520125
 OpenBabel05082101313D

 24 23  0  0  1  0  0  0  0  0999 V2000
    1.1635   -1.7500    0.9492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6228   -0.9261    0.0765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1368   -0.3477   -1.5890 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7153    0.5566    0.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5998   -0.4661    0.7243 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1257    1.9603    0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5341    0.1955   -0.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3991   -0.5727   -0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6740    0.0190   -0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3057    1.3312    0.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4011    0.5578    1.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0782   -0.1678    1.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5461    2.0613   -0.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9342    2.6987    0.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4974    2.2300    1.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4374    0.8181   -0.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8765   -0.8425   -0.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0190    0.3902   -1.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5069   -2.0931    0.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    0.1348   -1.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5794   -0.3904    0.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1899    1.9729    0.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9018    1.1865    1.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5734    1.8763   -0.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 19  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  1  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
520125

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
10
68
71
42
62
29
26
59
53
45
21
65
58
36
19
34
9
40
32
51
23
49
70
30
35
1
54
38
60
46
20
48
72
64
27
5
24
17
61
4
8
55
43
41
6
57
50
14
11
73
56
13
18
12
67
33
28
16
3
22
47
31
25
15
63
66
39
37
7
44
69
52

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.68
19 0.4
2 -0.43
3 -0.57
5 0.34
8 0.66
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
0007EFBD00000044

>  <PUBCHEM_MMFF94_ENERGY>
24.2969

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 13768210544389996285
12423570 1 13161585073126149994
14390081 3 18412822521053917521
15775835 57 18335991869820359233
16945 1 18342178898731770257
19973954 147 18271249451016611601
20653085 51 18057904591308244584
21040471 1 17970062464355646874
29004967 10 15140683561712853157
5084963 1 17275106158436754367

>  <PUBCHEM_SHAPE_MULTIPOLES>
188.19
3.48
1.61
1.06
1.26
0.47
0.2
0.74
0.2
-0.2
-0.38
-0.27
-0.24
-0.26

>  <PUBCHEM_SHAPE_SELFOVERLAP>
351.403

>  <PUBCHEM_SHAPE_VOLUME>
118.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
