@MOLECULE astragalin 52 55 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -1.1169 -1.7474 0.0748 O.3 1 UNL1 -0.4272 2 O -0.8074 0.0042 -1.3139 O.3 1 UNL1 -0.3078 3 O -5.0782 -1.9074 -0.7831 O.3 1 UNL1 -0.5620 4 O -4.0138 -3.3350 1.4785 O.3 1 UNL1 -0.5489 5 O -3.6549 0.6205 -1.0324 O.3 1 UNL1 -0.5585 6 O 0.0938 -3.4104 1.9948 O.3 1 UNL1 -0.5371 7 O 2.0752 1.6783 0.1431 O.2 1 UNL1 -0.2442 8 O 1.1979 -1.9177 -1.6260 O.2 1 UNL1 -0.4792 9 O 3.6698 -2.6837 -1.1445 O.3 1 UNL1 -0.4499 10 O 6.5280 0.3403 0.9266 O.3 1 UNL1 -0.4508 11 O -2.7104 5.5932 0.6470 O.3 1 UNL1 -0.4606 12 C -3.9584 -1.4662 -0.0436 C.3 1 UNL1 0.0704 13 C -3.2715 -2.7648 0.4232 C.3 1 UNL1 0.0723 14 C -3.0274 -0.6427 -0.9499 C.3 1 UNL1 0.0312 15 C -1.8923 -2.4467 1.0357 C.3 1 UNL1 0.0402 16 C -1.6508 -0.4874 -0.2767 C.3 1 UNL1 0.2411 17 C -1.0814 -3.7277 1.2851 C.3 1 UNL1 -0.0088 18 C 0.4724 0.2135 -0.8670 C.ar 1 UNL1 -0.0667 19 C 0.8079 1.3946 -0.2973 C.ar 1 UNL1 0.2113 20 C 1.4471 -0.8621 -1.0720 C.ar 1 UNL1 0.5129 21 C 2.7663 -0.5435 -0.5487 C.ar 1 UNL1 -0.4955 22 C 3.0276 0.7035 0.0310 C.ar 1 UNL1 0.3813 23 C -0.0782 2.5178 -0.0339 C.ar 1 UNL1 -0.1473 24 C 3.8347 -1.4751 -0.6095 C.ar 1 UNL1 0.4674 25 C 4.2696 1.0603 0.5440 C.ar 1 UNL1 -0.4805 26 C -0.0439 3.1600 1.2074 C.ar 1 UNL1 -0.0214 27 C -0.9740 2.9344 -1.0308 C.ar 1 UNL1 -0.0419 28 C 5.0998 -1.1670 -0.1036 C.ar 1 UNL1 -0.4231 29 C 5.2874 0.0964 0.4595 C.ar 1 UNL1 0.4324 30 C -0.9211 4.2048 1.4757 C.ar 1 UNL1 -0.3269 31 C -1.8556 3.9734 -0.7833 C.ar 1 UNL1 -0.2615 32 C -1.8173 4.5921 0.4752 C.ar 1 UNL1 0.3278 33 H -4.3259 -0.8590 0.8161 H 1 UNL1 0.1527 34 H -3.2055 -3.4997 -0.4104 H 1 UNL1 0.1530 35 H -2.9397 -1.0784 -1.9704 H 1 UNL1 0.1673 36 H -1.9822 -1.8447 1.9660 H 1 UNL1 0.1510 37 H -1.6428 0.1977 0.5951 H 1 UNL1 0.1308 38 H -0.8211 -4.2408 0.3417 H 1 UNL1 0.1351 39 H -1.6272 -4.4144 1.9622 H 1 UNL1 0.1620 40 H -5.5267 -1.1381 -1.1995 H 1 UNL1 0.3381 41 H -4.9463 -3.4645 1.1902 H 1 UNL1 0.3373 42 H -3.0835 1.2571 -1.5137 H 1 UNL1 0.3318 43 H 0.6861 -2.8675 1.4308 H 1 UNL1 0.3222 44 H 4.4367 2.0353 0.9817 H 1 UNL1 0.1869 45 H 0.6695 2.8357 1.9686 H 1 UNL1 0.1649 46 H -0.9656 2.4364 -2.0048 H 1 UNL1 0.1707 47 H 5.9116 -1.8880 -0.1506 H 1 UNL1 0.2074 48 H -0.9077 4.7050 2.4381 H 1 UNL1 0.1667 49 H -2.5644 4.3195 -1.5325 H 1 UNL1 0.1831 50 H 2.7146 -2.7920 -1.5067 H 1 UNL1 0.3837 51 H 6.6206 1.2471 1.3160 H 1 UNL1 0.3344 52 H -2.6629 5.9984 1.5484 H 1 UNL1 0.3323 @BOND 1 46 27 1 2 35 14 1 3 8 20 2 4 49 31 1 5 42 5 1 6 50 9 1 7 2 18 1 8 2 16 1 9 40 3 1 10 9 24 1 11 20 18 ar 12 20 21 ar 13 5 14 1 14 27 31 ar 15 27 23 ar 16 14 16 1 17 14 12 1 18 18 19 ar 19 31 32 ar 20 3 12 1 21 24 21 ar 22 24 28 ar 23 21 22 ar 24 34 13 1 25 19 23 1 26 19 7 ar 27 16 1 1 28 16 37 1 29 47 28 1 30 28 29 ar 31 12 13 1 32 12 33 1 33 23 26 ar 34 22 7 ar 35 22 25 ar 36 1 15 1 37 38 17 1 38 13 15 1 39 13 4 1 40 29 25 ar 41 29 10 1 42 32 11 1 43 32 30 ar 44 25 44 1 45 11 52 1 46 10 51 1 47 15 17 1 48 15 36 1 49 41 4 1 50 26 30 ar 51 26 45 1 52 17 39 1 53 17 6 1 54 43 6 1 55 30 48 1