20745
 OpenBabel05082101303D

 25 24  0  0  1  0  0  0  0  0999 V2000
    3.6738    0.8296   -0.0556 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2686    0.6626   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889   -0.0566   -0.3153 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0204   -0.1978   -0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2581    0.5389    0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7493   -1.2970    0.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5157    0.0578    0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7547    0.8537    0.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7725   -1.3912   -0.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2809    1.0234    1.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2180    1.5695   -0.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6291   -0.3335   -1.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0172   -0.5342   -1.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0572   -1.0796    0.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1447    1.5968    0.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6470   -1.0498    1.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7521   -1.7214    0.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0264   -2.0767    0.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4958    0.3626   -0.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5170    1.8967    0.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2835    0.4305    1.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4282    0.8491   -0.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8732   -1.9569   -0.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4556   -1.4700   -1.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2383   -1.8866    0.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  6  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  2  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
20745

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
7
31
20
29
22
27
33
21
28
24
26
4
30
19
2
5
12
14
23
10
16
32
6
25
1
17
3
15
34
9
18
11
13
8

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
15 0.15
19 0.4
3 0.28
4 0.14
5 -0.29
7 -0.28
8 0.14
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
3 7 8 9 hydrophobe

>  <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>
0000510900000014

>  <PUBCHEM_MMFF94_ENERGY>
9.4005

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18413390929763091881
12932764 1 18186517687523632605
14144814 61 18412263921791415363
14325111 11 18411138043222317591
14390081 3 9151170952360165319
14445660 50 18412270536146754169
15775835 57 18410014333754148627
20645477 70 18262230019568638455
22485316 2 18408037411836740907
23552423 10 18263363766622901781
3248919 1 17561085778367314269

>  <PUBCHEM_SHAPE_MULTIPOLES>
179.35
6.93
1.25
0.68
0.25
0.37
-0.02
-0.31
-0.46
-0.12
-0.05
0.03
0.06
-0.48

>  <PUBCHEM_SHAPE_SELFOVERLAP>
323.326

>  <PUBCHEM_SHAPE_VOLUME>
116.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
