26179
 OpenBabel05082101303D

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.8908    1.0724   -0.9088 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5455   -1.3546   -1.0243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0970    0.0690    0.8168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1233   -0.5809   -0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3071   -0.2521   -0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6307    1.4027    0.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2307   -0.8932    0.7103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5053   -0.2723    0.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4627    0.8091   -0.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9277   -0.6290    0.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6045    0.1950    1.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0729    1.2993   -0.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3980    1.7835    0.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8342    2.1498    0.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0352   -1.7583    1.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4078   -0.6020    1.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2794    1.4572   -0.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  2  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
26179

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
14
6
5
4
15
8
7
9
12
11
16
10
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.08
15 0.15
16 0.15
17 0.15
2 -0.57
3 0.06
4 0.59
5 -0.05
7 -0.15
8 -0.15
9 -0.11

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 6 hydrophobe
5 1 5 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
000066430000000E

>  <PUBCHEM_MMFF94_ENERGY>
16.0513

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 13912611592714805161
12138202 97 16774071873623262901
12932741 1 16200149928070154266
12932764 1 18060143184207998042
15775835 57 18412272735075324097
18185500 45 18336261344352073972
21040471 1 17988648449876456507
29004967 10 16949999231773150520
5084963 1 16661770066643967162

>  <PUBCHEM_SHAPE_MULTIPOLES>
183.2
3.89
1.36
0.99
0.48
0.23
0.12
0.82
-0.81
0.16
0.15
0.23
-0.11
-0.62

>  <PUBCHEM_SHAPE_SELFOVERLAP>
358.962

>  <PUBCHEM_SHAPE_VOLUME>
111.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
