156273
 OpenBabel05082101313D

 26 26  0  0  1  0  0  0  0  0999 V2000
   -0.8079   -0.7636   -0.1660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8746    1.5758    0.0337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0236    0.4374   -0.1565 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9977    0.3795    0.9631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1111   -0.3473    0.2513 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1860    1.0800   -0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9394   -0.8159    0.8060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6859   -0.7683   -0.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1730   -1.2533   -0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5532    0.4756   -0.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4399    0.5537   -1.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4768    0.2772    1.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5487    1.3240    1.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1352   -0.3865    1.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3600    1.1469   -1.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9364    1.6770    0.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6566   -0.8190    1.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3785   -1.7552    0.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0154   -0.8511   -1.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3413   -1.6469   -0.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1085   -1.2813   -1.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0287   -2.2818    0.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1764   -0.9238   -0.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1961    0.5928    0.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9534    1.3825   -0.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2008    0.3998   -1.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  6  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  1  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
156273

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
49
26
39
2
45
53
28
25
34
37
50
20
52
42
27
48
43
6
24
47
54
19
51
17
40
11
5
7
16
29
46
35
4
38
32
18
41
8
3
36
22
30
13
23
12
9
44
33
14
31
10
21
15

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.56
2 -0.56
3 0.56
5 0.28
6 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 10 hydrophobe
1 2 acceptor
5 1 2 3 5 6 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
000262710000001A

>  <PUBCHEM_MMFF94_ENERGY>
14.0855

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.338

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18271230690535886483
12897270 3 18334298660615307870
12932741 1 17917414415627743152
12932764 1 18411696569348835776
14128692 85 18337957890904606133
14325111 11 18408887300234272790
15310529 11 18411699863931753438
17834069 15 10663555763624061546
20281407 28 18202002139895328371
20645464 45 17560214982469996978
20711983 138 17131271246957383170
21293036 1 17822008756762037919
23552423 10 18042962064956789730
29004967 10 16988837250983822994
3248919 1 18199459983275847752
369184 2 9006764380770431164
528716 315 18260559934483339582
8030462 33 18040992921282975882

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
5.36
1.33
0.87
1.41
0.15
0.1
-1.03
-1.23
-0.62
-0.06
0.39
-0.04
-0.17

>  <PUBCHEM_SHAPE_SELFOVERLAP>
370.748

>  <PUBCHEM_SHAPE_VOLUME>
120.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
