@MOLECULE cyanidin-3-o-(2''-o-beta-xylopyranosyl-beta-glucopyranoside) 70 74 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.0010 -1.0709 0.6747 O.3 1 UNL1111 -0.4040 2 O 0.2392 -0.9014 -0.9251 O.3 1 UNL1111 -0.4307 3 O -4.1627 -1.8603 0.9301 O.3 1 UNL1111 -0.4248 4 O 0.6666 -1.0823 1.2886 O.3 1 UNL1111 -0.3374 5 O -0.9740 -4.0206 -1.1362 O.3 1 UNL1111 -0.5733 6 O -2.0387 -2.5765 -3.2150 O.3 1 UNL1111 -0.5416 7 O -4.3425 0.1694 2.9825 O.3 1 UNL1111 -0.5543 8 O -4.4247 2.2806 1.1512 O.3 1 UNL1111 -0.5853 9 O -6.2535 0.2414 1.0708 O.3 1 UNL1111 -0.5622 10 O 1.3366 0.0095 -3.3149 O.3 1 UNL1111 -0.5500 11 O 3.1478 1.3753 0.2024 O.2 1 UNL1111 -0.2134 12 O 5.5176 -2.4821 1.6789 O.3 1 UNL1111 -0.4514 13 O 7.7779 1.4092 -0.0056 O.3 1 UNL1111 -0.4536 14 O -0.6081 3.5663 -2.5507 O.3 1 UNL1111 -0.4318 15 O -2.5276 3.8490 -0.7380 O.3 1 UNL1111 -0.4391 16 C -1.2513 -2.2452 0.4561 C.3 1 UNL1111 0.0155 17 C -1.7953 -2.9081 -0.8321 C.3 1 UNL1111 0.0482 18 C -1.6306 -1.9475 -2.0303 C.3 1 UNL1111 0.0896 19 C -0.1653 -1.4841 -2.1545 C.3 1 UNL1111 0.0188 20 C 0.2002 -1.8059 0.1615 C.3 1 UNL1111 0.2903 21 C -3.0989 -1.2020 1.5507 C.3 1 UNL1111 0.2788 22 C -3.4061 0.2650 1.9246 C.3 1 UNL1111 0.0445 23 C -4.0104 1.0028 0.7181 C.3 1 UNL1111 0.0529 24 C -5.2009 0.2155 0.1402 C.3 1 UNL1111 0.0628 25 C -0.0248 -0.3200 -3.1456 C.3 1 UNL1111 -0.0172 26 C -4.7712 -1.2204 -0.1749 C.3 1 UNL1111 -0.0876 27 C 1.9047 -0.5236 1.0227 C.ar 1 UNL1111 0.1432 28 C 1.9533 0.7742 0.5206 C.ar 1 UNL1111 0.0599 29 C 3.0533 -1.2576 1.2773 C.ar 1 UNL1111 -0.1937 30 C 4.2968 -0.6233 0.9839 C.ar 1 UNL1111 -0.2218 31 C 0.8404 1.6512 0.2290 C.ar 1 UNL1111 0.0045 32 C 4.2961 0.6800 0.4467 C.ar 1 UNL1111 0.3002 33 C 5.5544 -1.2297 1.1743 C.ar 1 UNL1111 0.3796 34 C 5.4617 1.3666 0.1124 C.ar 1 UNL1111 -0.3788 35 C 0.7385 2.2635 -1.0291 C.ar 1 UNL1111 -0.2344 36 C -0.1423 1.8539 1.2007 C.ar 1 UNL1111 -0.1086 37 C 6.7524 -0.5889 0.8583 C.ar 1 UNL1111 -0.5024 38 C 6.6734 0.7069 0.3309 C.ar 1 UNL1111 0.3941 39 C -0.4011 2.9963 -1.3348 C.ar 1 UNL1111 0.1780 40 C -1.2594 2.6345 0.9095 C.ar 1 UNL1111 -0.2675 41 C -1.4176 3.1652 -0.3685 C.ar 1 UNL1111 0.2074 42 H -1.2874 -2.9269 1.3294 H 1 UNL1111 0.1416 43 H -2.8509 -3.2315 -0.7149 H 1 UNL1111 0.1494 44 H -2.3217 -1.0768 -1.9364 H 1 UNL1111 0.1642 45 H 0.5146 -2.3253 -2.4110 H 1 UNL1111 0.1481 46 H 0.8697 -2.6730 -0.0384 H 1 UNL1111 0.1332 47 H -2.8939 -1.8511 2.4295 H 1 UNL1111 0.1522 48 H -2.4890 0.7735 2.3031 H 1 UNL1111 0.1622 49 H -3.2279 1.2053 -0.0538 H 1 UNL1111 0.1753 50 H -5.6393 0.7190 -0.7525 H 1 UNL1111 0.1600 51 H -0.5662 0.5803 -2.7949 H 1 UNL1111 0.1396 52 H -0.3658 -0.6045 -4.1584 H 1 UNL1111 0.1566 53 H -5.6508 -1.8714 -0.3564 H 1 UNL1111 0.1634 54 H -4.0906 -1.2605 -1.0443 H 1 UNL1111 0.1397 55 H -1.2767 -4.8212 -0.6655 H 1 UNL1111 0.3293 56 H -1.5803 -3.4420 -3.3169 H 1 UNL1111 0.3325 57 H -4.5522 1.0725 3.3132 H 1 UNL1111 0.3342 58 H -5.3886 2.2721 1.3654 H 1 UNL1111 0.3499 59 H -5.9594 -0.1954 1.9125 H 1 UNL1111 0.3521 60 H 1.7652 0.1116 -2.4346 H 1 UNL1111 0.3296 61 H 3.0268 -2.2644 1.6730 H 1 UNL1111 0.1805 62 H 5.4342 2.3722 -0.2981 H 1 UNL1111 0.2048 63 H 1.5347 2.1439 -1.7617 H 1 UNL1111 0.1720 64 H -0.0349 1.3905 2.1811 H 1 UNL1111 0.1644 65 H 7.7057 -1.0717 1.0125 H 1 UNL1111 0.1718 66 H -2.0129 2.8292 1.6709 H 1 UNL1111 0.1710 67 H 6.4206 -2.8738 1.7849 H 1 UNL1111 0.3308 68 H 8.6133 0.9045 0.1560 H 1 UNL1111 0.3300 69 H 0.1282 3.3389 -3.1753 H 1 UNL1111 0.3201 70 H -3.2673 3.6870 -0.0862 H 1 UNL1111 0.3380 @BOND 1 1 16 1 2 1 21 1 3 2 19 1 4 2 20 1 5 3 21 1 6 3 26 1 7 4 20 1 8 4 27 1 9 5 17 1 10 5 55 1 11 6 18 1 12 6 56 1 13 7 22 1 14 7 57 1 15 8 23 1 16 8 58 1 17 9 24 1 18 9 59 1 19 10 25 1 20 10 60 1 21 11 28 ar 22 11 32 ar 23 12 33 1 24 12 67 1 25 13 38 1 26 13 68 1 27 14 39 1 28 14 69 1 29 15 41 1 30 15 70 1 31 16 17 1 32 16 20 1 33 16 42 1 34 17 18 1 35 17 43 1 36 18 19 1 37 18 44 1 38 19 25 1 39 19 45 1 40 20 46 1 41 21 22 1 42 21 47 1 43 22 23 1 44 22 48 1 45 23 24 1 46 23 49 1 47 24 26 1 48 24 50 1 49 25 51 1 50 25 52 1 51 26 53 1 52 26 54 1 53 27 28 ar 54 27 29 ar 55 28 31 1 56 29 30 ar 57 29 61 1 58 30 32 ar 59 30 33 ar 60 31 35 ar 61 31 36 ar 62 32 34 ar 63 33 37 ar 64 34 38 ar 65 34 62 1 66 35 39 ar 67 35 63 1 68 36 40 ar 69 36 64 1 70 37 38 ar 71 37 65 1 72 39 41 ar 73 40 41 ar 74 40 66 1