6420388
 OpenBabel05082101313D

 24 23  0  0  0  0  0  0  0  0999 V2000
   -3.5234   -0.3958    0.5349 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1262   -0.6020    0.2245 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2129    1.3652   -0.3104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8159    0.0935    0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0800   -1.0827   -0.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9109    1.3192   -0.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714    0.4785    1.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3912   -0.8540   -0.9692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2178    0.2084    0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4535   -0.5304    0.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6067   -1.3585   -1.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1285   -1.9582    0.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4179    1.0776   -1.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4562    2.1420   -0.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9184    1.7062   -1.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1818    1.0830    1.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6962    1.1177    1.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7954   -0.3960    1.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7978   -1.7620   -1.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4996   -0.0362   -1.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9539   -0.6832   -0.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6010   -1.4000   -0.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3673   -0.8365    1.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3208    0.1287    0.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 21  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6420388

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.41
10 0.06
2 -0.43
21 0.18
3 -0.57
4 0.23
8 0.28
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 3 acceptor
3 4 6 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
0061F7A40000001B

>  <PUBCHEM_MMFF94_ENERGY>
32.0143

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 8430316831191350307
12897270 3 10375863100145348166
12932764 1 18409724080170168558
15310529 11 18260824912458965833
15775835 57 18340211915622380332
17846911 113 17418372489112964419
19973954 147 18262237716155080397
20211469 26 16588022420218366003
20711985 344 11603919615745849430
21028194 46 18202282493901217126
23235685 24 17632577141059915971
29004967 10 9511452334185946174
369184 2 17967812760438451243
5084963 1 18413106164862414674
57812782 119 18186798071620854563

>  <PUBCHEM_SHAPE_MULTIPOLES>
197.91
5.3
1.23
1.08
1.49
0.15
0.07
-0.04
1.12
-0.06
-0.29
-0.34
0.1
0.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
358.001

>  <PUBCHEM_SHAPE_VOLUME>
129.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
