@MOLECULE delphinidin-3-o-(2''-o-beta-xylopyranosyl-beta-glucopyranoside) 71 75 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.5334 -1.1512 2.0901 O.3 1 UNL1111 -0.4633 2 O 0.3259 -2.2164 0.1485 O.3 1 UNL1111 -0.4661 3 O -3.5715 0.5225 0.9701 O.3 1 UNL1111 -0.4595 4 O 0.0680 -0.1898 1.1245 O.3 1 UNL1111 -0.3977 5 O -3.7022 -2.7439 -0.0937 O.3 1 UNL1111 -0.5647 6 O -1.8954 -4.9338 -0.5882 O.3 1 UNL1111 -0.5518 7 O -2.4106 1.1266 4.2944 O.3 1 UNL1111 -0.5588 8 O -0.7698 3.0798 2.7400 O.3 1 UNL1111 -0.5629 9 O -2.1226 3.8033 0.4117 O.3 1 UNL1111 -0.5768 10 O 2.1835 -4.1082 -0.6738 O.3 1 UNL1111 -0.5366 11 O 2.5148 1.0858 -1.2155 O.2 1 UNL1111 -0.1918 12 O 5.1243 -0.7344 2.4459 O.3 1 UNL1111 -0.4415 13 O 7.2214 1.3946 -1.1002 O.3 1 UNL1111 -0.4527 14 O -2.3724 -1.0331 -3.1798 O.3 1 UNL1111 -0.4472 15 O -1.8964 3.6832 -2.6534 O.3 1 UNL1111 -0.5007 16 O -3.3087 1.5281 -3.6393 O.3 1 UNL1111 -0.4688 17 C -1.8734 -1.4758 0.8833 C.3 1 UNL1111 0.0003 18 C -2.4348 -2.8611 0.5192 C.3 1 UNL1111 0.0698 19 C -1.5503 -3.5672 -0.5267 C.3 1 UNL1111 0.0648 20 C -0.0813 -3.5593 -0.0642 C.3 1 UNL1111 0.0503 21 C -0.3593 -1.5433 1.1798 C.3 1 UNL1111 0.2983 22 C -3.0865 0.1420 2.2273 C.3 1 UNL1111 0.2998 23 C -2.0376 1.0315 2.9319 C.3 1 UNL1111 0.0038 24 C -2.0154 2.4829 2.4451 C.3 1 UNL1111 0.0756 25 C -2.0915 2.4794 0.9116 C.3 1 UNL1111 0.0821 26 C 0.8669 -4.0442 -1.1712 C.3 1 UNL1111 -0.0101 27 C -3.4243 1.8468 0.5069 C.3 1 UNL1111 -0.0452 28 C 1.3110 0.0180 0.5811 C.ar 1 UNL1111 0.2002 29 C 1.3474 0.6306 -0.6676 C.ar 1 UNL1111 0.0400 30 C 2.4652 -0.2555 1.3002 C.ar 1 UNL1111 -0.2208 31 C 3.6969 0.1459 0.7024 C.ar 1 UNL1111 -0.2800 32 C 0.2005 0.8962 -1.5199 C.ar 1 UNL1111 0.0489 33 C 3.6718 0.8193 -0.5336 C.ar 1 UNL1111 0.3106 34 C 4.9692 -0.0867 1.2719 C.ar 1 UNL1111 0.3731 35 C 4.8217 1.2676 -1.1824 C.ar 1 UNL1111 -0.4445 36 C -0.2014 2.2127 -1.7550 C.ar 1 UNL1111 -0.2578 37 C -0.5269 -0.1853 -2.0223 C.ar 1 UNL1111 -0.2382 38 C 6.1487 0.3283 0.6601 C.ar 1 UNL1111 -0.3799 39 C 6.0460 1.0069 -0.5594 C.ar 1 UNL1111 0.3899 40 C -1.6945 0.0544 -2.7460 C.ar 1 UNL1111 0.2349 41 C -1.3911 2.4324 -2.4461 C.ar 1 UNL1111 0.2015 42 C -2.1417 1.3682 -2.9575 C.ar 1 