@MOLECULE octyl hexopyranoside 48 48 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.3161 0.1628 0.3924 C.3 1 UNL111111111 -0.4394 2 C 8.0412 -0.4628 -0.1730 C.3 1 UNL111111111 -0.2514 3 C 6.8041 0.3399 0.2503 C.3 1 UNL111111111 -0.2732 4 C 5.5227 -0.3230 -0.2702 C.3 1 UNL111111111 -0.2751 5 C 4.2884 0.4883 0.1425 C.3 1 UNL111111111 -0.2689 6 C 3.0011 -0.2307 -0.2807 C.3 1 UNL111111111 -0.2666 7 C 1.7754 0.6128 0.0808 C.3 1 UNL111111111 -0.2985 8 C 0.4923 -0.1557 -0.2401 C.3 1 UNL111111111 -0.0142 9 O -0.5129 0.8619 -0.2468 O.3 1 UNL111111111 -0.4370 10 C -1.7453 0.4573 -0.7755 C.3 1 UNL111111111 0.2598 11 O -2.0918 -0.7507 -0.1184 O.3 1 UNL111111111 -0.4721 12 C -3.3864 -1.2449 -0.4316 C.3 1 UNL111111111 0.0172 13 C -3.4989 -2.4968 0.4522 C.3 1 UNL111111111 -0.0028 14 O -2.7331 -3.5395 -0.1091 O.3 1 UNL111111111 -0.5453 15 C -4.4802 -0.2220 -0.0673 C.3 1 UNL111111111 0.0515 16 O -4.5689 -0.0871 1.3253 O.3 1 UNL111111111 -0.5451 17 C -4.1588 1.1397 -0.7249 C.3 1 UNL111111111 0.0618 18 O -5.0805 2.1084 -0.3178 O.3 1 UNL111111111 -0.5154 19 C -2.7227 1.5860 -0.3735 C.3 1 UNL111111111 0.0344 20 O -2.6838 1.7948 1.0265 O.3 1 UNL111111111 -0.5566 21 H 9.4452 1.1931 0.0426 H 1 UNL111111111 0.1426 22 H 9.2999 0.1863 1.4877 H 1 UNL111111111 0.1429 23 H 10.2042 -0.4021 0.0883 H 1 UNL111111111 0.1408 24 H 8.1010 -0.5103 -1.2767 H 1 UNL111111111 0.1333 25 H 7.9496 -1.5106 0.1703 H 1 UNL111111111 0.1340 26 H 6.7674 0.4240 1.3525 H 1 UNL111111111 0.1377 27 H 6.8786 1.3756 -0.1299 H 1 UNL111111111 0.1370 28 H 5.5645 -0.4172 -1.3712 H 1 UNL111111111 0.1358 29 H 5.4473 -1.3553 0.1201 H 1 UNL111111111 0.1371 30 H 4.2888 0.6482 1.2374 H 1 UNL111111111 0.1397 31 H 4.3293 1.4965 -0.3108 H 1 UNL111111111 0.1380 32 H 3.0195 -0.4303 -1.3690 H 1 UNL111111111 0.1373 33 H 2.9449 -1.2204 0.2116 H 1 UNL111111111 0.1397 34 H 1.7937 0.8952 1.1504 H 1 UNL111111111 0.1511 35 H 1.7857 1.5717 -0.4764 H 1 UNL111111111 0.1577 36 H 0.5279 -0.6476 -1.2263 H 1 UNL111111111 0.1197 37 H 0.2355 -0.8972 0.5361 H 1 UNL111111111 0.1333 38 H -1.6656 0.2769 -1.8661 H 1 UNL111111111 0.1170 39 H -3.4120 -1.5108 -1.5107 H 1 UNL111111111 0.1372 40 H -3.1618 -2.2955 1.4862 H 1 UNL111111111 0.1450 41 H -4.5277 -2.9009 0.4680 H 1 UNL111111111 0.1539 42 H -1.7923 -3.2709 -0.1597 H 1 UNL111111111 0.3197 43 H -5.4953 -0.5796 -0.3550 H 1 UNL111111111 0.1613 44 H -3.7810 0.4244 1.6491 H 1 UNL111111111 0.3483 45 H -4.3013 1.1048 -1.8299 H 1 UNL111111111 0.1503 46 H -5.0959 2.1634 0.6706 H 1 UNL111111111 0.3401 47 H -2.4614 2.5566 -0.8486 H 1 UNL111111111 0.1564 48 H -1.7649 1.6369 1.3552 H 1 UNL111111111 0.3496 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 3 1 6 2 24 1 7 2 25 1 8 3 4 1 9 3 26 1 10 3 27 1 11 4 5 1 12 4 28 1 13 4 29 1 14 5 6 1 15 5 30 1 16 5 31 1 17 6 7 1 18 6 32 1 19 6 33 1 20 7 8 1 21 7 34 1 22 7 35 1 23 8 9 1 24 8 36 1 25 8 37 1 26 9 10 1 27 10 11 1 28 10 19 1 29 10 38 1 30 11 12 1 31 12 13 1 32 12 15 1 33 12 39 1 34 13 14 1 35 13 40 1 36 13 41 1 37 14 42 1 38 15 16 1 39 15 17 1 40 15 43 1 41 16 44 1 42 17 18 1 43 17 19 1 44 17 45 1 45 18 46 1 46 19 20 1 47 19 47 1 48 20 48 1