NMPC 168-2,4,6-Tri-O-galloyl-D-glucose (194754)
  -OEChem-10102317033D

 69 71  0     1  0  0  0  0  0999 V2000
   -0.4308    2.0090   -0.2758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9925    3.1378    1.8795 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0321    5.5483    0.4015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1769    1.3283    0.3216 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2417    2.7119    0.2538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4766    2.4500    1.0541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4758    2.1172   -2.5748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2047    0.6000   -1.6052 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1007    3.0466   -1.0620 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8707   -2.6574   -3.7752 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8497   -2.4899    1.0109 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2405   -3.9115   -1.3337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8299   -4.3675   -1.2344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1514   -2.6675    3.2312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7717   -4.7965    1.5010 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9926   -1.7513   -0.7293 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5939   -0.9096    3.3295 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2322   -2.5478    1.8120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8224    3.3835   -0.1939 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1874    3.4995    0.5068 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3305    4.1466    0.4749 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3445    2.6826   -0.0838 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6835    3.9428   -0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7138    3.1353    0.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2960    1.5096   -1.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1102    0.0824   -1.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6544    0.3859   -0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4581    2.3862   -0.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4204   -0.9786    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2945   -0.5459   -0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3049   -0.6307   -2.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9264    1.0876    0.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6839   -1.9722   -2.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6734   -1.8874   -0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3928   -1.1908    1.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2307   -2.0486   -0.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8681   -2.6006   -1.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5405    0.6893    1.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7504    0.2645   -0.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0135   -3.3310   -0.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1756   -2.4732    1.8829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9860   -3.5433    1.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1884   -0.9567    0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9784   -0.5319    2.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8023   -1.3549    1.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9687    3.8222   -1.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4713    4.5595    0.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4068    3.8640    1.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3274    2.7876   -1.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3662    4.7583    0.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5817    3.9409   -1.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8373    3.2708    2.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0030    4.1535    0.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7082    6.0189    0.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1492   -0.0172    0.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1620   -0.1467   -3.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5508   -0.3678    2.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2474   -1.8844   -1.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9068    1.3254    2.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0490    0.5711   -1.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6982   -2.0631   -4.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6727   -1.8451    1.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3188   -4.1745   -0.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8741   -4.0319   -2.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2987   -1.8161    3.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7845   -4.7507    2.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1540   -1.3153   -1.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0230   -0.2195    3.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8653   -2.6547    2.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 25  1  0  0  0  0
  2 20  1  0  0  0  0
  2 52  1  0  0  0  0
  3 21  1  0  0  0  0
  3 54  1  0  0  0  0
  4 22  1  0  0  0  0
  4 27  1  0  0  0  0
  5 23  1  0  0  0  0
  5 28  1  0  0  0  0
  6 24  2  0  0  0  0
  7 25  2  0  0  0  0
  8 27  2  0  0  0  0
  9 28  2  0  0  0  0
 10 33  1  0  0  0  0
 10 61  1  0  0  0  0
 11 34  1  0  0  0  0
 11 62  1  0  0  0  0
 12 37  1  0  0  0  0
 12 63  1  0  0  0  0
 13 40  1  0  0  0  0
 13 64  1  0  0  0  0
 14 41  1  0  0  0  0
 14 65  1  0  0  0  0
 15 42  1  0  0  0  0
 15 66  1  0  0  0  0
 16 43  1  0  0  0  0
 16 67  1  0  0  0  0
 17 44  1  0  0  0  0
 17 68  1  0  0  0  0
 18 45  1  0  0  0  0
 18 69  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 46  1  0  0  0  0
 20 22  1  0  0  0  0
 20 47  1  0  0  0  0
 21 23  1  0  0  0  0
 21 48  1  0  0  0  0
 22 24  1  0  0  0  0
 22 49  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 53  1  0  0  0  0
 25 26  1  0  0  0  0
 26 30  2  0  0  0  0
 26 31  1  0  0  0  0
 27 29  1  0  0  0  0
 28 32  1  0  0  0  0
 29 35  2  0  0  0  0
 29 36  1  0  0  0  0
 30 34  1  0  0  0  0
 30 55  1  0  0  0  0
 31 33  2  0  0  0  0
 31 56  1  0  0  0  0
 32 38  2  0  0  0  0
 32 39  1  0  0  0  0
 33 37  1  0  0  0  0
 34 37  2  0  0  0  0
 35 41  1  0  0  0  0
 35 57  1  0  0  0  0
 36 40  2  0  0  0  0
 36 58  1  0  0  0  0
 38 44  1  0  0  0  0
 38 59  1  0  0  0  0
 39 43  2  0  0  0  0
 39 60  1  0  0  0  0
 40 42  1  0  0  0  0
 41 42  2  0  0  0  0
 43 45  1  0  0  0  0
 44 45  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
194754

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
29
50
2
23
18
16
47
60
25
38
6
27
55
43
39
33
44
24
46
26
15
30
20
42
34
31
32
40
48
37
59
58
19
17
9
7
36
35
10
5
22
45
52
56
8
3
41
4
54
21
28
11
57
13
51
12
53
49
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
63
1 -0.43
10 -0.53
11 -0.53
12 -0.53
13 -0.53
14 -0.53
15 -0.53
16 -0.53
17 -0.53
18 -0.53
19 0.28
2 -0.68
20 0.28
21 0.28
22 0.34
23 0.28
24 0.45
25 0.63
26 0.09
27 0.63
28 0.63
29 0.09
3 -0.68
30 -0.15
31 -0.15
32 0.09
33 0.08
34 0.08
35 -0.15
36 -0.15
37 0.08
38 -0.15
39 -0.15
4 -0.43
40 0.08
41 0.08
42 0.08
43 0.08
44 0.08
45 0.08
5 -0.43
52 0.4
53 0.06
54 0.4
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.57
60 0.15
61 0.45
62 0.45
63 0.45
64 0.45
65 0.45
66 0.45
67 0.45
68 0.45
69 0.45
7 -0.57
8 -0.57
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
20
1 10 donor
1 11 donor
1 12 donor
1 13 donor
1 14 donor
1 15 donor
1 16 donor
1 17 donor
1 18 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
6 26 30 31 33 34 37 rings
6 29 35 36 40 41 42 rings
6 32 38 39 43 44 45 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
45

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1001

> <PUBCHEM_CONFORMER_ID>
0002F8C200000001

> <PUBCHEM_MMFF94_ENERGY>
117.5437

> <PUBCHEM_FEATURE_SELFOVERLAP>
101.544

> <PUBCHEM_SHAPE_FINGERPRINT>
10305334 12 17112386945919780970
11513181 2 18198911494635568262
12422481 6 18200613482590215923
12633257 1 18262512585424688528
13947930 73 17970376809271144529
16112460 7 17696767562219577841
19319366 153 17541383874866379020
20764821 26 18268729258522578005
21033648 29 17559933486487889938
42626532 9 17834993817330208798
463206 1 18408322168232575232

> <PUBCHEM_SHAPE_MULTIPOLES>
820.43
10.16
6.93
2.62
6.55
2.65
-0.29
-2.15
4.42
-4.37
0.68
0.52
-2.36
-0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
1776.278

> <PUBCHEM_SHAPE_VOLUME>
444

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
