6436486
 OpenBabel05082101313D

 26 25  0  0  0  0  0  0  0  0999 V2000
   -1.3652   -0.5941    1.1135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2341    0.3507   -0.8671 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4229    1.0722    0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3174   -0.1657    0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0410    0.7181    0.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4516    0.5880    0.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0698    0.9486   -0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7449   -1.2116   -0.9217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8288   -1.7032    0.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5767   -0.0030   -0.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3948    1.5638   -0.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8585    1.7914    0.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3110    0.1350   -0.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4488   -0.6042    1.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9734    0.2680    1.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8892    1.4071    0.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0169    1.4470   -1.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4794   -2.0091   -1.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5108   -0.7805   -1.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8459   -1.6808   -0.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5461   -2.5261    0.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0869   -2.0317    0.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6391   -1.5340   -0.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0509    0.7773    0.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6237   -0.9630   -0.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1274   -0.0971   -1.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  2  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  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
M  END
>  <PUBCHEM_COMPOUND_CID>
6436486

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.56
10 0.28
15 0.15
17 0.15
2 -0.56
3 0.14
5 -0.29
6 0.7
7 -0.29
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
1 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
006236860000001C

>  <PUBCHEM_MMFF94_ENERGY>
20.1675

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.261

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 16988559121570500809
12932741 1 18261396693039389896
12932764 1 17240484732001290080
14251717 144 18131347492624468654
14325111 11 18409162225396679357
14390081 3 8862946039670409816
15775835 57 17313099752801567322
18186145 218 18335130965127014949
18342897 137 18410578400520503110
20201158 50 18341615897697904662
20279233 1 18410294731210915800
20645476 183 16660371389159164778
20653085 51 17967814963867840125
20711983 171 14924211682524524447
20711985 344 18048324345043549228
21293036 1 18186799184075425949
23552423 10 17968663851215842512
3248919 1 18412550924660392736
369184 2 16128657435658839496

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
5.46
1.41
0.93
0.05
0.44
0.01
0.48
-1.36
-0.43
0.06
0.19
0.14
0.51

>  <PUBCHEM_SHAPE_SELFOVERLAP>
353.602

>  <PUBCHEM_SHAPE_VOLUME>
124.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
