@MOLECULE 1,3,6-trigalloyl glucose 69 72 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -2.2361 1.2671 -0.9679 C.3 1 UNL1 0.0479 2 C -0.0145 0.0235 -1.2065 C.3 1 UNL1 0.2855 3 C -1.5543 -0.0701 -1.3020 C.3 1 UNL1 0.0584 4 C -1.5549 2.0779 0.1497 C.3 1 UNL1 0.0554 5 C -0.0161 2.0226 0.0319 C.3 1 UNL1 0.0634 6 C -6.9944 1.6553 -0.4698 C.ar 1 UNL1 -0.2252 7 C -5.7793 -0.2079 0.5384 C.ar 1 UNL1 -0.2264 8 C 3.2567 -3.4772 -0.8376 C.ar 1 UNL1 -0.2252 9 C 1.0869 -3.5709 0.2786 C.ar 1 UNL1 -0.2203 10 C 5.1561 2.8420 1.6336 C.ar 1 UNL1 -0.2591 11 C 4.5419 1.6605 -0.4148 C.ar 1 UNL1 -0.2452 12 C 0.6500 2.5691 1.2991 C.3 1 UNL1 -0.0440 13 H -1.7182 -1.2377 -2.8950 H 1 UNL1 0.3309 14 H -2.8098 3.5610 -0.2307 H 1 UNL1 0.3608 15 H 2.6204 -7.4045 0.2417 H 1 UNL1 0.3254 16 H 8.0101 3.7507 -1.1998 H 1 UNL1 0.3227 17 H -9.7254 -0.5461 1.7009 H 1 UNL1 0.3275 18 H 7.0512 1.5882 -2.3906 H 1 UNL1 0.3347 19 H -10.1323 1.0655 -0.3682 H 1 UNL1 0.3394 20 H 4.9068 -6.1331 -0.1912 H 1 UNL1 0.3389 21 H 0.8315 -6.3154 1.8921 H 1 UNL1 0.3392 22 H -7.8516 -2.4226 1.5376 H 1 UNL1 0.3398 23 H 8.1967 3.7982 1.4410 H 1 UNL1 0.3382 24 C -5.8040 1.0231 -0.1147 C.ar 1 UNL1 -0.0388 25 C 2.0246 -2.9104 -0.5121 C.ar 1 UNL1 -0.0362 26 C -8.2093 -0.1900 0.5405 C.ar 1 UNL1 -0.0479 27 C 2.6004 -5.4684 0.3895 C.ar 1 UNL1 -0.0487 28 C 6.7400 2.6755 -0.2015 C.ar 1 UNL1 -0.0717 29 C 4.2428 2.1282 0.8597 C.ar 1 UNL1 -0.0042 30 C 3.5411 -4.7635 -0.3714 C.ar 1 UNL1 0.2615 31 C 1.3901 -4.8570 0.7361 C.ar 1 UNL1 0.2609 32 C -8.2025 1.0292 -0.1477 C.ar 1 UNL1 0.2643 33 C 6.4172 3.1030 1.0924 C.ar 1 UNL1 0.2782 34 C 5.8110 1.9313 -0.9375 C.ar 1 UNL1 0.2775 35 C -6.9974 -0.8153 0.8578 C.ar 1 UNL1 0.2615 36 O -4.3960 2.8868 -0.6892 O.2 1 UNL1 -0.5232 37 O 2.5324 -0.7387 -1.4283 O.2 1 UNL1 -0.4636 38 O 2.6218 0.9568 2.2110 O.2 1 UNL1 -0.4629 39 O -1.8745 -0.2982 -2.6584 O.3 1 UNL1 -0.5439 40 O -1.8598 3.4447 0.0209 O.3 1 UNL1 -0.5744 41 O 2.9096 -6.7102 0.8876 O.3 1 UNL1 -0.4802 42 O 8.0010 2.8929 -0.7036 O.3 1 