105844
 OpenBabel05082101313D

 26 26  0  0  0  0  0  0  0  0999 V2000
   -0.1575    1.5822    0.3125 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8278   -0.3633   -0.6088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2171    1.3767    1.3732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5805   -0.9228    1.4873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8208    0.3676   -0.8014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8378   -0.7301   -0.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4609    1.1646    0.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2153   -1.5010   -1.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7565    0.5535    0.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9123    0.6778   -0.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4524   -0.7467    0.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    1.9261   -1.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4499   -1.8234    0.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5487   -1.5612   -0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2619    1.0848   -1.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9699   -0.0763   -1.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4647   -1.4419    0.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7447   -0.2866   -0.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9590   -2.2688   -1.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6436   -0.8354   -2.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3411   -1.9975   -2.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2938    2.2802   -0.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6147    2.7377   -1.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4802    1.7257   -2.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2689   -2.7853    1.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3394   -2.2779   -0.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3  7  2  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  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
  6 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 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  2  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
105844

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
37
46
41
34
31
43
53
48
17
45
35
55
47
10
58
56
2
40
52
49
54
39
9
22
5
36
33
19
59
15
25
50
30
14
51
57
38
26
21
28
20
44
12
24
4
6
7
8
42
3
13
16
27
11
18
32
23
29

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.23
10 -0.06
11 0.54
12 0.14
13 -0.14
14 -0.07
2 -0.15
25 0.15
26 0.15
3 -0.57
4 -0.57
5 0.06
7 0.66
9 0.09

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 8 hydrophobe
6 2 9 10 11 13 14 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
00019D740000002E

>  <PUBCHEM_MMFF94_ENERGY>
43.028

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.376

>  <PUBCHEM_SHAPE_FINGERPRINT>
12138202 97 17388257003077643462
12202030 40 15841560647347434349
12400797 292 18337665429259186335
13299463 15 18187353363911337877
13538477 17 18202002075792643865
14115302 16 18129648700341967765
14128692 85 18342449301356761746
14614273 12 17245570119339978724
14617773 55 18343591741346087937
15852999 172 17751632380569848840
16752209 62 17987784212948023045
16945 1 18040724627840361050
22112679 90 18201442450001439449
228727 97 18270970170805034517
23402539 116 18116993278783810034
23419403 2 15689561171085410402
23552423 10 18335983090579749269
23598291 2 18268160768134951324
2748010 2 17826539904657629176
353137 74 18336826510545588823
6992083 37 17908703929898817226

>  <PUBCHEM_SHAPE_MULTIPOLES>
264.64
4.63
2.06
1.38
1.71
0.02
0.06
-1.02
2.17
-0.73
0.04
0.77
-0.04
-1.36

>  <PUBCHEM_SHAPE_SELFOVERLAP>
542.336

>  <PUBCHEM_SHAPE_VOLUME>
151.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
