6429262
 OpenBabel05082101313D

 23 22  0  0  0  0  0  0  0  0999 V2000
    2.4379   -1.2948   -0.1116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6576   -0.9795    0.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8510   -0.4623   -0.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6250    0.1250    0.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5338    0.7006    0.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0753    0.6402   -0.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171    0.5473   -1.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2003   -0.0893   -0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.8129    0.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1994   -1.8232   -0.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0022   -1.3607    1.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5723   -0.1820   -1.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5735   -1.2820   -0.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0521    0.9607    1.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1524   -0.2872    1.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4920    0.9128   -0.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9415    1.6185    0.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7381    0.4712    1.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7471    1.1492   -1.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5921    0.9431   -1.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6262    0.5010    1.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9689    0.7498    0.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5801    1.8536    0.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  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 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  2  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  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
M  END
>  <PUBCHEM_COMPOUND_CID>
6429262

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
19 0.15
20 0.15
4 0.14
6 -0.29
7 -0.14
8 0.49
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

>  <PUBCHEM_CONFORMER_ID>
00621A4E00000029

>  <PUBCHEM_MMFF94_ENERGY>
12.0992

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.253

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 17918275359307946529
12932764 1 18060148668875888717
14325111 11 18413108364123001483
20711983 171 13190333531248194887
23552423 10 16371862931017670807
29004967 10 18261393390219893812
3248919 1 18113901610540929191
369184 2 17989208152934796371
42627469 27 18339089194465876177

>  <PUBCHEM_SHAPE_MULTIPOLES>
179.35
5.5
1.09
0.96
1.77
0.18
-0.01
-0.3
0.82
-0.12
0.02
-0.28
-0.15
0.1

>  <PUBCHEM_SHAPE_SELFOVERLAP>
328.428

>  <PUBCHEM_SHAPE_VOLUME>
114

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
