643820
 OpenBabel05082101313D

 29 28  0  0  0  0  0  0  0  0999 V2000
   -1.1454    1.7306    0.3496 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5451   -0.6838    1.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3933   -1.6958    1.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6844    0.1519   -0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9464   -1.0375    0.8641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5307   -0.6463   -0.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5463   -0.4522   -1.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0814    1.3392   -0.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8859    0.0093   -0.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9483   -0.8174   -1.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2063    2.1019    0.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4172   -0.0379    1.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4850   -1.2210    1.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3738   -2.2699    1.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5693   -2.4307    0.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4787   -0.8513    1.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2333   -1.4762   -1.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5900   -0.4809   -0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5071    0.1180   -2.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2349    1.8328   -1.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6360   -0.7225   -0.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1847    0.3498    0.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9538    0.8498   -0.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7196    0.1478   -2.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0597   -1.4481   -1.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6826   -1.3175   -2.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3214    3.1806    0.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4413    1.8934    1.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4682    2.3058   -0.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  2  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  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
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
643820

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
10 0.14
11 0.42
16 0.15
2 0.14
20 0.15
29 0.4
3 0.14
4 -0.28
5 -0.29
6 -0.28
7 0.14
8 -0.29
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 7 hydrophobe
3 6 9 10 hydrophobe
4 2 3 4 5 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0009D2EC0000004E

>  <PUBCHEM_MMFF94_ENERGY>
27.7561

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.38

>  <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18410302388668158149
10702982 57 17757578268917329660
12423570 1 9794578983577941626
14761567 1 18041275564485782658
14817 1 8023995736651814840
15775835 57 17095528430462423846
16945 1 18409453561459818859
18185500 45 18191009123798287697
20711978 78 17549845711351406370
22802520 49 18127151700687299590
241688 4 18342746173812490256
2748010 2 17974293419200539555
4369600 1 18409443713189492818
5084963 1 17489596666243136439
535629 181 18341896298510590526
549884 4 18337668723699510245
68250623 7 17763481516534512302

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
3.08
1.92
1.36
0.63
0.84
0.33
-0.24
0.86
-0.1
-0.6
-0.22
-0.45
-0.12

>  <PUBCHEM_SHAPE_SELFOVERLAP>
415.755

>  <PUBCHEM_SHAPE_VOLUME>
135.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
