11173
 OpenBabel05082101303D

 16 15  0  0  0  0  0  0  0  0999 V2000
   -2.4919   -0.1596   -0.5213 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9415   -0.0238    0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2796   -0.5257    0.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1205   -0.9448   -0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2715    1.4345   -0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5620    0.2194    0.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3786   -1.6074    0.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5535   -0.8223   -1.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8912   -0.7177    0.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8483   -1.9992   -0.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7042    1.6218   -1.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4090    2.0948   -0.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0047    1.7318    0.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4493    1.3042    0.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9850   -0.0465    1.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3217    0.3125   -0.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11173

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
16 0.4
2 -0.28
3 -0.29
4 0.14
5 0.14
6 0.42
7 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
3 2 4 5 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
00002BA500000002

>  <PUBCHEM_MMFF94_ENERGY>
3.2624

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9150874062940878186
20096714 4 18336834207111223936
21040471 1 18120659286309435504
23552449 11 18336532863805628346
24536 1 18410858801702402145
29004967 10 18336553724519917602
5460574 1 8574707996685738954

>  <PUBCHEM_SHAPE_MULTIPOLES>
117.61
3.03
1.18
0.7
1.17
0.36
-0.01
-0.41
0.41
-0.71
0.03
0.13
-0.01
-0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
206.918

>  <PUBCHEM_SHAPE_VOLUME>
78.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
