25310
 OpenBabel05082101303D

 23 23  0  0  1  0  0  0  0  0999 V2000
   -0.3091    1.2489   -0.7180 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5573   -1.5146   -1.4900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6816   -1.4432    1.2745 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5806   -0.7036    0.3351 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4176    2.1101    0.6393 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2929   -1.3439   -0.0954 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1648   -0.8933    0.0636 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2281   -0.2764    0.4683 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2900    0.6426    0.1240 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0324    1.0653   -0.2528 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6633    1.1080   -0.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875   -2.3076    0.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7714   -1.2871   -0.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0463   -0.1756    1.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1590    1.0046    1.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6889    1.1470   -1.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7332    2.1999   -0.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8321    0.8344   -1.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4622    0.6769    0.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0095   -2.2378   -1.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6497   -2.4118    1.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7470   -0.8724   -0.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0597    1.9140    1.5209 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  6  1  0  0  0  0
  2 20  1  0  0  0  0
  3  7  1  0  0  0  0
  3 21  1  0  0  0  0
  4  8  1  0  0  0  0
  4 22  1  0  0  0  0
  5 10  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  1  0  0  0
  7  9  1  0  0  0  0
  7 13  1  6  0  0  0
  8 10  1  0  0  0  0
  8 14  1  1  0  0  0
  9 11  1  0  0  0  0
  9 15  1  1  0  0  0
 10 16  1  6  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
25310

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.56
10 0.56
2 -0.68
20 0.4
21 0.4
22 0.4
23 0.4
3 -0.68
4 -0.68
5 -0.68
6 0.28
7 0.28
8 0.28
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
6 1 6 7 8 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <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>
000062DE00000003

>  <PUBCHEM_MMFF94_ENERGY>
30.1692

>  <PUBCHEM_FEATURE_SELFOVERLAP>
50.795

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 10847152648726772679
137420 1 9679576879014743450
16945 1 18267002991054599477
20511035 2 18337104665470492092
21040471 1 18334856151433499229
21922407 69 16009584827433283624
23235685 24 18267857298578047913
241688 4 17405714674904127257
2748010 2 18337109084986577949
29004967 10 18056757628770700565
5084963 1 17988076815346500282
68250623 7 18041292065934392776

>  <PUBCHEM_SHAPE_MULTIPOLES>
197.03
2.79
1.95
0.98
0.57
0.31
0.11
0.42
-0.25
-0.17
-0.11
0.02
-0.32
0.51

>  <PUBCHEM_SHAPE_SELFOVERLAP>
391.553

>  <PUBCHEM_SHAPE_VOLUME>
114.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
