@MOLECULE (2s)-phenyl{[6-o-(beta-d-xylopyranosyl)-beta-d-glucopyranosyl]oxy}acetonitrile 55 57 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.3223 0.4957 -1.0347 O.3 1 UNL1111 -0.4936 2 O 0.9646 2.3186 -0.7563 O.3 1 UNL1111 -0.4958 3 O 2.4327 0.7493 -1.6412 O.3 1 UNL1111 -0.4352 4 O -1.4352 3.9655 -0.0003 O.3 1 UNL1111 -0.5544 5 O -2.1012 -1.2409 0.1242 O.3 1 UNL1111 -0.3761 6 O -3.0098 2.6280 2.0159 O.3 1 UNL1111 -0.5584 7 O -4.5459 0.5355 0.4441 O.3 1 UNL1111 -0.5504 8 O 4.3486 2.1803 0.2218 O.3 1 UNL1111 -0.5401 9 O 1.3093 0.8691 1.7095 O.3 1 UNL1111 -0.5384 10 O 4.2208 -0.5202 0.1081 O.3 1 UNL1111 -0.5651 11 N -3.3656 -4.0575 -1.1155 N.1 1 UNL1111 -0.2189 12 C -1.3002 1.8957 -1.2255 C.3 1 UNL1111 0.0716 13 C -1.4811 2.5632 0.1504 C.3 1 UNL1111 0.0503 14 C -2.8943 2.2521 0.6585 C.3 1 UNL1111 0.0718 15 C -3.1640 0.7372 0.6657 C.3 1 UNL1111 0.0630 16 C -2.5191 -0.0468 -0.5002 C.3 1 UNL1111 0.2964 17 C 0.0729 2.1797 -1.8483 C.3 1 UNL1111 -0.0448 18 C 2.3140 1.9920 -1.0129 C.3 1 UNL1111 0.2801 19 C 2.9621 2.0640 0.3941 C.3 1 UNL1111 0.0423 20 C 2.6262 0.8194 1.2377 C.3 1 UNL1111 0.0721 21 C 2.8306 -0.4606 0.3946 C.3 1 UNL1111 0.0503 22 C 2.0048 -0.3717 -0.8863 C.3 1 UNL1111 -0.1042 23 C -1.5432 -2.2117 -0.7549 C.3 1 UNL1111 0.1275 24 C -0.3370 -2.7915 -0.0582 C.ar 1 UNL1111 -0.0590 25 C -2.5615 -3.2441 -0.9566 C.1 1 UNL1111 0.0654 26 C -0.1600 -2.6173 1.3128 C.ar 1 UNL1111 -0.1096 27 C 0.6035 -3.4988 -0.8093 C.ar 1 UNL1111 -0.1689 28 C 0.9707 -3.1458 1.9346 C.ar 1 UNL1111 -0.1468 29 C 1.7282 -4.0280 -0.1825 C.ar 1 UNL1111 -0.1446 30 C 1.9136 -3.8498 1.1887 C.ar 1 UNL1111 -0.1397 31 H -2.1131 2.1825 -1.9312 H 1 UNL1111 0.1418 32 H -0.7073 2.2401 0.8854 H 1 UNL1111 0.1601 33 H -3.6700 2.8068 0.0797 H 1 UNL1111 0.1568 34 H -2.8723 0.2940 1.6521 H 1 UNL1111 0.1752 35 H -3.2169 -0.2398 -1.3430 H 1 UNL1111 0.1466 36 H 0.0782 3.1368 -2.4010 H 1 UNL1111 0.1348 37 H 0.3808 1.3570 -2.5233 H 1 UNL1111 0.1611 38 H 2.7645 2.6829 -1.7569 H 1 UNL1111 0.1488 39 H 2.6647 3.0037 0.9144 H 1 UNL1111 0.1694 40 H 3.2373 0.7908 2.1708 H 1 UNL1111 0.1736 41 H 2.6052 -1.3783 0.9840 H 1 UNL1111 0.1655 42 H 0.9161 -0.3076 -0.6847 H 1 UNL1111 0.1676 43 H 2.1895 -1.2153 -1.5775 H 1 UNL1111 0.1537 44 H -0.4999 4.2472 -0.1211 H 1 UNL1111 0.3368 45 H -2.6984 3.5539 2.1315 H 1 UNL1111 0.3390 46 H -5.0598 0.8316 1.2280 H 1 UNL1111 0.3380 47 H -1.2506 -1.7478 -1.7364 H 1 UNL1111 0.1730 48 H 4.7445 1.2771 0.1212 H 1 UNL1111 0.3451 49 H 0.6678 0.9862 0.9658 H 1 UNL1111 0.3339 50 H 4.3756 -0.5607 -0.8613 H 1 UNL1111 0.3341 51 H -0.8977 -2.0649 1.8994 H 1 UNL1111 0.1764 52 H 0.4577 -3.6470 -1.8777 H 1 UNL1111 0.1543 53 H 1.1133 -3.0055 3.0057 H 1 UNL1111 0.1594 54 H 2.4633 -4.5839 -0.7619 H 1 UNL1111 0.1541 55 H 2.7958 -4.2632 1.6754 H 1 UNL1111 0.1542 @BOND 1 1 12 1 2 1 16 1 3 2 17 1 4 2 18 1 5 3 18 1 6 3 22 1 7 4 13 1 8 4 44 1 9 5 16 1 10 5 23 1 11 6 14 1 12 6 45 1 13 7 15 1 14 7 46 1 15 8 19 1 16 8 48 1 17 9 20 1 18 9 49 1 19 10 21 1 20 10 50 1 21 11 25 3 22 12 13 1 23 12 17 1 24 12 31 1 25 13 14 1 26 13 32 1 27 14 15 1 28 14 33 1 29 15 16 1 30 15 34 1 31 16 35 1 32 17 36 1 33 17 37 1 34 18 19 1 35 18 38 1 36 19 20 1 37 19 39 1 38 20 21 1 39 20 40 1 40 21 22 1 41 21 41 1 42 22 42 1 43 22 43 1 44 23 24 1 45 23 25 1 46 23 47 1 47 24 26 ar 48 24 27 ar 49 26 28 ar 50 26 51 1 51 27 29 ar 52 27 52 1 53 28 30 ar 54 28 53 1 55 29 30 ar 56 29 54 1 57 30 55 1