6537503
 OpenBabel05082101313D

 23 22  0  0  1  0  0  0  0  0999 V2000
    0.0061    0.6059    0.0282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3799   -0.9394   -1.1014 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3762   -1.0241    1.0527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1897   -0.1722    0.0847 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1937   -0.1815   -0.0807 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3785    0.7832    0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3722    0.7913   -0.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7129    0.0540    0.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7128    0.0828   -0.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1732   -0.8398    0.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1687   -0.7913   -0.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3814    1.4728   -0.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2627    1.4039    1.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3870    1.4182    0.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2339    1.4730   -1.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9014   -0.4963   -0.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5288    0.7717    0.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7454   -0.6535    1.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7379   -0.5564   -1.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9192   -0.5376    0.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5199    0.8170   -0.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9526   -1.8010   -0.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9383   -1.8698    0.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2 22  1  0  0  0  0
  3  5  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  1  0  0  0
  5  7  1  0  0  0  0
  5 11  1  6  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6537503

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.56
2 -0.68
22 0.4
23 0.4
3 -0.68
4 0.56
5 0.56

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 8 hydrophobe
1 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
0063C11F00000005

>  <PUBCHEM_MMFF94_ENERGY>
2.5821

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.597

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 16443069404445499660
10857977 72 14345799365806634157
11062470 55 18410014338059736841
12932741 1 15625931088386456455
12932764 1 18339347621920128017
14325111 11 18202005400044368957
14390081 3 18411417323476320128
15310529 11 18113892724253587201
170605 34 18334580144060653314
190213 19 18411421712911550660
21293036 1 17561365084396239281
23235685 24 17676205792620366256
29004967 10 17022623056871678449
5460574 1 10231755582817753497

>  <PUBCHEM_SHAPE_MULTIPOLES>
167.61
6.04
0.94
0.81
0.01
0.03
-0.01
-0.7
-0.04
-0.02
0.01
0.01
0.2
-0.33

>  <PUBCHEM_SHAPE_SELFOVERLAP>
300.405

>  <PUBCHEM_SHAPE_VOLUME>
107.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
