14295
 OpenBabel05082101303D

 22 22  0  0  1  0  0  0  0  0999 V2000
    3.5689    0.5945    0.0155 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3509   -0.2997   -0.3596 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1177   -0.1062   -0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1856    0.8769    0.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8403   -1.6204    0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6449    1.1816   -0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9637   -1.2130   -0.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0182    1.3626    0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3370   -1.0321    0.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8642    0.2558    0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5548   -0.3695   -1.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0070    1.0290    1.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9941    1.8163   -0.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9298   -1.7161    0.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5554   -1.6945    1.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4507   -2.4963   -0.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0383    2.0772   -0.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6089   -2.2333   -0.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4302    2.3652    0.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9971   -1.8933    0.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9337    0.3968    0.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7248    0.4906   -0.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  6  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  2  0  0  0  0
  7 18  1  0  0  0  0
  8 10  2  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
14295

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
10 -0.15
17 0.15
18 0.15
19 0.15
2 0.14
20 0.15
21 0.15
22 0.4
3 -0.14
4 0.28
6 -0.15
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
000037D700000006

>  <PUBCHEM_MMFF94_ENERGY>
29.3724

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18338792433125507161
12524768 44 18341056215940204735
12897270 3 18411699915228618412
12932764 1 17969226637638805071
13380535 21 18339656559102352126
13380535 76 18410571786329064918
14325111 11 18411137995977761749
14390081 3 18343301470081305872
15775835 57 18411706456379518225
16945 1 18337113461737457653
19973954 147 18340488854891839896
20645464 45 18130793347269289503
20871998 184 18129668628864017135
21040471 1 18338241440471762109
21501502 16 18340484469682757939
23552423 10 18260552199178817047
2748010 2 18337956666902081045
29004967 10 15502376716289402149
3248919 1 17560517283605871535
369184 2 18409165485287153179
5084963 1 17750244594910709407
6333449 129 18342455967272521277
7364860 26 18270400469432296118

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
4.53
1.59
0.64
1.71
0.19
0
-0.6
-0.31
-0.03
-0.07
0
0.02
-0.05

>  <PUBCHEM_SHAPE_SELFOVERLAP>
405.803

>  <PUBCHEM_SHAPE_VOLUME>
117.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
