89802
 OpenBabel05082101313D

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.9433   -2.0901   -0.2360 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3975   -0.1752    0.4088 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7873    1.8005   -0.6028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2403    0.5549    0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1377    0.1635   -0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9362    1.0465    0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0927   -1.2112   -0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4707   -0.8196    0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3969   -1.7026   -0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3887    1.4985    0.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4915    0.6969   -0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7682    0.2379    0.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7631    2.1193    0.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4820   -1.2152    0.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5912   -2.7711   -0.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5812    1.7216    1.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1847    2.4368   -0.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2984    1.0758   -0.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5902   -2.9960   -0.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8861    1.1508    1.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1161    0.3937   -0.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3628   -0.5574    0.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 19  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 11  2  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
89802

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.53
10 0.14
11 0.63
12 0.28
13 0.15
14 0.15
15 0.15
19 0.45
2 -0.43
3 -0.57
4 -0.14
5 0.09
6 -0.15
7 0.08
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 donor
1 3 acceptor
6 4 5 6 7 8 9 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>
4

>  <PUBCHEM_CONFORMER_ID>
00015ECA00000002

>  <PUBCHEM_MMFF94_ENERGY>
34.9116

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11680986 33 18267875986176249979
12251169 10 18261111876462020017
13380535 76 18411135810256230431
14325111 11 18411418436004575584
14897335 6 18341608171051505277
15775835 57 18334580143907938840
16945 1 18409736144606670103
20871998 184 18057045919913699519
21040471 1 18412548712609479023
23235685 24 18340198609576138561
23402539 116 18271513291358492343
23402655 69 18198608949124809973
23463225 33 18334571309571576738
23552423 10 18116430538761131006
23559900 14 18131353016965169840
2748010 2 18266742561386120765
369184 2 17560799991127432890
5084963 1 18201724010624112970
528862 383 18191300485974550923
528886 8 18411412891090838417
53812653 166 18272084972326389521
7364860 26 17985549952894876079

>  <PUBCHEM_SHAPE_MULTIPOLES>
229.35
4.96
1.91
0.65
1.79
0.46
0
-1.73
-0.74
-0.49
0.18
0.08
-0.05
-0.2

>  <PUBCHEM_SHAPE_SELFOVERLAP>
478.956

>  <PUBCHEM_SHAPE_VOLUME>
131.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
