@MOLECULE 2-phenylethyl 1-thio-alpha-d-mannopyranoside 40 41 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.2898 -2.1728 -0.7307 S.3 1 UNL11111111 -0.0332 2 O 1.1558 0.2401 -0.4410 O.3 1 UNL11111111 -0.4228 3 O 3.0647 -0.4005 2.3103 O.3 1 UNL11111111 -0.5590 4 O 3.9661 1.3560 -0.7222 O.3 1 UNL11111111 -0.5540 5 O 3.3568 -1.2526 -1.1312 O.3 1 UNL11111111 -0.5609 6 O 0.1264 2.9050 -0.6070 O.3 1 UNL11111111 -0.5400 7 C 3.5762 -0.2720 1.0008 C.3 1 UNL11111111 0.0532 8 C 3.2573 1.1448 0.4718 C.3 1 UNL11111111 0.0619 9 C 2.8174 -1.3452 0.1742 C.3 1 UNL11111111 0.0919 10 C 1.7464 1.3431 0.2450 C.3 1 UNL11111111 0.0093 11 C 1.3283 -0.9898 0.2274 C.3 1 UNL11111111 -0.0073 12 C 1.4803 2.5209 -0.7022 C.3 1 UNL11111111 -0.0068 13 C -1.3159 -1.2928 -0.8035 C.3 1 UNL11111111 -0.2936 14 C -1.9838 -1.1513 0.5631 C.3 1 UNL11111111 -0.2880 15 C -3.2800 -0.4128 0.3972 C.ar 1 UNL11111111 0.0109 16 C -3.2948 0.9834 0.4204 C.ar 1 UNL11111111 -0.1811 17 C -4.4696 -1.1180 0.2064 C.ar 1 UNL11111111 -0.1768 18 C -4.4945 1.6693 0.2468 C.ar 1 UNL11111111 -0.1255 19 C -5.6682 -0.4288 0.0360 C.ar 1 UNL11111111 -0.1337 20 C -5.6819 0.9648 0.0538 C.ar 1 UNL11111111 -0.1611 21 H 4.6701 -0.4650 0.9813 H 1 UNL11111111 0.1467 22 H 3.6528 1.9324 1.1534 H 1 UNL11111111 0.1507 23 H 3.0491 -2.3734 0.5267 H 1 UNL11111111 0.1615 24 H 1.2154 1.4700 1.2157 H 1 UNL11111111 0.1501 25 H 0.9702 -0.9193 1.2813 H 1 UNL11111111 0.1671 26 H 1.7285 2.2688 -1.7495 H 1 UNL11111111 0.1400 27 H 2.0358 3.4281 -0.4000 H 1 UNL11111111 0.1557 28 H 3.7036 -0.0677 2.9716 H 1 UNL11111111 0.3288 29 H 3.9330 0.5390 -1.2779 H 1 UNL11111111 0.3450 30 H 2.6595 -1.0088 -1.7873 H 1 UNL11111111 0.3467 31 H -1.9570 -1.8772 -1.4950 H 1 UNL11111111 0.1716 32 H -1.1754 -0.3002 -1.2731 H 1 UNL11111111 0.1669 33 H -1.3277 -0.6095 1.2769 H 1 UNL11111111 0.1546 34 H -2.1561 -2.1455 1.0275 H 1 UNL11111111 0.1616 35 H -0.4511 2.1674 -0.8954 H 1 UNL11111111 0.3174 36 H -2.3712 1.5378 0.5765 H 1 UNL11111111 0.1546 37 H -4.4623 -2.2054 0.1906 H 1 UNL11111111 0.1507 38 H -4.5033 2.7580 0.2628 H 1 UNL11111111 0.1514 39 H -6.5946 -0.9803 -0.1115 H 1 UNL11111111 0.1471 40 H -6.6178 1.5017 -0.0821 H 1 UNL11111111 0.1487 @BOND 1 1 11 1 2 1 13 1 3 2 10 1 4 2 11 1 5 3 7 1 6 3 28 1 7 4 8 1 8 4 29 1 9 5 9 1 10 5 30 1 11 6 12 1 12 6 35 1 13 7 8 1 14 7 9 1 15 7 21 1 16 8 10 1 17 8 22 1 18 9 11 1 19 9 23 1 20 10 12 1 21 10 24 1 22 11 25 1 23 12 26 1 24 12 27 1 25 13 14 1 26 13 31 1 27 13 32 1 28 14 15 1 29 14 33 1 30 14 34 1 31 15 16 ar 32 15 17 ar 33 16 18 ar 34 16 36 1 35 17 19 ar 36 17 37 1 37 18 20 ar 38 18 38 1 39 19 20 ar 40 19 39 1 41 20 40 1