5318599
 OpenBabel05082101313D

 25 24  0  0  0  0  0  0  0  0999 V2000
    3.1360    0.5194    0.9475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5047    0.2822    1.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3824   -1.1830    0.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0282    1.1496   -0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3937   -1.3463   -0.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3878    0.6713   -0.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9687   -0.8381   -0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6158    0.1241   -0.8264 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9763    0.6208   -0.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5502    0.6799    1.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1985    0.3435    1.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3533   -1.6099    0.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0320   -1.7633    1.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3251    1.2054   -0.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1350    2.1751    0.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676   -0.8762   -1.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3034   -2.4155   -0.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3177   -0.2656   -1.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8208    1.4157   -1.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0849    0.5335    0.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4362   -1.3088    0.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1573    0.5621   -1.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0717    1.6756   -0.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7538    0.0432   -0.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0239    0.8552    1.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  2  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5318599

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
53
46
9
33
49
20
66
45
1
65
30
4
37
39
63
61
28
15
64
40
42
5
6
41
19
62
25
56
10
21
17
11
50
7
58
8
12
36
57
18
43
47
44
27
14
35
23
22
60
54
32
59
24
16
48
52
26
31
51
29
13
38
34
3
55

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
21 0.15
22 0.15
25 0.4
5 0.14
7 -0.29
8 -0.29
9 0.42

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
005127C70000002E

>  <PUBCHEM_MMFF94_ENERGY>
3.3419

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.3

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 76 18264492797497703621
124424 183 18202005417640943538
12897270 3 15697996314665652501
12932764 1 17988093295605442102
14128692 85 11023816288698522714
14390081 3 18343306937574595697
15775835 57 18409729551657933772
17834069 15 14490742408802342429
20651381 17 18187078434411999645
20653085 51 17772766982646517623
21028194 46 18341055129128784495
21293036 1 17489582381297681461
230 275 18335992969136360006
528716 315 10735882789597862096

>  <PUBCHEM_SHAPE_MULTIPOLES>
179.35
5.12
1.34
1.02
1.23
0.28
-0.14
-2.3
0.1
-0.44
0.07
0.05
-0.03
0.25

>  <PUBCHEM_SHAPE_SELFOVERLAP>
321.921

>  <PUBCHEM_SHAPE_VOLUME>
115.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
