@MOLECULE rutinose (beta-anomer) 44 45 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.5181 0.6149 1.3894 O.3 1 UNL1111111111 -0.4256 2 O 1.3733 -0.8046 0.9689 O.3 1 UNL1111111111 -0.4619 3 O -0.4478 1.0622 0.4417 O.3 1 UNL1111111111 -0.4541 4 O 2.6268 2.6016 0.5503 O.3 1 UNL1111111111 -0.5384 5 O -3.5196 1.9949 -0.9553 O.3 1 UNL1111111111 -0.5403 6 O -3.1353 -0.1138 -2.5678 O.3 1 UNL1111111111 -0.5718 7 O 3.9254 1.1238 -1.5909 O.3 1 UNL1111111111 -0.5259 8 O -2.8619 -2.3122 -0.7489 O.3 1 UNL1111111111 -0.5701 9 O 4.4415 -1.6446 -0.8040 O.3 1 UNL1111111111 -0.5054 10 O 1.8594 -2.7551 0.0446 O.3 1 UNL1111111111 -0.5162 11 C 1.6447 0.5279 1.3325 C.3 1 UNL1111111111 0.0636 12 C 2.2791 1.2957 0.1598 C.3 1 UNL1111111111 0.0451 13 C -2.2737 1.3412 -0.9475 C.3 1 UNL1111111111 0.0675 14 C -2.3755 -0.1330 -1.3736 C.3 1 UNL1111111111 0.0804 15 C 3.5325 0.5691 -0.3528 C.3 1 UNL1111111111 0.0225 16 C -1.8019 1.4403 0.5236 C.3 1 UNL1111111111 0.2892 17 C -3.1079 -0.9834 -0.3212 C.3 1 UNL1111111111 0.0430 18 C -2.4917 -0.7704 1.0759 C.3 1 UNL1111111111 0.0826 19 C 3.2534 -0.9130 -0.6403 C.3 1 UNL1111111111 0.0361 20 C 0.2583 1.1048 1.6705 C.3 1 UNL1111111111 -0.0347 21 C 2.4637 -1.5916 0.5123 C.3 1 UNL1111111111 0.3108 22 C -3.3248 -1.4138 2.1776 C.3 1 UNL1111111111 -0.4698 23 H 2.3019 0.5308 2.2300 H 1 UNL1111111111 0.1191 24 H 1.5437 1.4749 -0.6656 H 1 UNL1111111111 0.1978 25 H -1.5951 1.9070 -1.6292 H 1 UNL1111111111 0.1561 26 H -1.3709 -0.5610 -1.6011 H 1 UNL1111111111 0.1560 27 H 4.3898 0.6924 0.3480 H 1 UNL1111111111 0.1207 28 H -1.9302 2.4490 0.9701 H 1 UNL1111111111 0.1515 29 H -4.2012 -0.7912 -0.3326 H 1 UNL1111111111 0.1459 30 H -1.4342 -1.1221 1.0941 H 1 UNL1111111111 0.1539 31 H 2.7395 -1.0491 -1.6231 H 1 UNL1111111111 0.1879 32 H 0.3324 2.1570 1.9956 H 1 UNL1111111111 0.1358 33 H -0.2592 0.4953 2.4331 H 1 UNL1111111111 0.1458 34 H 3.0944 -1.9083 1.3664 H 1 UNL1111111111 0.1350 35 H -4.3495 -1.0175 2.1896 H 1 UNL1111111111 0.1646 36 H -3.3686 -2.5015 2.0686 H 1 UNL1111111111 0.1492 37 H -2.8953 -1.1944 3.1653 H 1 UNL1111111111 0.1634 38 H 3.2434 2.6088 1.3090 H 1 UNL1111111111 0.3095 39 H -4.0888 1.6102 -1.6648 H 1 UNL1111111111 0.3435 40 H -3.3236 -1.0354 -2.8536 H 1 UNL1111111111 0.3422 41 H 3.8220 2.1032 -1.5659 H 1 UNL1111111111 0.3267 42 H -3.3140 -2.9557 -0.1708 H 1 UNL1111111111 0.3247 43 H 5.1724 -1.2852 -0.2621 H 1 UNL1111111111 0.3061 44 H 0.9740 -2.5584 -0.3460 H 1 UNL1111111111 0.3378 @BOND 1 1 16 1 2 1 18 1 3 2 11 1 4 2 21 1 5 3 16 1 6 3 20 1 7 4 12 1 8 4 38 1 9 5 13 1 10 5 39 1 11 6 14 1 12 6 40 1 13 7 15 1 14 7 41 1 15 8 17 1 16 8 42 1 17 9 19 1 18 9 43 1 19 10 21 1 20 10 44 1 21 11 12 1 22 11 20 1 23 11 23 1 24 12 15 1 25 12 24 1 26 13 14 1 27 13 16 1 28 13 25 1 29 14 17 1 30 14 26 1 31 15 19 1 32 15 27 1 33 16 28 1 34 17 18 1 35 17 29 1 36 18 22 1 37 18 30 1 38 19 21 1 39 19 31 1 40 20 32 1 41 20 33 1 42 21 34 1 43 22 35 1 44 22 36 1 45 22 37 1