264
 OpenBabel05082101303D

 14 13  0  0  0  0  0  0  0  0999 V2000
   -2.1768   -0.3233    0.0129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5816    1.2875   -0.1285 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4617   -0.6590   -0.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1040   -1.0007    0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0862    0.5819    0.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8935    0.1136    0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3764   -0.5162   -1.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1326   -1.5115   -0.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2781   -1.9036   -0.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1895   -1.1986    1.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9359    0.6150    1.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7160    1.5090   -0.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1668    0.5722    0.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8121    0.4106   -0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 14  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  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
M  END
>  <PUBCHEM_COMPOUND_CID>
264

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
8
3
7
4
5
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
14 0.5
2 -0.57
4 0.06
6 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 5 hydrophobe
3 1 2 6 anion

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <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>
0000010800000008

>  <PUBCHEM_MMFF94_ENERGY>
3.2356

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.355

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9439404618535765119
16714656 1 18339928211499256974
20096714 4 18267023847463203160
21040471 1 18409169926172671374
24536 1 17559104368177563666
29004967 10 18336273421968993515
5460574 1 8935005866785467402

>  <PUBCHEM_SHAPE_MULTIPOLES>
111.74
2.58
1.14
0.63
0.02
0.11
0
0.16
0.04
0.08
-0.01
0.1
-0.03
0.13

>  <PUBCHEM_SHAPE_SELFOVERLAP>
199.873

>  <PUBCHEM_SHAPE_VOLUME>
72.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
