522214
 OpenBabel05082101313D

 26 25  0  0  1  0  0  0  0  0999 V2000
    1.0169   -0.0766    0.7102 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006   -1.4679   -0.8239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2774    0.2752    0.2926 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5574   -0.5576    0.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0376   -0.5455   -0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2955    1.4895   -0.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3012   -0.2101    0.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8169    0.2390    0.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2980    0.5307   -1.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3681    0.3235    1.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2119    0.6065    1.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6325   -0.9583   -0.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5063   -1.4250    0.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4415    1.1940   -1.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0845    2.1960   -0.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3483    2.0366   -0.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012   -1.2755   -0.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7462    0.7197    1.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6844   -0.4291    0.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0119    1.0064   -0.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2932    0.5095   -1.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6006    0.0995   -1.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0087    1.5784   -1.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3693    0.2204    0.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3382   -0.2162    1.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1914    1.3796    1.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  1  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  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
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
522214

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
3 0.06
5 0.66
7 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 6 hydrophobe
1 8 hydrophobe
3 7 9 10 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>
0007F7E600000007

>  <PUBCHEM_MMFF94_ENERGY>
13.2497

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18408328791440591787
10857977 72 18408604785954643377
11031198 65 15697722609606598728
11062470 55 15791733009881253547
12932764 1 18272927202670605830
14325111 11 17775566446398372347
14390081 3 17846500305335263369
15775835 57 18343579655250179026
18186145 218 17203619167751795656
20645464 45 17632290207322222930
20645477 70 15051463664997129533
21028194 46 18340769251963498186
23235685 24 17203602705384736832
23402539 116 18114168740828024823
29004967 10 15123511423586160406
3248919 1 18041000639349827699
5084963 1 18335708191408939450
528886 8 14476954588703247790

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
5.59
1.13
1.03
1
0.38
0.08
0.12
-1.49
0.21
0.23
-0.57
-0.07
-0.28

>  <PUBCHEM_SHAPE_SELFOVERLAP>
358.212

>  <PUBCHEM_SHAPE_VOLUME>
124.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
