172 C.3 1 UNL111111111 0.0489 10 C 0.9961 -1.9040 -0.6276 C.3 1 UNL111111111 0.0587 11 C 0.4640 -0.8767 -1.6304 C.3 1 UNL111111111 -0.0575 12 C 1.5724 2.3494 -0.2699 C.3 1 UNL111111111 -0.0551 13 C -1.3286 1.7277 -0.5786 C.3 1 UNL111111111 -0.0207 14 C -2.7022 1.4093 0.0132 C.3 1 UNL111111111 -0.2954 15 C -3.0802 -0.0577 -0.2192 C.3 1 UNL111111111 -0.2578 16 C -4.4215 -0.3857 0.4499 C.3 1 UNL111111111 -0.2539 17 C -4.7562 -1.8691 0.2961 C.3 1 UNL111111111 -0.4406 18 H 1.5721 0.4885 1.8956 H 1 UNL111111111 0.1749 19 H -0.0706 -1.3619 1.2326 H 1 UNL111111111 0.1627 20 H 0.4404 -2.8656 -0.7000 H 1 UNL111111111 0.1378 21 H -0.6390 -0.8175 -1.5911 H 1 UNL111111111 0.1355 22 H 0.8004 -1.1159 -2.6619 H 1 UNL111111111 0.1684 23 H 2.6789 2.2770 -0.2311 H 1 UNL111111111 0.1744 24 H 1.2661 2.8857 -1.1849 H 1 UNL111111111 0.1370 25 H -1.1020 2.8082 -0.5426 H 1 UNL111111111 0.1219 26 H -1.2191 1.3689 -1.6157 H 1 UNL111111111 0.1330 27 H 3.0841 -0.5227 -0.2922 H 1 UNL111111111 0.3530 28 H -2.6940 1.6273 1.1009 H 1 UNL111111111 0.1562 29 H -3.4622 2.0797 -0.4287 H 1 UNL111111111 0.1426 30 H 2.5977 -1.9321 1.7760 H 1 UNL111111111 0.3381 31 H 2.7343 -2.8228 -0.4211 H 1 UNL111111111 0.3308 32 H -2.2870 -0.7146 0.1891 H 1 UNL111111111 0.1460 33 H -3.1365 -0.2737 -1.3014 H 1 UNL111111111 0.1313 34 H 0.3414 2.8998 1.1831 H 1 UNL111111111 0.3230 35 H -5.2266 0.2333 0.0128 H 1 UNL111111111 0.1313 36 H -4.3847 -0.1183 1.5233 H 1 UNL111111111 0.1372 37 H -4.0104 -2.5003 0.7927 H 1 UNL111111111 0.1461 38 H -4.7940 -2.1664 -0.7574 H 1 UNL111111111 0.1412 39 H -5.7314 -2.1033 0.7376 H 1 UNL111111111 0.1408 @BOND 1 1 7 1 2 1 11 1 3 2 7 1 4 2 13 1 5 3 8 1 6 3 27 1 7 4 9 1 8 4 30 1 9 5 10 1 10 5 31 1 11 6 12 1 12 6 34 1 13 7 8 1 14 7 12 1 15 8 9 1 16 8 18 1 17 9 10 1 18 9 19 1 19 10 11 1 20 10 20 1 21 11 21 1 22 11 22 1 23 12 23 1 24 12 24 1 25 13 14 1 26 13 25 1 27 13 26 1 28 14 15 1 29 14 28 1 30 14 29 1 31 15 16 1 32 15 32 1 33 15 33 1 34 16 17 1 35 16 35 1 36 16 36 1 37 17 37 1 38 17 38 1 39 17 39 1