5283324
 OpenBabel05082101313D

 23 22  0  0  0  0  0  0  0  0999 V2000
    2.7685   -0.9056   -0.5313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2199    0.0175    0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6772    1.4026    0.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1462   -1.0585    0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5059    1.8505   -0.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6860   -2.4408   -0.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6511    0.8922   -0.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3511    0.6029    0.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4645   -0.3608    0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5887    0.0234   -1.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0763   -0.2109    0.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4883    2.1341    0.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819    1.4139    1.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3685   -0.9988   -0.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7349   -1.0657    1.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1640    2.8444   -0.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8560    1.9567   -1.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5017   -2.7122    0.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8986   -3.1949   -0.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0676   -2.4830   -1.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9372    0.4831   -1.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1213    1.0249    1.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9943   -0.5521    1.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  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
M  END
>  <PUBCHEM_COMPOUND_CID>
5283324

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
21 0.15
22 0.15
23 0.06
5 0.14
7 -0.29
8 -0.14
9 0.5

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
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>
00509DFC00000030

>  <PUBCHEM_MMFF94_ENERGY>
18.0236

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
14128692 85 18263088862925171956
15310529 11 16298670481918537868
16714656 1 18261958423000546472
18185500 45 18118683450929095985
18342897 137 18411976945003803055
20211469 60 18411141290328395631
20645477 70 17184459362117278527
20651381 6 18193835070640236147
20871998 184 18343304781569728023
23552423 10 18044095884888437717
241688 4 18335415824279147865
66348 1 18410006611413811755

>  <PUBCHEM_SHAPE_MULTIPOLES>
179.35
3.58
2.25
0.78
1.72
0.57
-0.01
1.45
-0.13
-1.31
0.25
0.15
-0.07
-0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
327.812

>  <PUBCHEM_SHAPE_VOLUME>
113.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
