7910
 OpenBabel05082101303D

 21 20  0  0  1  0  0  0  0  0999 V2000
    0.9920   -1.2518    0.4449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3684    0.2519   -0.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0978    0.6118   -0.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1259    0.1635    0.2980 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5722   -1.2511   -0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8389    1.0011    0.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5639    0.4746   -0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9750    0.5807   -1.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1822    1.6965   -0.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3558    0.1528   -1.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9160    0.6203    1.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2763   -1.6050    0.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0621   -1.8325   -1.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6414   -1.4806   -0.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6758    2.0789    0.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9120    0.8427    0.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3252    0.6627    1.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8287   -0.0103   -1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7193    1.5525   -0.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2575    0.0910    0.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2743   -1.6678   -0.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  1  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7910

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
21 0.4
4 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
3 2 5 6 hydrophobe

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
00001EE600000002

>  <PUBCHEM_MMFF94_ENERGY>
10.9898

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
14390081 3 17917987287182614496
16714656 1 18261673774259119646
18185500 45 18335414716209266223
20096714 4 18343019952102161752
21040471 1 18271245997841618145
24536 1 17988066812346172638
29004967 10 17022911120338861624
5084963 1 18261384615638709356

>  <PUBCHEM_SHAPE_MULTIPOLES>
138.19
3.03
1.25
0.86
1.23
0.29
0.02
-0.33
-0.2
-0.46
-0.14
-0.14
-0.11
-0.33

>  <PUBCHEM_SHAPE_SELFOVERLAP>
243.945

>  <PUBCHEM_SHAPE_VOLUME>
91.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
