NMPC 1263-methyl-3,4,5-trihydroxybenzoate (Methyl gallate) (7428)
  -OEChem-12162305283D

 21 21  0     0  0  0  0  0  0999 V2000
    1.7787   -2.5062    0.1739 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3441    2.2316   -0.2345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7812   -0.7027   -0.3778 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4411   -0.3065   -0.0869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6843    1.3778    0.6026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6777    0.1994    0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1564    1.3095   -0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1287   -1.0808    0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2547   -1.2508    0.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5397    1.1395   -0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0890   -0.1406   -0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1202    0.3767    0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2117   -0.6468   -0.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2690    2.3085   -0.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7587   -1.9597    0.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7477   -2.4369    0.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909    3.0308   -0.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8543    0.5696   -0.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5888   -1.5726   -0.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5560    0.1985   -0.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5855   -0.5679    0.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 16  1  0  0  0  0
  2 10  1  0  0  0  0
  2 17  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 11  1  0  0  0  0
  4 18  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  2  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7428

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.53
10 0.08
11 0.08
12 0.63
13 0.28
14 0.15
15 0.15
16 0.45
17 0.45
18 0.45
2 -0.53
3 -0.43
4 -0.53
5 -0.57
6 0.09
7 -0.15
8 -0.15
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 donor
1 2 donor
1 4 donor
1 5 acceptor
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
14

> <PUBCHEM_CONFORMER_ID>
00001D0400000001

> <PUBCHEM_MMFF94_ENERGY>
34.3113

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.381

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 20 18409442626694668341
13380535 76 18263643029701991546
14251717 144 18410007758138106583
14325111 11 18410857702359884453
15442244 35 18124034525092850161
15477762 27 18410571777675768439
15757776 16 18334849511324421247
16945 1 18408328769728365562
17990270 104 18338235951245322299
19021347 11 18409728469389589098
193761 8 17400361148968200610
200 152 18272079514050495791
20201158 50 18334013886871917227
20645477 70 18412258446230755487
20871998 22 18125441899950464878
21040471 1 18121503720024810752
21501502 16 18338237055363043225
21501925 9 18338504275016251099
23402655 69 18411131425300304437
23552423 10 18410577266728069833
25610 137 18338802346442678691
2748010 2 18047484592826461970
57096353 35 18270398429369998437
581208 293 18339072795732029197
63268167 104 18337394812023057785
7364860 26 18343582941026702362
7832392 63 18197502813908272977

> <PUBCHEM_SHAPE_MULTIPOLES>
238.19
5.45
1.98
0.63
4.22
0.17
0.01
0.4
-0.54
-1.28
0.06
0.14
-0.02
-0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
502.945

> <PUBCHEM_SHAPE_VOLUME>
134.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
