5364230
 OpenBabel05082101313D

 22 21  0  0  0  0  0  0  0  0999 V2000
    2.9753   -0.1146    0.4164 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5927    0.1333    0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9543    0.8105    0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5205    1.0612   -0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3185   -0.6380    0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8168    0.7169   -0.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8337   -0.7200    0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9672   -1.2493   -0.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5376   -0.7399   -0.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4464   -0.2239    1.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437    1.2014   -0.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0174    1.6536    0.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2623    2.0709   -0.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8833   -1.4061   -0.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0236   -0.8534    1.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5429    1.4659   -0.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1784   -1.7155    0.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1745   -0.5382   -0.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3153    0.0138    0.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2319   -1.9857   -0.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9503   -1.7247   -0.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8033   -0.9757   -1.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  8  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 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  7  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
  8 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5364230

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
24
23
15
5
26
12
14
16
21
27
19
13
17
4
10
11
29
30
25
28
2
18
3
20
6
7
8
22
9

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.56
13 0.15
16 0.15
2 0.14
3 0.28
4 -0.29
5 0.14
6 -0.29
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
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>
0051DA0600000017

>  <PUBCHEM_MMFF94_ENERGY>
12.9877

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 16988552511763596776
14325111 11 18410573976614458944
14390081 3 9079113353942672639
177051 138 18342177764860573047
20201158 50 18408887334325408154
20211469 26 18272649048041108159
20281407 28 18411985775498813571
20653085 51 11170178822970585621
20711978 1 18408605872291504676
21293036 1 15213306343339933085
22485316 2 18343297093815534415
23552423 10 18114184107582725700
29004967 10 18060697269465101312

>  <PUBCHEM_SHAPE_MULTIPOLES>
158.77
6.16
1.23
0.67
1.19
0.07
-0.02
2.6
0.11
-0.24
-0.11
-0.07
0.02
0.31

>  <PUBCHEM_SHAPE_SELFOVERLAP>
281.007

>  <PUBCHEM_SHAPE_VOLUME>
104.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
