62572
 OpenBabel05082101303D

 21 20  0  0  1  0  0  0  0  0999 V2000
   -0.9273    0.6096    0.5702 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2575   -1.6728    0.5949 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3322    2.2505   -0.4510 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4524   -0.9940    0.2129 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4019    0.4310    0.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5441   -0.9904   -1.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2383    1.2253    0.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7589    0.1817   -0.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5403   -1.0411   -0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3036   -1.5293    0.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3011    0.4225    1.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3277    0.9654    0.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4699   -0.5064   -1.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7131   -0.4931   -1.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5506   -2.0200   -1.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4635    0.9972   -0.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2076   -0.0065   -1.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3291   -2.5885    0.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3886   -1.2007   -0.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9406   -1.9518   -0.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9202   -0.9300    0.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2 18  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  1  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
62572

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
61
56
51
8
30
58
21
9
49
4
42
19
34
22
68
6
63
16
18
32
69
47
29
12
5
55
35
11
53
65
20
33
67
46
59
27
7
48
15
62
2
10
37
25
41
66
14
24
60
3
31
57
36
23
44
52
54
39
40
38
64
13
17
50
28
45
43
26

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.43
18 0.4
2 -0.68
3 -0.57
4 0.28
5 0.06
7 0.66
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 2 donor
1 3 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
0000F46C00000038

>  <PUBCHEM_MMFF94_ENERGY>
21.4581

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 17190948151357296870
18185500 45 18192149300287445203
20711978 78 16987698126672202724
20711985 344 17910396087036905965
21040471 1 17474099277403779049
23552423 10 18409729603677374871
241688 4 18340211769366320842
24536 1 16553939569875649688
29004967 10 18410282623328901833

>  <PUBCHEM_SHAPE_MULTIPOLES>
167.61
2.65
1.89
0.98
1.69
0.55
0.18
-1.04
0.22
-0.32
0.16
-0.34
-0.16
0.2

>  <PUBCHEM_SHAPE_SELFOVERLAP>
310.001

>  <PUBCHEM_SHAPE_VOLUME>
105.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
