6536892
 OpenBabel05082101313D

 30 29  0  0  0  0  0  0  0  0999 V2000
    2.1572    2.0176    0.4210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5507   -2.0598    0.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9148   -1.6605    0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5882   -1.1829    0.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3089   -0.2563    0.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0344    0.8825   -0.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2588   -1.6645   -1.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0324   -0.0585    0.7806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4608    2.2588    0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2212    0.8474   -1.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1579    0.7959    0.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2963    0.0802   -0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6000   -2.0051    1.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3404   -3.1112    0.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9361   -1.8151   -0.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6780   -2.3403    0.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8801   -0.1737    1.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1507   -2.2617   -0.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4348   -0.8679   -1.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5766   -2.3408   -1.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5269    0.3155    1.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0346    2.2325    1.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0909    2.7182   -0.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5856    2.8956    0.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2813    1.3919   -1.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7800    1.3550   -2.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9993   -0.1463   -1.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2087    0.6455   -0.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -0.9111    0.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1978    0.0825   -1.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  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 17  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6536892

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 0.14
11 0.49
12 0.06
17 0.15
2 0.14
21 0.15
3 0.14
4 -0.28
5 -0.29
6 -0.28
7 0.14
8 -0.14
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
8

>  <PUBCHEM_CONFORMER_ID>
0063BEBC00000050

>  <PUBCHEM_MMFF94_ENERGY>
27.9324

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.305

>  <PUBCHEM_SHAPE_FINGERPRINT>
100427 49 17328862609105795987
13618510 140 18195244416993380393
13839132 238 18410016498444072207
15775835 57 17968377849027240120
16945 1 18337951306619709562
17844478 74 18263661695545685067
19973954 147 18338236080294586896
21028194 46 18341331175440860792
21501502 16 18409164385633574822
21524375 3 18262231110711591867
21947302 44 18341610361205439822
22802520 49 18342186578323342486
23402539 116 18194673989533662167
23559900 14 18341619175554309366
25 1 18124321510190750652
2748010 2 18335424508929886399
5084963 1 18262516017361676402
54338 74 17533770769959997603
549884 4 17911515402795936917

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
4.27
2.43
1.04
1.2
0.04
-0.3
1.91
-0.05
-0.66
0.21
-0.02
-0.04
0.48

>  <PUBCHEM_SHAPE_SELFOVERLAP>
456.754

>  <PUBCHEM_SHAPE_VOLUME>
149.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
