12177
 OpenBabel05082101303D

 17 16  0  0  0  0  0  0  0  0999 V2000
    2.4199    1.0526    0.4254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9523   -0.3369    0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6018    0.2727   -0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5818   -0.3641   -0.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0533    0.7092    0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8343   -1.8127    0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7715    0.4792   -0.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1493   -1.1133   -0.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9702   -0.8021    1.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6002    1.3413   -0.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9065    1.4940    0.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0877    1.1820   -0.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0273    0.2449    0.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5051   -1.9249    0.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3023   -2.2869   -0.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0864   -2.3598    0.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0486    0.5178   -1.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  2  3  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  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
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12177

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
10 0.15
17 0.06
2 0.14
3 -0.29
4 -0.12
6 0.14
7 0.5

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 5 hydrophobe
1 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00002F9100000004

>  <PUBCHEM_MMFF94_ENERGY>
11.1505

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
14325111 11 18410856607032187876
14390081 3 18343584040570225553
20096714 4 18341896320085608068
20711978 78 18196361529249039991
21040471 1 18336834211596069342
23552449 11 18116424839239588475
29004967 10 18040725744463338089
5460574 1 9007060154057267109

>  <PUBCHEM_SHAPE_MULTIPOLES>
138.19
3.85
1.36
0.66
2.24
0.57
-0.01
-1.43
0.23
-0.69
0.1
-0.08
-0.03
0.07

>  <PUBCHEM_SHAPE_SELFOVERLAP>
249.896

>  <PUBCHEM_SHAPE_VOLUME>
89.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
