11584
 OpenBabel05082101303D

 15 14  0  0  0  0  0  0  0  0999 V2000
   -0.3185    0.8070   -0.5685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5962   -1.3419    0.2326 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7590    1.2745    0.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.2359   -0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7223    0.1540    0.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4654    0.1704    0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9312   -0.8280   -0.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2451    2.1197   -0.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3510    1.6217    1.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2924    0.1556    1.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8850    0.4508   -0.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5373    1.0014    0.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0382   -0.6735    0.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520   -1.6088   -0.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4372   -0.8694   -1.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11584

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
38
42
32
35
37
2
43
29
22
34
30
13
10
15
41
16
23
40
24
21
20
12
8
27
17
9
33
36
18
3
11
6
5
25
39
26
4
7
14
28
31
19

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
10 0.15
14 0.15
15 0.15
2 -0.57
3 0.42
4 0.66
5 -0.29
6 0.06
7 -0.3

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <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>
00002D400000002A

>  <PUBCHEM_MMFF94_ENERGY>
23.2166

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9511460026456509836
16714656 1 18187932741819215126
20096714 4 18339077193688824145
21040471 1 18337390538504100841
24536 1 18195233636429716880
29004967 10 18343301470271067152
5460574 1 9223232952960510449

>  <PUBCHEM_SHAPE_MULTIPOLES>
132.32
2.88
1.24
0.7
0.77
0.02
0.01
-0.28
-0.07
-0.24
-0.03
-0.08
0.02
0.18

>  <PUBCHEM_SHAPE_SELFOVERLAP>
244.843

>  <PUBCHEM_SHAPE_VOLUME>
83.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
