14837639
 OpenBabel05082101323D

 18 18  0  0  0  0  0  0  0  0999 V2000
   -0.7810    1.3993    0.0008 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6246   -2.2021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1963    1.7631   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4224    0.1809    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0365    0.2349    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1228   -1.0841    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5473   -1.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7960    0.5724    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4458    0.6842   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8941   -0.4957   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1789   -1.9325   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6663    1.2861    0.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6651    1.2842   -0.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1316   -0.1697   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7543   -1.2033    0.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -0.0048    0.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9425   -0.9886   -0.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3554   -2.1357   -0.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 18  1  0  0  0  0
  3  8  2  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
14837639

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
1
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.08
10 0.06
11 0.15
18 0.45
2 -0.51
3 -0.57
4 -0.05
5 -0.14
6 0.06
7 -0.15
8 0.59
9 0.18

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 donor
1 3 acceptor
5 1 4 5 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
13

>  <PUBCHEM_CONFORMER_ID>
00E2678700000001

>  <PUBCHEM_MMFF94_ENERGY>
18.7654

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18411698755487449270
10219947 1 18333454244254284325
12897270 3 18410573963908879245
12932764 1 17240471520470643969
13380535 76 18409727340103451083
14325111 11 18410855498978228165
15775835 57 18335425689903623884
16945 1 18338797810345381767
193761 8 17618222801921440005
21028194 46 18333453140278767253
21040471 1 18266740358109952868
23235685 24 18408880724507649173
23402655 69 18123452905634583557
23552423 10 18261673791470650206
241688 4 17474108696161408418
2748010 2 18338238296286630583
369184 2 18341894150990064465
5084963 1 18202001014624310024
528862 383 18262792943825914235
528886 8 18411132541395546315

>  <PUBCHEM_SHAPE_MULTIPOLES>
197.91
4.21
1.79
0.61
0.78
0.3
0
-0.91
0
-0.48
0
0.03
-0.02
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
395.504

>  <PUBCHEM_SHAPE_VOLUME>
118.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