UNL1 -0.4813 43 O -9.3983 -0.8228 0.8060 O.3 1 UNL1 -0.4792 44 O 6.0859 1.4656 -2.1761 O.3 1 UNL1 -0.4319 45 O -9.3418 1.6570 -0.5119 O.3 1 UNL1 -0.4313 46 O 4.7397 -5.2935 -0.7022 O.3 1 UNL1 -0.4355 47 O 0.4623 -5.4769 1.4993 O.3 1 UNL1 -0.4381 48 O -6.9457 -2.0084 1.4899 O.3 1 UNL1 -0.4349 49 O 7.2924 3.7921 1.8592 O.3 1 UNL1 -0.4413 50 C -4.5393 1.7077 -0.4625 C.2 1 UNL1 0.6262 51 C 1.7480 -1.5488 -1.0182 C.2 1 UNL1 0.6277 52 C 2.9076 1.8304 1.4395 C.2 1 UNL1 0.6006 53 O -3.5155 0.8263 -0.4867 O.3 1 UNL1 -0.4217 54 O 0.3955 -1.3208 -1.0304 O.3 1 UNL1 -0.4546 55 O 2.0249 2.7655 0.9931 O.3 1 UNL1 -0.4018 56 O 0.3713 0.6618 -0.0075 O.3 1 UNL1 -0.4218 57 H -2.3826 1.8803 -1.8909 H 1 UNL1 0.1793 58 H 0.4795 0.4811 -2.0884 H 1 UNL1 0.1527 59 H -1.9518 -0.8955 -0.6644 H 1 UNL1 0.1679 60 H -1.9031 1.7318 1.1504 H 1 UNL1 0.1500 61 H 0.3473 2.5616 -0.8728 H 1 UNL1 0.1599 62 H -6.9970 2.6173 -0.9874 H 1 UNL1 0.2037 63 H -4.8432 -0.7060 0.7943 H 1 UNL1 0.1990 64 H 3.9959 -2.9315 -1.4285 H 1 UNL1 0.2036 65 H 0.1398 -3.1055 0.5550 H 1 UNL1 0.1987 66 H 4.9134 3.1865 2.6367 H 1 UNL1 0.1900 67 H 3.8234 1.0841 -1.0039 H 1 UNL1 0.2130 68 H 0.2830 3.5886 1.5354 H 1 UNL1 0.1674 69 H 0.5147 1.8974 2.1675 H 1 UNL1 0.1628 @BOND 1 13 39 1 2 39 3 1 3 18 44 1 4 44 34 1 5 58 2 1 6 57 1 1 7 64 8 1 8 37 51 2 9 3 2 1 10 3 1 1 11 3 59 1 12 2 54 1 13 2 56 1 14 16 42 1 15 54 51 1 16 51 25 1 17 67 11 1 18 62 6 1 19 1 53 1 20 1 4 1 21 34 11 ar 22 34 28 ar 23 61 5 1 24 8 25 ar 25 8 30 ar 26 42 28 1 27 46 30 1 28 46 20 1 29 36 50 2 30 25 9 ar 31 45 19 1 32 45 32 1 33 53 50 1 34 6 32 ar 35 6 24 ar 36 50 24 1 37 11 29 ar 38 30 27 ar 39 14 40 1 40 28 33 ar 41 32 26 ar 42 24 7 ar 43 56 5 1 44 40 4 1 45 5 4 1 46 5 12 1 47 4 60 1 48 15 41 1 49 9 65 1 50 9 31 ar 51 27 31 ar 52 27 41 1 53 7 63 1 54 7 35 ar 55 26 43 1 56 26 35 ar 57 31 47 1 58 43 17 1 59 35 48 1 60 29 52 1 61 29 10 ar 62 55 12 1 63 55 52 1 64 33 10 ar 65 33 49 1 66 12 68 1 67 12 69 1 68 52 38 2 69 23 49 1 70 48 22 1 71 47 21 1 72 10 66 1