11593
 OpenBabel05082101303D

 16 15  0  0  0  0  0  0  0  0999 V2000
   -0.5194   -0.2703    0.7317 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8779   -0.5011   -0.1386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3947   -0.9757   -0.4185 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5144   -0.9320    0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7368   -0.0459   -0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4839    1.4381   -0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6924   -0.0871    0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0065    1.3741   -0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7851   -1.8298    0.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2119   -1.2221   -0.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351    1.9624   -0.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8399    1.6846   -0.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0403    1.7709    0.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5581    1.7813   -0.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6394    1.9127    0.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0919    1.5044   -0.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  5  2  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11593

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.43
2 -0.57
3 -0.57
4 0.34
5 0.45
6 0.06
7 0.66
8 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 3 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
00002D4900000014

>  <PUBCHEM_MMFF94_ENERGY>
17.9868

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18411132575987497223
14390081 3 18408882940573649889
19973954 147 18408888472486408268
20096714 4 18335141985643519424
21040471 1 18335986475319894680
23235687 12 17988652920858219093
23552423 10 18335138712910101307
24536 1 17386297595862886517
29004967 10 11815902275010016598
5084963 1 18272090525782309162
5460574 1 9295291633783549762

>  <PUBCHEM_SHAPE_MULTIPOLES>
147.03
3.74
1.38
0.66
0.39
0.46
0.02
-0.03
-0.4
-0.2
-0.07
-0.07
-0.02
-0.08

>  <PUBCHEM_SHAPE_SELFOVERLAP>
272.403

>  <PUBCHEM_SHAPE_VOLUME>
92.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
