20313888
 OpenBabel05082101323D

 20 20  0  0  0  0  0  0  0  0999 V2000
    1.6093   -0.9630    0.9220 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9050    0.3822    0.0423 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6725    0.8945   -0.2192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3618    0.8679    0.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0356   -0.4182    0.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1166   -0.3886   -0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1039   -1.2341    0.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3255    2.1689    0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5270   -0.6038   -0.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9062   -0.7057   -0.9999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1835   -2.3054    0.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9109    2.3170   -0.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4074    2.9835    0.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9603    2.2902    1.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1816   -0.0412    0.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7214   -0.2744   -1.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7954   -1.6624   -0.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6481   -0.1047   -1.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2804   -1.2127   -1.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4354   -1.4429   -0.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
20313888

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
14
26
27
23
24
21
15
25
22
6
2
12
13
8
17
18
3
7
10
20
9
11
16
4
19

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.05
10 0.23
11 0.15
2 -0.23
3 -0.28
4 -0.04
5 0.05
6 -0.04
7 -0.15
8 0.18
9 0.18

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 10 hydrophobe
1 3 acceptor
5 3 4 5 6 7 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>
0135F7200000000E

>  <PUBCHEM_MMFF94_ENERGY>
4.5819

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18261660507173837749
12032990 46 18411704321923346219
12897270 3 18409731751145406482
14128692 85 18270675497398851075
14993402 34 18412819205428913823
16945 1 18261103106154476481
20201158 50 18411984684883101494
20711985 344 18197784306143870240
21293036 1 18334010614011736150
228727 97 18187651267174826970
23402539 116 18340761564378363374
23552423 10 17972309883144408553
2748010 2 17829041357739995019
369184 2 12396300365636019946

>  <PUBCHEM_SHAPE_MULTIPOLES>
207.62
5.44
1.62
0.88
1.72
0.83
-0.01
-1.67
-2.05
0.09
0.14
0.47
-0.19
0.07

>  <PUBCHEM_SHAPE_SELFOVERLAP>
391.778

>  <PUBCHEM_SHAPE_VOLUME>
133.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
