@MOLECULE pentyl d-sorbopyranoside 39 39 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.0720 0.4132 -1.4597 O.3 1 UNL1111111111 -0.4634 2 O 0.0640 1.0539 0.4544 O.3 1 UNL1111111111 -0.4130 3 O -1.8614 0.1707 2.0555 O.3 1 UNL1111111111 -0.5263 4 O -1.6925 -2.5669 1.2635 O.3 1 UNL1111111111 -0.5640 5 O 0.2290 -2.9594 -0.9369 O.3 1 UNL1111111111 -0.5443 6 O -3.3347 1.7471 -0.7515 O.3 1 UNL1111111111 -0.5215 7 C -1.1896 0.8397 -0.1127 C.3 1 UNL1111111111 0.3661 8 C -1.8272 -0.2960 0.7276 C.3 1 UNL1111111111 0.0759 9 C -0.9490 -1.5517 0.6178 C.3 1 UNL1111111111 0.0422 10 C -0.7222 -1.9243 -0.8576 C.3 1 UNL1111111111 0.0507 11 C -0.2473 -0.7111 -1.6727 C.3 1 UNL1111111111 -0.0733 12 C -2.0869 2.0889 -0.1946 C.3 1 UNL1111111111 -0.0541 13 C 0.8593 2.0874 -0.1238 C.3 1 UNL1111111111 -0.0366 14 C 2.2444 1.8725 0.4908 C.3 1 UNL1111111111 -0.2916 15 C 2.9270 0.6306 -0.0917 C.3 1 UNL1111111111 -0.2623 16 C 4.3094 0.4176 0.5383 C.3 1 UNL1111111111 -0.2524 17 C 4.9882 -0.8200 -0.0481 C.3 1 UNL1111111111 -0.4385 18 H -2.8744 -0.4864 0.3924 H 1 UNL1111111111 0.1646 19 H 0.0076 -1.4220 1.1733 H 1 UNL1111111111 0.1502 20 H -1.6313 -2.3978 -1.2977 H 1 UNL1111111111 0.1702 21 H 0.8016 -0.4512 -1.4409 H 1 UNL1111111111 0.1362 22 H -0.3480 -0.8794 -2.7620 H 1 UNL1111111111 0.1566 23 H -1.6304 2.8962 -0.7902 H 1 UNL1111111111 0.1276 24 H -2.3359 2.4487 0.8257 H 1 UNL1111111111 0.1759 25 H 0.8616 2.0009 -1.2228 H 1 UNL1111111111 0.1289 26 H 0.4327 3.0612 0.1751 H 1 UNL1111111111 0.1203 27 H -2.1159 -0.5734 2.6500 H 1 UNL1111111111 0.3329 28 H 2.8669 2.7712 0.3274 H 1 UNL1111111111 0.1426 29 H 2.1403 1.7630 1.5910 H 1 UNL1111111111 0.1617 30 H -1.3209 -3.4486 1.0415 H 1 UNL1111111111 0.3354 31 H 1.1042 -2.6705 -0.6053 H 1 UNL1111111111 0.3155 32 H 3.0239 0.7262 -1.1890 H 1 UNL1111111111 0.1329 33 H 2.2923 -0.2577 0.0914 H 1 UNL1111111111 0.1373 34 H -3.2042 1.3371 -1.6355 H 1 UNL1111111111 0.3211 35 H 4.9430 1.3095 0.3751 H 1 UNL1111111111 0.1332 36 H 4.2136 0.3122 1.6360 H 1 UNL1111111111 0.1383 37 H 4.4073 -1.7281 0.1458 H 1 UNL1111111111 0.1412 38 H 5.1168 -0.7321 -1.1326 H 1 UNL1111111111 0.1418 39 H 5.9830 -0.9696 0.3872 H 1 UNL1111111111 0.1419 @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