7945
 OpenBabel05082101303D

 23 22  0  0  0  0  0  0  0  0999 V2000
    1.4740   -0.7052    0.4854 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1660    0.3502   -1.0940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1924   -0.0489    0.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8296   -0.5934    0.9158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1598    1.4724    0.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6046   -0.7052   -0.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2955   -0.2556   -0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6417   -0.4260   -0.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2092    0.9117    0.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9328   -0.3043    1.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8790   -1.6838    1.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5819   -0.1657    1.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6043    1.8105   -0.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1822    1.8510    0.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7323    1.9537    1.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0024   -0.3929   -1.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5540   -1.7968   -0.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6433   -0.4439   -1.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668   -1.2194   -0.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324   -0.4537   -1.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1363    1.1284   -0.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4965    1.7200   -0.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4160    0.9204    1.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  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
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7945

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
5
3
13
4
15
6
2
14
16
12
11
8
7
9
10

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
4 0.06
7 0.66
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
3 3 5 6 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>
00001F0900000005

>  <PUBCHEM_MMFF94_ENERGY>
8.4123

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 16805609195718004176
11062470 55 18113332029121053695
12897270 3 15769776831725791330
12932764 1 18131075917621026602
14325111 11 18272653437276196970
14390081 3 18410014329622744264
15310529 11 17989766687382353567
20645464 45 17821450153347116890
20653085 51 18128551365972512537
23552423 10 17987805085634877103
29004967 10 14490200388076809272
3248919 1 18040720277012207226
369184 2 18412829070805067523
5084963 1 17346878970151588162

>  <PUBCHEM_SHAPE_MULTIPOLES>
173.48
4.85
1.14
0.95
2.45
0.38
-0.04
0.69
-0.35
-0.36
0
-0.26
-0.11
-0.19

>  <PUBCHEM_SHAPE_SELFOVERLAP>
317.79

>  <PUBCHEM_SHAPE_VOLUME>
111

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
