74010
 OpenBabel05082101303D

 26 26  0  0  0  0  0  0  0  0999 V2000
    3.2138    1.9643   -0.1920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3394    0.8509    0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2659   -0.1841    0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0721    0.1995   -0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3743    1.6816   -1.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2374    1.7886    1.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0760   -0.7689   -0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6002   -1.5362    0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7416   -2.1210   -0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5964   -2.5047    0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5066   -0.3591   -0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8036    0.9891    0.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3143    0.3497    0.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3224    1.2541   -0.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4695    2.2861   -1.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2319    2.3631   -1.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4664    1.0306   -2.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2330    1.2146    2.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0924    2.4727    1.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3259    2.3954    1.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6375   -1.8526    0.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5143   -2.8851   -0.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8567   -3.5575    0.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1522   -1.0826    0.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8047   -0.3296   -1.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6385    1.0530    1.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  7  2  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  2  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
74010

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
5
8
4
9
11
6
7
2
3
10

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.57
10 -0.15
11 0.2
12 0.45
14 0.15
2 0.14
21 0.15
22 0.15
23 0.15
26 0.06
3 -0.14
4 -0.15
7 -0.14
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 2 5 6 hydrophobe
6 3 4 7 8 9 10 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>
2

>  <PUBCHEM_CONFORMER_ID>
0001211A00000005

>  <PUBCHEM_MMFF94_ENERGY>
27.5557

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18192992621337200711
100427 49 17116349022895191618
13294875 104 14932642493010812189
13380535 76 18411693270872312270
13839132 238 18342750636504803526
14614273 12 18335132128920409119
16945 1 17906452125990910467
18186145 218 18270964518527735828
20510252 161 18196374938263441018
20653085 51 18130520629762712722
21028194 46 18261959548339824911
21040471 1 18409452444705447022
21524375 3 18411132520000090786
21639500 275 18049146779540445085
220403 375 18261660494062114671
228727 97 17774707672478525913
23211744 41 17823704070716686185
23559900 14 18271539594382155358
2748010 2 18410301289156829238
81228 2 18120384403854667547

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
4.36
2.68
0.9
1.52
0.8
0.01
-3.42
0.06
0.21
-0.08
-0.61
-0.43
0.06

>  <PUBCHEM_SHAPE_SELFOVERLAP>
489.437

>  <PUBCHEM_SHAPE_VOLUME>
141.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
