7820
 OpenBabel05082101303D

 20 19  0  0  0  0  0  0  0  0999 V2000
   -2.4591   -0.1155    0.5591 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4860   -0.0614   -0.5435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2403   -0.2984   -1.3909 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1977   -0.4322    1.3336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7391    1.4433    0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7408    1.4507   -0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4794    0.2463   -0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4708    0.2109    0.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2587   -1.2356    0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2813   -1.2081   -0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2305    2.3483   -0.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8251    1.4360    1.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8271    1.5179   -1.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2385    2.3232    0.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6336   -2.1270    0.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7857   -1.0154   -0.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9969   -1.4188    0.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0498   -1.3132   -0.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6613   -2.1096   -0.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7713   -1.0721    0.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7820

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
4
21
3
9
27
10
14
26
24
15
28
16
7
5
2
19
18
20
12
23
25
17
13
22
11
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
10 0.28
2 -0.43
3 -0.57
4 -0.57
5 0.06
6 0.06
7 0.66
8 0.66
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 3 acceptor
1 4 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
00001E8C00000004

>  <PUBCHEM_MMFF94_ENERGY>
11.9669

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 76 9223237342454114171
12897270 3 15791733018059783455
14128692 85 18187653525974365548
14390081 3 8862951571546153915
20281407 28 18202285771114296758
20645477 70 18118959433228697703
20711983 138 18412825763696152035
20711985 344 18120639258703257317
20828058 34 11242259528201302342
21061003 4 16486399981191714906
21293036 1 17313393339680933238
29004967 10 18409724097060173400
449060 23 18409454660903063118

>  <PUBCHEM_SHAPE_MULTIPOLES>
182.32
4.83
1.42
0.97
0.09
0.22
-0.02
-2.95
-0.05
-0.01
0.02
-0.02
-0.11
0.06

>  <PUBCHEM_SHAPE_SELFOVERLAP>
342.089

>  <PUBCHEM_SHAPE_VOLUME>
114

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
