101921
 OpenBabel05082101313D

 28 28  0  0  1  0  0  0  0  0999 V2000
    0.4392    2.5415   -0.3678 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0582   -0.6730   -0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3196   -1.3846   -0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5210   -0.5210    0.3116 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9785    0.5609    0.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1092    1.5692    0.5190 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3419    0.9312   -0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0961   -1.6579    0.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5446   -0.2634   -1.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8250   -1.1027   -0.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3273   -2.2879    0.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4701   -1.7453   -1.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5849   -0.5442    1.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9542    1.0620    0.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7643    0.2087    1.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4077    2.1089    1.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2830    0.9912   -1.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2252    1.5226    0.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1795   -2.5547   -0.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0890   -1.1977    0.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8194   -1.9800    1.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.3750   -1.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4942    0.2809   -1.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7071   -1.1448   -2.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8403   -1.0911   -1.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9557   -2.1384    0.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6852   -0.5260    0.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2652    3.1796   -0.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 28  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  1  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  1  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
101921

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
28 0.4
6 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <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>
00018E2100000003

>  <PUBCHEM_MMFF94_ENERGY>
28.981

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
11129358 1 11029518355984455485
12423570 1 15539437963364294168
12716758 59 17478893783919695766
13024252 1 13265525708356434706
137420 1 13631679422524107178
14817 1 14371803962296229796
16945 1 18264209290795571147
18185500 45 18263935344880829482
20653091 64 18269845370467803243
20711985 344 17983315745303755711
21040471 1 17331123793264656944
23211744 25 17974034991081623286
23552423 10 18266460000120255223
241688 4 18339075978276396225
2748010 2 18341038640801998091
5084963 1 17263849581550489618

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
2.79
2.14
0.99
1.07
1.08
0.2
-1.62
0.12
-0.07
-0.02
-0.45
0.02
-0.16

>  <PUBCHEM_SHAPE_SELFOVERLAP>
387.975

>  <PUBCHEM_SHAPE_VOLUME>
121.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
