95457
 OpenBabel05082101313D

 20 19  0  0  1  0  0  0  0  0999 V2000
   -1.9757   -0.1733    1.4359 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2566   -0.9992    0.1598 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2800   -1.2643   -0.7850 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1844    0.9337   -0.0462 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8230   -0.4137    0.0469 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5707    1.2559   -0.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3487   -0.3166   -0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5003    0.3581    0.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6445    0.6195   -0.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1711   -1.4273   -0.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7257    2.3071   -0.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7459    1.1259   -1.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012    1.6537    0.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3240    0.4667    1.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5490    0.5931    0.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125    0.4494   -0.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4606    0.5655   -1.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4407    1.6414   -0.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9105   -0.3227    1.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4779   -1.1046   -0.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 19  1  0  0  0  0
  2  8  1  0  0  0  0
  2 20  1  0  0  0  0
  3  7  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  6  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
95457

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
36
14
34
23
3
37
32
5
38
18
9
11
22
33
13
24
10
35
16
20
26
19
31
7
6
30
21
28
27
8
25
4
17
2
15
29

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.68
13 0.37
19 0.4
2 -0.68
20 0.4
3 -0.57
4 -0.73
5 0.34
6 0.3
7 0.57
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 donor

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
000174E100000024

>  <PUBCHEM_MMFF94_ENERGY>
18.3976

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.531

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 11240005559123067200
12932741 1 17531245084271039429
14390081 3 15123798370224475979
21040471 1 18200029680612322284
29004967 10 18040434416868677704
3248919 1 17095516348497796052
369184 2 17775279499664858137
5084963 1 18270677683463410195

>  <PUBCHEM_SHAPE_MULTIPOLES>
162.63
3.83
1.19
0.93
0.01
0.04
-0.22
0.36
-0.37
-0.38
0.19
0.41
-0.09
0.2

>  <PUBCHEM_SHAPE_SELFOVERLAP>
303.558

>  <PUBCHEM_SHAPE_VOLUME>
101.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
