5460291
 OpenBabel05082101313D

 20 19  0  0  1  0  0  0  0  0999 V2000
    0.2512   -2.1564   -0.8561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5765   -1.3075    1.1606 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238   -0.6095   -0.1084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4801    1.6468   -0.9681 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1369    2.0395   -0.0888 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0693   -0.7755   -0.5395 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3701   -0.5696   -0.0432 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1503   -0.3268    0.4537 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6809    0.9032    0.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0760    1.1557    0.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2078   -0.2418   -1.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0665   -0.9646   -0.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724   -0.8896    1.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1848    1.3512    1.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7465    0.9850    0.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2898   -2.6530   -0.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0128    1.4106    1.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4851   -2.2511    0.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0921   -0.4290    0.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0368    1.2498   -1.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 16  1  0  0  0  0
  2  7  1  0  0  0  0
  2 18  1  0  0  0  0
  3  8  1  0  0  0  0
  3 19  1  0  0  0  0
  4  9  1  0  0  0  0
  4 20  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  6  0  0  0
  7  9  1  0  0  0  0
  7 12  1  6  0  0  0
  8 10  1  0  0  0  0
  8 13  1  1  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5460291

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
20
11
14
5
9
23
7
21
13
4
12
19
3
6
10
2
17
18
16
22
8

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
10 0.45
16 0.4
17 0.06
18 0.4
19 0.4
2 -0.68
20 0.4
3 -0.68
4 -0.68
5 -0.57
6 0.28
7 0.28
8 0.34
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <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>
5

>  <PUBCHEM_CONFORMER_ID>
0053514300000014

>  <PUBCHEM_MMFF94_ENERGY>
24.6187

>  <PUBCHEM_FEATURE_SELFOVERLAP>
45.694

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 15902908714910888839
137420 1 11117733015673297855
16945 1 18259979370800368235
21040471 1 18118674427076290929
23235685 24 18197775509845191113
241688 4 17189820043430835505
24536 1 18044073860217139560
2748010 2 18412538829779279444
5084963 1 17846211206549216831

>  <PUBCHEM_SHAPE_MULTIPOLES>
176.45
2.4
2.07
0.95
0.31
0.14
0.07
0.23
0.18
0.04
-0.37
-0.23
-0.09
0.46

>  <PUBCHEM_SHAPE_SELFOVERLAP>
334.586

>  <PUBCHEM_SHAPE_VOLUME>
107.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