UNL1111 0.0464 43 H -2.0710 -0.7347 0.0700 H 1 UNL1111 0.1899 44 H -2.5843 -3.4928 1.4260 H 1 UNL1111 0.1543 45 H -1.6901 -3.1140 -1.5361 H 1 UNL1111 0.1639 46 H 0.0618 -4.1447 0.8700 H 1 UNL1111 0.1511 47 H -0.0855 -1.9567 2.1686 H 1 UNL1111 0.1305 48 H -3.9861 -0.0491 2.8638 H 1 UNL1111 0.1578 49 H -1.0174 0.5801 2.8633 H 1 UNL1111 0.1757 50 H -2.8158 3.0949 2.9188 H 1 UNL1111 0.1531 51 H -1.2059 1.9647 0.4661 H 1 UNL1111 0.1708 52 H 0.6335 -5.0891 -1.4587 H 1 UNL1111 0.1648 53 H 0.8414 -3.3877 -2.0595 H 1 UNL1111 0.1322 54 H -3.5122 1.7262 -0.5930 H 1 UNL1111 0.1656 55 H -4.2871 2.4308 0.8798 H 1 UNL1111 0.1444 56 H -4.1285 -1.8956 0.1616 H 1 UNL1111 0.3427 57 H -2.8638 -5.0206 -0.7469 H 1 UNL1111 0.3405 58 H -2.2647 0.2736 4.7542 H 1 UNL1111 0.3288 59 H -0.5994 3.0507 3.7063 H 1 UNL1111 0.3377 60 H -1.4657 4.3457 0.9095 H 1 UNL1111 0.3494 61 H 2.4684 -3.2168 -0.3749 H 1 UNL1111 0.3241 62 H 2.4276 -0.7351 2.2658 H 1 UNL1111 0.1561 63 H 4.7538 1.7881 -2.1296 H 1 UNL1111 0.1885 64 H 0.3880 3.0489 -1.3860 H 1 UNL1111 0.1820 65 H -0.1945 -1.2101 -1.8484 H 1 UNL1111 0.1970 66 H 7.1177 0.1336 1.1123 H 1 UNL1111 0.2035 67 H 4.2532 -0.9833 2.8551 H 1 UNL1111 0.3313 68 H 7.1040 1.8652 -1.9642 H 1 UNL1111 0.3330 69 H -3.2029 -0.7691 -3.6624 H 1 UNL1111 0.3459 70 H -1.8645 4.1924 -1.7944 H 1 UNL1111 0.3596 71 H -3.5311 2.4983 -3.6979 H 1 UNL1111 0.3527 @BOND 1 1 17 1 2 1 22 1 3 2 20 1 4 2 21 1 5 3 22 1 6 3 27 1 7 4 21 1 8 4 28 1 9 5 18 1 10 5 56 1 11 6 19 1 12 6 57 1 13 7 23 1 14 7 58 1 15 8 24 1 16 8 59 1 17 9 25 1 18 9 60 1 19 10 26 1 20 10 61 1 21 11 29 ar 22 11 33 ar 23 12 34 1 24 12 67 1 25 13 39 1 26 13 68 1 27 14 40 1 28 14 69 1 29 15 41 1 30 15 70 1 31 16 42 1 32 16 71 1 33 17 18 1 34 17 21 1 35 17 43 1 36 18 19 1 37 18 44 1 38 19 20 1 39 19 45 1 40 20 26 1 41 20 46 1 42 21 47 1 43 22 23 1 44 22 48 1 45 23 24 1 46 23 49 1 47 24 25 1 48 24 50 1 49 25 27 1 50 25 51 1 51 26 52 1 52 26 53 1 53 27 54 1 54 27 55 1 55 28 29 ar 56 28 30 ar 57 29 32 1 58 30 31 ar 59 30 62 1 60 31 33 ar 61 31 34 ar 62 32 36 ar 63 32 37 ar 64 33 35 ar 65 34 38 ar 66 35 39 ar 67 35 63 1 68 36 41 ar 69 36 64 1 70 37 40 ar 71 37 65 1 72 38 39 ar 73 38 66 1 74 40 42 ar 75 41 42 ar