NMPC 313-3,4-O-Dimethylgallic acid (74709)
  -OEChem-10152314313D

 24 24  0     0  0  0  0  0  0999 V2000
   -2.6174   -0.7108   -0.1279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6445    1.8581    0.2291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8460   -2.8254   -0.3758 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2139    1.5187    0.2681 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7846   -0.6643   -0.0060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2733   -0.4881   -0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7870    0.8068    0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4770   -0.0336    0.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3846   -1.5558   -0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5882    1.0341    0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9906   -1.3286   -0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9105    0.2035    0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3807   -0.3393    1.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0314    2.5246   -0.9709 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9310    2.0557    0.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6784   -2.1653   -0.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8192    0.6517    0.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7858   -0.3610    1.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1987   -1.0578    1.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5379    1.8324   -1.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1583    2.9642   -1.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7260    3.3272   -0.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0891   -3.4324   -0.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1828    1.6678    0.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  3  9  1  0  0  0  0
  3 23  1  0  0  0  0
  4 12  1  0  0  0  0
  4 24  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
74709

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
6
3
5
1
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.36
10 -0.15
11 -0.15
12 0.63
13 0.28
14 0.28
15 0.15
16 0.15
2 -0.36
23 0.45
24 0.5
3 -0.53
4 -0.65
5 -0.57
6 0.08
7 0.08
8 0.09
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
3 4 5 12 anion
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
3

> <PUBCHEM_CONFORMER_ID>
000123D500000002

> <PUBCHEM_MMFF94_ENERGY>
59.3869

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.583

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18411413990956277168
11132069 177 18272367615523570658
11206711 2 18411413999250611733
11680986 33 17835520423106444771
13140716 1 18122626321016799994
13380535 21 18122356674469764301
13380535 76 18047743811224694013
14325111 11 18411136905472890928
14614273 12 18263363594998484717
14648413 74 17905609895809958019
15219456 202 18196096542751875071
16945 1 18410285947633679686
17844478 74 18334021600664576033
193761 8 17907299853745488403
20510252 161 18272089387742901384
20588541 1 18271533094793538127
20645477 56 18341893022099604352
20871998 184 18409733945667946981
21501502 16 18120648033642689603
21524375 3 18117833300665361005
2334 1 14807975096933531902
23402539 116 18270952535627138935
23419403 2 15890190663896488994
23559900 14 18201439113882696574
25 1 17833260931038137069
2748010 2 18267588991992049054
45790113 53 18411138017721565248
6333449 129 18338513045355456004
81228 2 18195795495466836883

> <PUBCHEM_SHAPE_MULTIPOLES>
258.77
4.95
2.42
0.76
2.46
0.01
0.01
0.82
0.79
-1.18
-0.6
-0.4
0.11
0.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
542.631

> <PUBCHEM_SHAPE_VOLUME>
147.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
