@MOLECULE 2,4-dibromo-6-[3-(3-bromo-4-hydroxyphenyl)propanoyl]-3,5-dihydroxyphenyl beta-d-glucopyranoside 55 57 0 0 0 SMALL GASTEIGER @ATOM 1 BR 3.4270 -1.4757 2.3847 Br 1 UNL1111111111 0.0085 2 BR 5.1742 3.0147 -0.6236 Br 1 UNL1111111111 0.0252 3 BR -6.7276 0.3322 0.3990 Br 1 UNL1111111111 -0.0211 4 O 0.1909 -1.9971 -1.0979 O.3 1 UNL1111111111 -0.4617 5 O 0.9174 -1.0204 0.7916 O.3 1 UNL1111111111 -0.3430 6 O -0.8637 -5.4449 0.8177 O.3 1 UNL1111111111 -0.5409 7 O -0.3173 -5.4133 -2.0729 O.3 1 UNL1111111111 -0.5434 8 O -1.1808 -2.7638 1.2049 O.3 1 UNL1111111111 -0.5275 9 O 0.0871 -1.8513 -4.0164 O.3 1 UNL1111111111 -0.5439 10 O 2.2450 2.6482 -1.8179 O.3 1 UNL1111111111 -0.4131 11 O 0.1996 0.6730 -2.4567 O.2 1 UNL1111111111 -0.4538 12 O 5.3070 0.8736 1.3258 O.3 1 UNL1111111111 -0.4134 13 O -6.5162 2.9354 1.8102 O.3 1 UNL1111111111 -0.4401 14 C -0.0047 -4.5536 0.1545 C.3 1 UNL1111111111 0.0414 15 C -0.5811 -4.2939 -1.2544 C.3 1 UNL1111111111 0.0420 16 C 0.1183 -3.2344 0.9493 C.3 1 UNL1111111111 0.0369 17 C 0.1267 -3.1225 -1.9684 C.3 1 UNL1111111111 0.0467 18 C 0.9301 -2.2502 0.0838 C.3 1 UNL1111111111 0.2549 19 C -0.7101 -2.6198 -3.1559 C.3 1 UNL1111111111 -0.0094 20 C 1.8984 -0.1451 0.3942 C.ar 1 UNL1111111111 0.3524 21 C 1.6168 0.8092 -0.5736 C.ar 1 UNL1111111111 -0.3621 22 C 3.1273 -0.1744 1.0639 C.ar 1 UNL1111111111 -0.3354 23 C 0.3102 0.8945 -1.2791 C.2 1 UNL1111111111 0.5559 24 C 2.6125 1.7547 -0.8896 C.ar 1 UNL1111111111 0.3969 25 C -0.8523 1.3456 -0.4380 C.3 1 UNL1111111111 -0.3607 26 C 4.0983 0.7825 0.7513 C.ar 1 UNL1111111111 0.3808 27 C -1.9394 1.9733 -1.3202 C.3 1 UNL1111111111 -0.2568 28 C 3.8455 1.7463 -0.2353 C.ar 1 UNL1111111111 -0.3252 29 C -3.1566 2.2539 -0.4981 C.ar 1 UNL1111111111 -0.0438 30 C -4.2039 1.3275 -0.4629 C.ar 1 UNL1111111111 -0.1133 31 C -3.2410 3.4321 0.2487 C.ar 1 UNL1111111111 -0.0963 32 C -5.3149 1.5799 0.3284 C.ar 1 UNL1111111111 -0.1181 33 C -4.3619 3.7012 1.0284 C.ar 1 UNL1111111111 -0.2893 34 C -5.3945 2.7614 1.0700 C.ar 1 UNL1111111111 0.2616 35 H 0.9588 -5.1103 0.1033 H 1 UNL1111111111 0.1625 36 H -1.6823 -4.1457 -1.2019 H 1 UNL1111111111 0.1399 37 H 0.5504 -3.3863 1.9629 H 1 UNL1111111111 0.1750 38 H 1.1512 -3.4016 -2.3007 H 1 UNL1111111111 0.1602 39 H 1.9582 -2.5842 -0.1597 H 1 UNL1111111111 0.1372 40 H -1.0328 -3.4760 -3.7853 H 1 UNL1111111111 0.1623 41 H -1.5850 -2.0324 -2.8248 H 1 UNL1111111111 0.1283 42 H -1.6221 -4.9525 1.2175 H 1 UNL1111111111 0.3397 43 H -0.6573 -6.2267 -1.6356 H 1 UNL1111111111 0.3352 44 H -1.4743 -2.1531 0.4877 H 1 UNL1111111111 0.3360 45 H 0.3558 -1.0075 -3.5772 H 1 UNL1111111111 0.3461 46 H -1.2479 0.4643 0.1162 H 1 UNL1111111111 0.1830 47 H -0.5280 2.0606 0.3437 H 1 UNL1111111111 0.1712 48 H -1.5531 2.8979 -1.8002 H 1 UNL1111111111 0.1591 49 H -2.1720 1.3011 -2.1756 H 1 UNL1111111111 0.1694 50 H 2.9649 3.2836 -2.0839 H 1 UNL1111111111 0.3446 51 H -4.1392 0.4115 -1.0535 H 1 UNL1111111111 0.1707 52 H -2.4205 4.1497 0.2196 H 1 UNL1111111111 0.1572 53 H 5.4742 0.1931 2.0331 H 1 UNL1111111111 0.3418 54 H -4.4320 4.6243 1.5947 H 1 UNL1111111111 0.1634 55 H -6.5021 3.7955 2.3024 H 1 UNL1111111111 0.3262 @BOND 1 1 22 1 2 2 28 1 3 3 32 1 4 4 17 1 5 4 18 1 6 5 18 1 7 5 20 1 8 6 14 1 9 6 42 1 10 7 15 1 11 7 43 1 12 8 16 1 13 8 44 1 14 9 19 1 15 9 45 1 16 10 24 1 17 10 50 1 18 11 23 2 19 12 26 1 20 12 53 1 21 13 34 1 22 13 55 1 23 14 15 1 24 14 16 1 25 14 35 1 26 15 17 1 27 15 36 1 28 16 18 1 29 16 37 1 30 17 19 1 31 17 38 1 32 18 39 1 33 19 40 1 34 19 41 1 35 20 21 ar 36 20 22 ar 37 21 23 1 38 21 24 ar 39 22 26 ar 40 23 25 1 41 24 28 ar 42 25 27 1 43 25 46 1 44 25 47 1 45 26 28 ar 46 27 29 1 47 27 48 1 48 27 49 1 49 29 30 ar 50 29 31 ar 51 30 32 ar 52 30 51 1 53 31 33 ar 54 31 52 1 55 32 34 ar 56 33 34 ar 57 33 54 1