519845
 OpenBabel05082101313D

 24 23  0  0  1  0  0  0  0  0999 V2000
   -0.3158   -1.7094   -1.2058 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5398   -0.0389   -0.6396 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2202    1.0081    1.3908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7749   -1.5818    0.1391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8122   -0.4539    0.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2623    0.8931   -0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4366   -1.2694    1.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3248    1.9798   -0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1010    0.0404    0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1923    1.1319   -1.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2309   -2.5312    0.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1842   -0.3662    1.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6677   -0.7202   -0.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5632    1.3439    0.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8626    0.8407   -1.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1953   -2.0568    0.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1325   -1.2116    2.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1658    1.7391   -0.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7126    2.0990    0.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9115    2.9417   -0.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3261   -2.4396   -1.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1145    1.3162   -0.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5274    1.9988   -1.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4466    0.9550   -2.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 21  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  1  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  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>
519845

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
9
18
79
50
45
52
67
72
77
2
59
19
51
71
60
16
40
24
74
41
62
15
80
53
3
66
57
54
4
22
35
58
69
47
12
5
55
28
56
76
70
64
30
8
33
10
14
63
11
43
73
21
42
75
27
78
61
65
32
23
17
49
68
37
6
44
29
7
36
38
26
46
34
20
13
48
1
25
39
31

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
10 0.28
2 -0.43
21 0.4
3 -0.57
4 0.28
7 0.06
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 3 acceptor
1 8 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>
0007EEA50000004F

>  <PUBCHEM_MMFF94_ENERGY>
26.334

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
100427 49 17183354348282026341
12423570 1 10715545784096193610
137420 1 12043812463988385530
15557651 10 18127151837862366275
16945 1 18263376930418147538
17834069 17 15142114112197932900
19837323 101 17971214713776061148
20511035 2 18192977245501811779
20653085 51 17970660500050059180
21040471 1 18337943511364551265
21922407 69 17023177253824071721
24536 1 17678156364797440018
430814 3 18041003920625830981
5084963 1 18335132051568812603
535629 181 17831027092750790438

>  <PUBCHEM_SHAPE_MULTIPOLES>
188.19
2.76
2.03
1.19
0.46
0.02
0.05
-1.82
-0.33
0.57
-0.25
-0.53
0.06
-0.27

>  <PUBCHEM_SHAPE_SELFOVERLAP>
351.352

>  <PUBCHEM_SHAPE_VOLUME>
117.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
