14123548
  -OEChem-12282221373D

 26 26  0     0  0  0  0  0  0999 V2000
   -0.0799   -1.7721   -0.2151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7299   -1.1326   -0.6838 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8228    0.1910    0.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3877    0.5118    0.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6835    0.3227   -0.6866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5078   -0.4857   -0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0540    1.8265    0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1487    0.0277   -0.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8453   -0.1683   -0.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3913    2.1438    0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2870    1.1465   -0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1475   -2.6115    0.9352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2100    0.8674    1.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9391   -0.8118    1.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3206   -0.3646   -1.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5954    1.3360   -1.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6329    2.6141    0.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5540    0.7226    0.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2780   -0.9920   -0.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7371    0.1286   -1.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7352    3.1676    0.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3274    1.4005   -0.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1715   -2.9721    1.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1805   -2.0917    1.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5058   -3.4726    0.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2475   -1.9700   -0.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 26  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14123548

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
8
2
3
7
6
9
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.36
10 -0.15
11 -0.15
12 0.28
17 0.15
2 -0.53
21 0.15
22 0.15
26 0.45
3 0.14
4 -0.14
6 0.08
7 -0.15
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_CONFORMER_ID>
00D7821C00000001

> <PUBCHEM_MMFF94_ENERGY>
34.9007

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18340477967397554173
11206711 2 18338784676551896245
12423570 1 10798442995220701993
12524768 44 17838323434764594849
12716758 59 18411418436310426928
13024252 1 12396300386889446709
14614273 12 18116429250192185069
14993402 34 18040714783664646516
15775835 57 18338521811652686952
16945 1 18271796870421044649
193761 8 17979351954636061961
20645476 183 17894910745723342486
21040471 1 18054217735636538497
23402539 116 18412818093153586772
23552423 10 18047749291434145667
23559900 14 18201716207770926760
241688 4 18271235140428096745
2748010 2 17762328523936770371
43471831 8 18335415708405227786
5084963 1 18131067173041257697
528862 383 17831301592721756593
53812653 8 18335700520549856650
57177213 63 18191024504081566113
9709674 26 18343029882921437118

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
4.46
2.33
0.84
4.61
0.96
-0.04
-0.67
1.3
-1.15
-0.6
0.08
0.14
-0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
477.715

> <PUBCHEM_SHAPE_VOLUME>
138

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$