5324489
 OpenBabel05082101313D

 19 18  0  0  0  0  0  0  0  0999 V2000
    3.3365   -0.0349   -0.3027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9074   -0.6527   -0.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3352   -0.6304    0.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1750    0.6127    0.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1407    0.5134   -0.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1532    0.6828    0.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0686   -0.4909    0.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4037   -1.5322    0.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9368   -0.7672   -1.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3324   -0.5510    1.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8223   -1.5794    0.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7233    1.5446    0.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2012    0.3759   -0.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8538    1.4868    0.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0489    0.5446   -1.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5891    1.6445    0.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2070   -0.9791    1.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7168   -1.2287   -0.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7097    0.5384    0.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  2  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  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
  7 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5324489

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
12 0.15
16 0.15
19 0.4
2 0.14
4 -0.29
6 -0.29
7 0.42

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
1 5 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <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>
00513EC900000022

>  <PUBCHEM_MMFF94_ENERGY>
3.9353

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 17275102825399642849
14325111 11 18411135852999947699
15310529 11 16660634137951649602
16714656 1 18259701190269327805
20651381 32 18410851023569473911
29004967 10 18408887360253051834
5460574 1 9295292741695052155

>  <PUBCHEM_SHAPE_MULTIPOLES>
138.19
5.01
0.93
0.66
0.6
0.01
0.01
-0.06
-0.46
-0.17
0.02
-0.06
0
0.13

>  <PUBCHEM_SHAPE_SELFOVERLAP>
243.582

>  <PUBCHEM_SHAPE_VOLUME>
90.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
