525
 OpenBabel05082101303D

 15 14  0  0  1  0  0  0  0  0999 V2000
   -0.7173    1.7194    0.5138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7098   -0.5194   -0.1146 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5276   -0.7930   -0.5029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7112   -1.4474    0.4306 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4754    0.2212    1.2409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7535    0.7770   -0.5499 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6752    0.5520   -1.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3552   -0.5086   -0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5688   -0.0012    0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3639    1.1706   -1.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1200    1.4956   -1.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6586   -0.1508   -1.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6376    1.9333    0.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0933   -1.3572    0.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1279   -1.1635    0.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  6  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
525

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
13
12
8
3
9
10
11
6
2
5
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.68
13 0.4
14 0.5
15 0.5
2 -0.65
3 -0.65
4 -0.57
5 -0.57
6 0.34
7 0.06
8 0.66
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 2 4 8 anion
3 3 5 9 anion

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
0000020D0000000D

>  <PUBCHEM_MMFF94_ENERGY>
10.6855

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.722

>  <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 10876565405087240201
16714656 1 18187087230273056198
18185500 45 17604142718098706042
21040471 1 17830725465745594917
23552333 60 17749389316492894148
23552423 10 18041565719712730694
24536 1 18340192025691973724
29004967 10 18129658724294398624
5084963 1 18339081492850854213

>  <PUBCHEM_SHAPE_MULTIPOLES>
155.87
2.86
1.28
0.95
0.01
0.14
-0.07
-0.87
0.16
0.33
-0.12
-0.32
0.15
0.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
302.127

>  <PUBCHEM_SHAPE_VOLUME>
93.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
