5364517
 OpenBabel05082101313D

 22 21  0  0  0  0  0  0  0  0999 V2000
    1.6844   -1.4852    0.4896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3094    0.7901   -0.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2727   -0.3231   -0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5284    1.2966    0.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6974    0.7269   -0.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8104    1.2687    0.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5282   -1.5177    0.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4466   -0.7564   -0.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7177    0.5115   -1.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9194    1.6325   -0.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9782    0.0559    0.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8680   -0.6387   -1.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0882    1.7185    1.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5723    1.3031   -1.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7368    0.8689   -0.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2932    1.6686    1.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2616   -2.1999    0.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8307   -1.2560    1.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0293   -2.1003   -0.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1846   -1.1089   -1.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4902   -1.0170   -1.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5918   -1.2909    0.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  2  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  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
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5364517

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
13 0.15
16 0.15
2 0.14
22 0.4
4 -0.29
5 0.14
6 -0.29
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
1 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <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>
0051DB250000002F

>  <PUBCHEM_MMFF94_ENERGY>
9.5807

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18187933948705246444
15310529 11 16951711085283079540
18185500 45 17975414616155311090
20201158 50 18411132575876824767
20651381 6 18198064677139879974
20711978 78 17917712443555956325
22082395 3 18266744584563890241
23235687 12 17603860160753463237
23552333 60 18342466936429221336
23552423 10 18334018314972455005
24536 1 17987801787178744660
29004967 10 18129103488171118105
66348 1 18339645654133090223

>  <PUBCHEM_SHAPE_MULTIPOLES>
158.77
2.83
1.76
0.88
0.58
0.3
-0.03
0.71
-0.27
-0.18
0.32
-0.07
-0.04
0.16

>  <PUBCHEM_SHAPE_SELFOVERLAP>
284.674

>  <PUBCHEM_SHAPE_VOLUME>
102.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
