6428926
 OpenBabel05082101313D

 26 27  0  0  1  0  0  0  0  0999 V2000
    1.8374   -0.8910   -0.6132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7569   -1.2373   -0.5890 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339    0.0918    0.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6603    0.4636   -0.9745 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2325    0.7773   -1.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8925   -0.0096    1.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3105    0.2786    0.9436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7986    0.1204   -0.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8383    0.5920    0.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4764   -0.5493    0.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2159    2.0003    0.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7811   -1.6369    0.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4196    0.9434   -1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1337    0.4595   -2.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1043    1.8653   -1.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3852   -0.0143    2.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2613    0.8767    1.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3594   -0.9581    1.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3895    1.2209    1.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5896   -0.5383    1.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0559    0.3053    0.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3351   -0.5801    1.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5984    2.4412   -0.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9960    2.0908    1.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3561    2.5913    0.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8822   -2.7043    0.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  6  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6428926

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
11
10
5
2
8
3
4
9
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.3
10 -0.15
11 0.18
12 -0.01
13 0.1
2 -0.28
22 0.15
26 0.15
3 -0.04
4 -0.05
5 0.28
6 0.09
7 0.09
8 -0.04
9 -0.18

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
3 3 6 7 hydrophobe
5 2 8 9 10 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
006218FE0000000B

>  <PUBCHEM_MMFF94_ENERGY>
31.875

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.308

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18128827511042534147
12423570 1 11429877142716497613
124424 183 17631726067921278002
12932764 1 17632866325529329494
13024252 1 13551462614863427837
13839132 238 18200875076073447576
15076042 46 18334587849210883323
15775835 57 15697994154291925480
16945 1 18339652225364208623
20645464 45 17846781805986871014
23236772 104 17895770623771836117
25610 171 18272933821347298985
2748010 2 18120671136361614799
369184 2 17704352169289195295
5084963 1 18129963203385017551
63268167 104 17023468671565715404

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
4.04
1.47
1.28
1.55
0.15
0.03
0.05
1.28
-1.16
0
0.44
0.13
-0.3

>  <PUBCHEM_SHAPE_SELFOVERLAP>
494.287

>  <PUBCHEM_SHAPE_VOLUME>
135.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
