14489
 OpenBabel05082101303D

 21 20  0  0  0  0  0  0  0  0999 V2000
   -1.4401   -1.0345    0.2331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7133    1.0870    0.7880 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6573    0.0424   -0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9428   -1.0617    0.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3189   -1.5418   -0.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9156    0.3557    0.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3151    1.0495   -1.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5373    0.3275    0.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8213    0.7759   -0.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2956   -1.7000    0.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566   -2.6354   -0.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3931   -1.2584   -1.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7722    0.4012   -0.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8201    1.3225    1.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1384   -0.3968    1.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1237    1.0977   -1.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3990    0.8139   -1.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1997    2.0468   -0.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6685    0.3325    0.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8348    0.4930   -1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8983    1.8647   -0.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  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
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
14489

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
10 0.15
2 -0.57
3 -0.28
4 -0.29
5 0.42
6 0.14
7 0.14
8 0.66
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
3 3 6 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
0000389900000019

>  <PUBCHEM_MMFF94_ENERGY>
23.6848

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 17704069568957115613
14390081 3 18201436952300745833
15775835 57 18187656859043314164
18185500 45 18335986479435500940
21040471 1 18412834585427128374
21922407 69 15504943096650889815
23235685 24 18411979135252631029
29004967 10 15791723118655992856
5084963 1 18335997397152845954

>  <PUBCHEM_SHAPE_MULTIPOLES>
173.48
3.69
1.43
0.92
0.16
0.34
-0.12
-1.14
0.37
0.17
-0.19
-0.24
-0.21
-0.14

>  <PUBCHEM_SHAPE_SELFOVERLAP>
324.897

>  <PUBCHEM_SHAPE_VOLUME>
108.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
