@MOLECULE d-isomaltose 45 45 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.0589 0.0928 -1.6708 O.3 1 UNL1111111111 -0.4371 2 O -1.0787 1.6974 -0.3291 O.3 1 UNL1111111111 -0.4902 3 O -3.4062 -0.8367 2.1216 O.3 1 UNL1111111111 -0.5385 4 O -1.6220 -2.5499 0.7114 O.3 1 UNL1111111111 -0.5486 5 O -3.2925 1.9570 1.2099 O.3 1 UNL1111111111 -0.5111 6 O 0.4313 -2.1185 -1.9861 O.3 1 UNL1111111111 -0.5756 7 O 1.1670 3.0171 0.5449 O.3 1 UNL1111111111 -0.5306 8 O 1.9065 0.0302 -1.3252 O.3 1 UNL1111111111 -0.6385 9 O 4.0640 1.0833 -0.2504 O.3 1 UNL1111111111 -0.5415 10 O 2.4442 -0.6680 2.4140 O.3 1 UNL1111111111 -0.5285 11 O 2.1178 -2.4473 0.4485 O.2 1 UNL1111111111 -0.4861 12 C -2.5722 -0.3526 1.1013 C.3 1 UNL1111111111 0.0475 13 C -2.3310 -1.5021 0.0937 C.3 1 UNL1111111111 0.0537 14 C -3.1619 0.8570 0.3580 C.3 1 UNL1111111111 0.0267 15 C -1.3856 -0.9603 -0.9931 C.3 1 UNL1111111111 0.0310 16 C -2.2856 1.2217 -0.8705 C.3 1 UNL1111111111 0.2779 17 C -0.9767 -1.9644 -2.0700 C.3 1 UNL1111111111 -0.0051 18 C 1.2124 2.1827 -0.5867 C.3 1 UNL1111111111 0.0986 19 C -0.1431 2.1678 -1.3039 C.3 1 UNL1111111111 -0.0784 20 C 1.6434 0.7641 -0.1503 C.3 1 UNL1111111111 0.0542 21 C 2.9887 0.8019 0.6088 C.3 1 UNL1111111111 0.1008 22 C 3.2781 -0.5641 1.2866 C.3 1 UNL1111111111 -0.0194 23 C 3.0484 -1.6879 0.2940 C.2 1 UNL1111111111 0.3370 24 H -1.6364 -0.0893 1.6489 H 1 UNL1111111111 0.1676 25 H -3.2780 -1.9109 -0.3161 H 1 UNL1111111111 0.1413 26 H -4.2122 0.6622 0.0339 H 1 UNL1111111111 0.1597 27 H -0.4644 -0.5552 -0.4997 H 1 UNL1111111111 0.1570 28 H -2.7475 1.9534 -1.5635 H 1 UNL1111111111 0.1479 29 H -1.1420 -1.5752 -3.0963 H 1 UNL1111111111 0.1629 30 H -1.4651 -2.9472 -1.9589 H 1 UNL1111111111 0.1441 31 H 1.9995 2.6523 -1.2249 H 1 UNL1111111111 0.1701 32 H -0.1252 1.4979 -2.1838 H 1 UNL1111111111 0.1567 33 H -0.4579 3.1830 -1.6045 H 1 UNL1111111111 0.1391 34 H 0.8587 0.2803 0.4725 H 1 UNL1111111111 0.1376 35 H 3.0083 1.6258 1.3656 H 1 UNL1111111111 0.1840 36 H -4.3474 -0.6133 1.9662 H 1 UNL1111111111 0.3251 37 H -2.0162 -2.7397 1.5971 H 1 UNL1111111111 0.3449 38 H -2.4059 2.3369 1.4165 H 1 UNL1111111111 0.3297 39 H 4.3150 -0.5802 1.6971 H 1 UNL1111111111 0.1751 40 H 0.6730 -2.6741 -1.2025 H 1 UNL1111111111 0.3546 41 H 0.3561 2.8438 1.0682 H 1 UNL1111111111 0.3215 42 H 1.2534 -0.6856 -1.5289 H 1 UNL1111111111 0.3778 43 H 3.8839 0.7238 -1.1499 H 1 UNL1111111111 0.3363 44 H 3.7281 -1.7747 -0.5596 H 1 UNL1111111111 0.1326 45 H 1.7106 -1.3103 2.2401 H 1 UNL1111111111 0.3362 @BOND 1 1 15 1 2 1 16 1 3 2 16 1 4 2 19 1 5 3 12 1 6 3 36 1 7 4 13 1 8 4 37 1 9 5 14 1 10 5 38 1 11 6 17 1 12 6 40 1 13 7 18 1 14 7 41 1 15 8 20 1 16 8 42 1 17 9 21 1 18 9 43 1 19 10 22 1 20 10 45 1 21 11 23 2 22 12 13 1 23 12 14 1 24 12 24 1 25 13 15 1 26 13 25 1 27 14 16 1 28 14 26 1 29 15 17 1 30 15 27 1 31 16 28 1 32 17 29 1 33 17 30 1 34 18 19 1 35 18 20 1 36 18 31 1 37 19 32 1 38 19 33 1 39 20 21 1 40 20 34 1 41 21 22 1 42 21 35 1 43 22 23 1 44 22 39 1 45 23 44 1