20748
 OpenBabel05082101303D

 24 24  0  0  0  0  0  0  0  0999 V2000
    1.7428    0.0013   -0.8577 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2107   -0.0024    1.4046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0682   -0.0010    0.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6583    1.2645   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6587   -1.2648   -0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1838    1.2618    0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1842   -1.2616    0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7669    0.0011   -0.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4234   -0.0010    0.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1431    0.0021   -1.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2906   -0.0024    1.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3465    1.3652   -1.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2749    2.1514    0.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2758   -2.1531    0.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3467   -1.3628   -1.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5727    2.1467   -0.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5116    1.3319    1.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5122   -1.3346    1.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5733   -2.1450   -0.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8566    0.0011   -0.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5588    0.0026   -1.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6151    0.9017   -0.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2613    0.0038   -2.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6155   -0.8988   -0.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
20748

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2
6
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
10 0.28
2 -0.57
3 0.06
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
6 3 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
0000510C00000004

>  <PUBCHEM_MMFF94_ENERGY>
9.6724

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18343019952186557795
12897270 3 18411425024426164732
12932741 1 17775281664302040552
12932764 1 18410855460133443339
15775835 57 17458067053482621189
16945 1 18410851062482531955
20201158 50 17418099780190891814
20645464 45 17917414445702940466
20645476 183 17894349994809286895
20653085 51 17677353669864313332
21040471 1 18266734680284558977
23235685 24 18337676321633813301
23552423 10 18042400236084856155
2748010 2 18049992591955789039
29004967 10 16486966323536180395
3248919 1 17603859001101685299
5084963 1 18340488850565068171
8030462 33 18187639215201357579

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
4.36
1.27
1.04
1.59
0
0.06
0
-1.16
-0.92
0.01
0.78
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
379.056

>  <PUBCHEM_SHAPE_VOLUME>
116.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
