16324
 OpenBabel05082101303D

 21 20  0  0  0  0  0  0  0  0999 V2000
    0.6963   -1.2670   -0.3247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0602    0.8484    0.2005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7158   -0.0636    0.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5994   -1.0307    0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8271    1.0835   -0.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2555   -0.3426    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0073   -1.0080    0.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4800    0.3040   -0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2746    1.4760    0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6635   -0.6136    0.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5461    0.3392    1.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8152   -1.4789   -0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5389   -1.8264    0.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7882    1.5907   -0.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0589    1.8478   -0.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7947    0.7265   -1.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9795   -1.0294    1.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6727   -1.8111   -0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9269    0.3056   -1.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5955    2.3983   -0.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8697    1.5454    1.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  2  0  0  0  0
  8 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>
16324

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
80
85
60
4
82
37
73
90
18
66
59
79
19
13
93
67
2
89
25
88
34
81
68
24
87
42
14
41
49
29
15
65
33
53
28
91
94
58
22
20
44
46
57
84
32
74
5
45
52
77
8
64
36
38
78
30
6
43
56
47
3
39
75
26
10
72
69
86
92
96
9
55
23
35
54
83
7
48
95
61
11
76
17
51
50
40
21
16
70
63
71
12
62
27
31

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
19 0.15
2 -0.57
20 0.15
21 0.15
4 0.06
6 0.66
7 0.42
8 -0.29
9 -0.3

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 5 hydrophobe
1 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
00003FC400000055

>  <PUBCHEM_MMFF94_ENERGY>
23.3171

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17458352969808774481
12897270 3 18342179963888992860
12932764 1 18335146392412009243
14325111 11 18410575114743693737
14390081 3 18410854382265560745
19973954 147 18408888412499219453
21040471 1 18267585895689867554
23402655 69 18270387309926691269
23552423 10 18334296482787573738
29004967 10 17894638070923520962
3248919 1 17346883329633161735

>  <PUBCHEM_SHAPE_MULTIPOLES>
173.48
4.59
1.46
0.69
1.08
0.13
0
1.22
0.06
-0.32
0.01
0.09
0.04
0.28

>  <PUBCHEM_SHAPE_SELFOVERLAP>
323.816

>  <PUBCHEM_SHAPE_VOLUME>
108.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
