@MOLECULE melibiose 45 46 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.5136 0.0532 1.3621 O.3 1 UNL1111111111 -0.4657 2 O 2.3378 -0.8652 1.1263 O.3 1 UNL1111111111 -0.4683 3 O -0.3569 -0.6721 0.9594 O.3 1 UNL1111111111 -0.4509 4 O 1.0114 2.4072 0.5036 O.3 1 UNL1111111111 -0.5546 5 O -1.1012 -3.0122 -0.0129 O.3 1 UNL1111111111 -0.5119 6 O -2.6368 -1.8980 -2.2700 O.3 1 UNL1111111111 -0.5158 7 O -4.3120 -0.3158 -0.7901 O.3 1 UNL1111111111 -0.5500 8 O 2.4673 1.8207 -1.9318 O.3 1 UNL1111111111 -0.5581 9 O 4.8749 0.3412 -1.1841 O.3 1 UNL1111111111 -0.5555 10 O 4.0301 -2.0747 0.2985 O.3 1 UNL1111111111 -0.5526 11 O -2.7898 3.1955 -0.0361 O.3 1 UNL1111111111 -0.5513 12 C 1.6946 0.3677 1.3882 C.3 1 UNL1111111111 0.0907 13 C 1.4911 1.1523 0.0752 C.3 1 UNL1111111111 0.0824 14 C -2.0455 -1.9807 0.0766 C.3 1 UNL1111111111 0.0410 15 C -2.1039 -1.1427 -1.2171 C.3 1 UNL1111111111 0.0597 16 C -1.6672 -1.0621 1.2715 C.3 1 UNL1111111111 0.2632 17 C -2.9813 0.1112 -0.9898 C.3 1 UNL1111111111 0.0400 18 C 2.8340 1.3410 -0.6543 C.3 1 UNL1111111111 0.0709 19 C -2.4752 0.9067 0.2203 C.3 1 UNL1111111111 0.0471 20 C 3.5601 -0.0039 -0.8003 C.3 1 UNL1111111111 0.0014 21 C 0.3508 -0.0316 2.0116 C.3 1 UNL1111111111 -0.0392 22 C 3.6262 -0.7607 0.5482 C.3 1 UNL1111111111 0.3114 23 C -3.3979 2.0759 0.5908 C.3 1 UNL1111111111 -0.0241 24 H 2.3013 0.9563 2.1145 H 1 UNL1111111111 0.1431 25 H 0.7414 0.6741 -0.5952 H 1 UNL1111111111 0.1592 26 H -2.9980 -2.5236 0.2597 H 1 UNL1111111111 0.1589 27 H -1.0829 -0.8842 -1.5783 H 1 UNL1111111111 0.1625 28 H -1.7537 -1.5363 2.2685 H 1 UNL1111111111 0.1423 29 H -3.0480 0.7348 -1.9102 H 1 UNL1111111111 0.1734 30 H 3.4757 2.1059 -0.1616 H 1 UNL1111111111 0.1517 31 H -1.4311 1.2778 0.0659 H 1 UNL1111111111 0.1762 32 H 3.1012 -0.6296 -1.5976 H 1 UNL1111111111 0.1556 33 H -0.2080 0.8639 2.3471 H 1 UNL1111111111 0.1553 34 H 0.4849 -0.7468 2.8427 H 1 UNL1111111111 0.1372 35 H 4.3617 -0.3518 1.2699 H 1 UNL1111111111 0.1457 36 H -3.4161 2.2387 1.6848 H 1 UNL1111111111 0.1357 37 H -4.4262 1.9454 0.2079 H 1 UNL1111111111 0.1360 38 H 0.7933 2.9666 -0.2770 H 1 UNL1111111111 0.3435 39 H -0.1881 -2.6398 -0.0205 H 1 UNL1111111111 0.3278 40 H -3.6116 -1.9956 -2.1612 H 1 UNL1111111111 0.3257 41 H -4.4416 -0.6106 0.1379 H 1 UNL1111111111 0.3245 42 H 3.2656 1.9031 -2.4992 H 1 UNL1111111111 0.3364 43 H 5.4249 -0.4701 -1.2685 H 1 UNL1111111111 0.3365 44 H 3.2503 -2.6577 0.1430 H 1 UNL1111111111 0.3452 45 H -3.3667 3.9796 0.0364 H 1 UNL1111111111 0.3179 @BOND 1 1 16 1 2 1 19 1 3 2 12 1 4 2 22 1 5 3 16 1 6 3 21 1 7 4 13 1 8 4 38 1 9 5 14 1 10 5 39 1 11 6 15 1 12 6 40 1 13 7 17 1 14 7 41 1 15 8 18 1 16 8 42 1 17 9 20 1 18 9 43 1 19 10 22 1 20 10 44 1 21 11 23 1 22 11 45 1 23 12 13 1 24 12 21 1 25 12 24 1 26 13 18 1 27 13 25 1 28 14 15 1 29 14 16 1 30 14 26 1 31 15 17 1 32 15 27 1 33 16 28 1 34 17 19 1 35 17 29 1 36 18 20 1 37 18 30 1 38 19 23 1 39 19 31 1 40 20 22 1 41 20 32 1 42 21 33 1 43 21 34 1 44 22 35 1 45 23 36 1 46 23 37 1