589365
 OpenBabel05082101313D

 53 52  0  0  0  0  0  0  0  0999 V2000
   -0.5613    0.0582    0.0635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7955   -1.8893   -0.0086 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6891   -0.3063   -0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3611    0.4521   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9162    0.6100   -0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1721   -0.5120   -0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2764   -0.0939   -0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8429    0.2453    0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4358    0.5241   -0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7691   -0.2263   -0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2524   -0.4478    0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9526    0.7427   -0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4612    0.8681    0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6427   -0.6933    0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9056    0.2739    0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2847   -0.0064   -0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7231   -0.6693    0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7819    0.1165    0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4635    0.9537    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7269   -0.9215   -0.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7413   -0.9958    0.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2936    1.1247   -0.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3271    1.0767    0.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8599    1.2348    0.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8646    1.2964   -0.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2497   -1.1963    0.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1964   -1.1239   -0.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3584   -0.6904   -0.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3191   -0.7987    0.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7648    0.9520   -0.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8050    0.8551    0.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3586    1.1557   -0.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3953    1.1885    0.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8171   -0.8778   -0.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8340   -0.8723    0.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2880   -1.1051   -0.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3420   -1.0980    0.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9003    1.3772   -0.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8919    1.4061    0.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3618    1.4986    0.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4645    1.5340   -0.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6847   -1.3714    0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6585   -1.2883   -0.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8220    0.9388   -0.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8412    0.8753    0.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3343   -0.6544    0.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8204   -0.5306    0.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9255   -0.5052   -0.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6165    0.8221    0.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4616    1.5973   -0.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4333    1.5919    0.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4056    0.3969    0.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 17  1  0  0  0  0
  2 17  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 13  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 14  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 15  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 16  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 18  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 17  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 19  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
589365

>  <PUBCHEM_CONFORMER_RMSD>
1.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
14 0.28
15 0.06
17 0.66
2 -0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 18 hydrophobe
1 19 hydrophobe
1 2 acceptor
3 10 12 16 hydrophobe
3 9 11 15 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <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>
0008FE3500000002

>  <PUBCHEM_MMFF94_ENERGY>
-0.5895

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.386

>  <PUBCHEM_SHAPE_FINGERPRINT>
106641 1 14273455881465271427
11315181 36 17561088037900173770
14123256 10 17918275342608079737
14251764 46 18410573989446418436
14251920 1 18410856555350129529
14344974 52 17489299832383994043
15510794 2 18409453587451876714
155225 1 18411138034659036065
18335252 98 11241963776679407984
21095086 128 8646774391755247652
21150785 3 15554448496148851069
21362267 313 18188766124425430808
21792934 111 17989481949544399136
22224240 67 14851606592110427321
232437 2 18409448089539770723
23521765 1 18341895194640646151
23581129 1 18409449184756249285
33684 2 18410855460133443040
4325135 7 10519987067165960272
59521099 67 12679173934845978554
59521270 166 12175628357231947985
67123 10 18410855468718096391
8209 1 18411138038916742276

>  <PUBCHEM_SHAPE_MULTIPOLES>
379.27
41.5
1
0.61
10.33
0.19
0
-12.54
0.08
-0.49
0
0.02
-0.01
0.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
689.053

>  <PUBCHEM_SHAPE_VOLUME>
242.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
