NMPC 198-2,6-dihydroxy-4-methoxybenzoate (68074)
  -OEChem-10102317143D

 20 20  0     0  0  0  0  0  0999 V2000
    0.5575    2.3993   -0.0275 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5572   -2.3997   -0.0269 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5818    0.0010    1.2078 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7517   -0.0005   -1.0587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1967    0.0002    0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5929   -0.0002   -0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1044    1.2079   -0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1046   -1.2081   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4992    1.2080   -0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4994   -1.2079   -0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6880    0.0002    0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0512   -0.0003   -0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0375    2.1528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0454   -2.1484    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0751   -0.0263   -1.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0763   -0.8665    0.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0786    0.8935    0.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5175    2.2564   -0.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0914   -3.1244   -0.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5626    0.0019    1.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 18  1  0  0  0  0
  2  8  1  0  0  0  0
  2 19  1  0  0  0  0
  3 12  1  0  0  0  0
  3 20  1  0  0  0  0
  4 12  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  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  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68074

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.53
10 -0.15
11 0.14
12 0.63
13 0.15
14 0.15
18 0.45
19 0.45
2 -0.53
20 0.5
3 -0.65
4 -0.57
5 -0.14
6 0.09
7 0.08
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
15

> <PUBCHEM_CONFORMER_ID>
000109EA00000001

> <PUBCHEM_MMFF94_ENERGY>
36.0584

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.503

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18410292510454302459
10857977 72 18411973667854228473
11206711 2 18408318861513452045
12423570 1 10916070140576789941
13380536 305 18338242677317036669
14993402 34 18408890658650889069
15310529 11 16732979838385191805
161256 15 18126851490715071263
16945 1 18410854365291283487
193761 8 17690000029247516133
20588541 1 18335146379827755223
20645476 183 17677344925332367806
21040471 1 18339079276679410318
21501502 16 18051418357462120371
23235685 24 18409448085492541399
2334 1 17978228593181478797
23402655 69 18195510516952477581
23463225 33 18261950743715098394
23552423 10 17973168326837511479
23559900 14 18342466959011665044
241688 4 17905615401905128249
2748010 2 18121499326230789693
5084963 1 18060146465446915587
528886 8 18411136952453670211
53812653 166 18342732984210510833

> <PUBCHEM_SHAPE_MULTIPOLES>
223.48
4.07
1.88
0.75
1.28
0
0.04
0
0.01
-0.15
-0.02
-0.42
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
473.769

> <PUBCHEM_SHAPE_VOLUME>
125.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
