521246
 OpenBabel05082101313D

 19 18  0  0  1  0  0  0  0  0999 V2000
   -0.5998    0.9724    0.1904 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3781   -1.5633    0.3194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6876   -0.5139   -1.2039 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6740    0.7269   -0.3835 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6206    1.8192    0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1585   -0.6507    0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6491   -0.8624    0.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6018    0.0944   -0.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5910   -0.0226    0.9737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6024    0.7498   -1.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7719    1.7792    1.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1950    2.8055   -0.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5966    1.7605   -0.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1199   -0.5440   -0.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8540   -1.9292    0.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0686   -0.3230    0.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0559    0.9488    1.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0900   -0.3876    1.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3713   -0.7368    0.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  6  2  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  6  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
521246

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.43
2 -0.57
3 -0.57
4 0.34
6 0.45
7 0.06
8 0.66
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 3 acceptor

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
0007F41E0000000B

>  <PUBCHEM_MMFF94_ENERGY>
16.7089

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.153

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 8862646968149377587
18185500 45 18268703926815742830
21040471 1 18120659290541235692
23235685 24 18191029108387033036
24536 1 17530679922536314741
29004967 10 18261396589754271138
5084963 1 18201424904822398422

>  <PUBCHEM_SHAPE_MULTIPOLES>
167.61
3.42
1.52
0.86
0.59
0.32
0.08
-0.42
-0.54
-0.96
-0.1
0.47
-0.06
-0.13

>  <PUBCHEM_SHAPE_SELFOVERLAP>
317.155

>  <PUBCHEM_SHAPE_VOLUME>
103.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
