21885377
 OpenBabel05082101323D

 28 28  0  0  1  0  0  0  0  0999 V2000
    0.4244    0.4639    0.0930 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6140    2.3933    0.0378 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4449   -0.9514   -0.1884 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5772   -1.6190    0.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9108   -1.5249    0.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8995   -0.8735    0.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9721   -1.2108   -0.8537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7692    0.3499   -0.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5714    1.1739   -0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1703    0.2986   -1.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5801    0.9280    0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6672    0.5721    0.9861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6060   -1.0877   -1.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338   -1.6339    1.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6876   -2.6648    0.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2157   -1.1726    1.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8365   -2.6180    0.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2605   -0.5645    1.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6614   -1.5481    0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9124   -1.7045   -0.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6750   -1.6320   -1.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6714    0.0723   -1.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6696    0.9666   -0.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9693    0.4721   -1.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2967    0.7984   -1.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9615    1.7353    0.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9119    1.0752    1.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3340   -0.2115    0.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  6  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  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  2  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
21885377

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
73
69
14
82
74
98
31
96
5
83
51
84
64
88
17
20
78
68
58
65
97
21
22
95
43
76
8
9
93
30
90
29
39
6
56
19
92
86
38
91
85
35
94
24
87
71
25
32
53
62
7
81
55
89
26
70
45
28
44
41
59
48
16
61
15
13
57
63
10
49
3
46
67
18
54
79
75
47
40
2
4
42
77
72
66
36
52
80
12
11
27
34
50
23
60
37
33

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 0.14
11 -0.29
12 -0.3
2 -0.57
26 0.15
27 0.15
28 0.15
3 0.28
8 0.06
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 12 hydrophobe
1 2 acceptor
4 5 7 10 11 hydrophobe
6 1 3 4 6 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
014DF1C100000045

>  <PUBCHEM_MMFF94_ENERGY>
19.7149

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.329

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18261384508459874834
10857977 72 16153715310388717167
10980938 120 18336830796849142642
12696612 119 18408608054240093813
12932764 1 18113894961683732727
13380535 21 18261122914543911774
14144814 61 18411976944924792123
15775835 57 18409455794864067685
16945 1 18336537244545747422
17357990 137 17916600738658516729
17844478 74 17603873260614556549
18511873 20 18272653411247878443
19973954 147 18266455597367229350
20653085 51 18201167640708340515
207724 885 18339638928119229315
21501502 16 18337672034924259391
23552423 10 18264762327969839094
23557571 272 16773223127882340195
23559900 14 18339653339016467492
2748010 2 18119808260003909774
5084963 1 18339060679682145319
63268167 104 18335975385403106525
74978 22 18341046401728956182

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
5.22
1.91
0.92
1.94
0.41
0.04
0.87
-0.79
-0.73
-0.09
0.5
-0.07
-0.57

>  <PUBCHEM_SHAPE_SELFOVERLAP>
460.511

>  <PUBCHEM_SHAPE_VOLUME>
139.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
