527393
 OpenBabel05082101313D

 17 16  0  0  1  0  0  0  0  0999 V2000
    1.3337   -1.4975    0.7103 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4697   -0.7485   -1.0128 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2612    0.0150   -0.3175 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0225    0.8468    0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5378    0.8215   -0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964    0.1086   -0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3893    0.4540    0.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097   -0.3040   -1.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0231    1.7422   -0.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0875    1.1895    1.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6435    1.1431    0.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5305    1.7227   -0.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4280    0.2446   -0.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0942    0.1415    1.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3110   -0.0640    0.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5732    1.5311    0.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4092   -2.0361    0.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 17  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  8  1  6  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
  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
M  END
>  <PUBCHEM_COMPOUND_CID>
527393

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
7
16
2
12
15
14
8
1
3
4
11
5
13
10
6
9

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.41
17 0.18
2 -0.57
3 0.23
4 0.06
6 0.45
7 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 2 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <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>
00080C2100000002

>  <PUBCHEM_MMFF94_ENERGY>
8.6666

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
14390081 3 17418373622947589224
16714656 1 17775576329112910581
18185500 45 18340758291085756406
20711978 78 18115589227476839803
21040471 1 18189620604243176264
23235685 24 18040724696523057296
23552333 60 18340489958851325240
23552449 11 17750220418634836986
24536 1 17095799927987369780
29004967 10 17748832903411119152
5460574 1 8502377706594874273

>  <PUBCHEM_SHAPE_MULTIPOLES>
142.04
3.38
1.3
0.91
0.34
0.45
-0.05
-0.46
0.47
-0.77
0.16
0.36
0.13
-0.32

>  <PUBCHEM_SHAPE_SELFOVERLAP>
245.64

>  <PUBCHEM_SHAPE_VOLUME>
95.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
