8432
 OpenBabel05082101303D

 27 27  0  0  1  0  0  0  0  0999 V2000
   -1.6234   -0.9325   -0.3473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6994   -0.0222    1.7714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3886   -1.6105   -0.0946 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7333   -0.6006   -0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1601   -2.6710   -1.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8225   -0.8331    0.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6528    0.5397   -0.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7864    1.0851   -0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9812    0.0035    0.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8589    0.0996    0.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6893    1.4722   -0.7894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924    1.2521    0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9100    2.2178   -0.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4784   -2.1199    0.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7688   -3.2245   -0.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1141   -2.2206   -2.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9939   -3.3812   -1.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8841   -1.7287    1.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1217    0.6505   -1.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3914    0.6583   -0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4969    1.4657    0.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7186   -0.0728    1.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6532    2.3531   -1.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6030    1.9743    0.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5686    2.0394   -1.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5105    3.1338   -0.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0684    2.4271    0.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  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 14  1  1  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 10  1  0  0  0  0
  6 18  1  0  0  0  0
  7 11  2  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
 10 12  2  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8432

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
1
30
15
19
14
28
26
25
9
6
21
16
13
8
20
24
34
22
29
31
11
5
2
10
32
33
27
35
17
4
23
18
7
12

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 -0.15
11 -0.15
12 -0.15
18 0.15
19 0.15
2 -0.57
22 0.15
23 0.15
24 0.15
3 0.42
4 -0.14
6 -0.15
7 -0.15
8 0.06
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 13 hydrophobe
1 2 acceptor
6 4 6 7 10 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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>
000020F00000001E

>  <PUBCHEM_MMFF94_ENERGY>
35.5661

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18199749137469779439
12138202 78 17692807086702198774
12423570 1 11730703090221452367
12696612 119 17967822647242456052
13296909 8 18053638525184666216
14251711 518 17974017433192423028
15375462 478 18040718116575020699
15775835 57 18411985801031526496
16945 1 18186806897841957850
20511035 2 18187366484830744196
21028194 46 18343866619015810795
21130352 189 17760930636609704095
21524375 3 18412542102560092395
21947302 44 17975129842954901485
23236772 104 17972875040763845658
23402539 116 17914604201567881535
241688 4 16609417486170544089
2748010 2 18336830766921567356
5084963 1 18130792247800041567
81228 2 17768813413379262782

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
4.02
2.33
1.16
0.31
0.69
-0.21
-2.08
-0.83
-0.51
1.01
-0.13
0.18
-0.1

>  <PUBCHEM_SHAPE_SELFOVERLAP>
521.943

>  <PUBCHEM_SHAPE_VOLUME>
148.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
