6429308
 OpenBabel05082101313D

 22 21  0  0  1  0  0  0  0  0999 V2000
    1.2222    1.6432    0.4182 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5489    1.2750   -0.0208 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1378   -0.1471   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2505   -0.7287    0.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4828   -0.1184   -0.3106 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2205   -0.8599    0.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4671   -0.2970   -1.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7653   -0.7670    0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2434   -1.8074    0.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3767   -0.6318    1.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4204   -0.2375   -1.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2301   -1.9341    0.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0472   -0.7512    1.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2237   -0.4763    0.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4782    0.0584   -1.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7663    0.2542   -2.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4179   -1.3504   -1.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8804   -0.6218    1.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6387   -0.3056   -0.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7794   -1.8401   -0.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3456    2.0680   -0.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5893    1.3794    0.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 21  1  0  0  0  0
  2  5  1  0  0  0  0
  2 22  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  6  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 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
M  END
>  <PUBCHEM_COMPOUND_CID>
6429308

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
2
8
5
4
3
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.41
2 -0.68
21 0.18
22 0.4
3 0.23
5 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
00621A7C00000002

>  <PUBCHEM_MMFF94_ENERGY>
20.7653

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 18334299807514221551
14128692 85 17822296717350498482
18185500 45 18116992174248760122
20653091 64 18259983777684850784
20711978 78 17846779645613345413
21040471 1 17895479248847944498
23235687 12 17917426570596141831
23552423 10 17603586309433425563
23552449 11 18341609360356558659
24536 1 17632864113552554497
29004967 10 17203329987651345586
3248919 1 17561085838897977843
5084963 1 17385719188469937947

>  <PUBCHEM_SHAPE_MULTIPOLES>
162.62
3.37
1.41
1.05
1.91
0.67
0.32
-0.61
-0.33
-0.37
-0.21
-0.57
-0.2
0.08

>  <PUBCHEM_SHAPE_SELFOVERLAP>
284.721

>  <PUBCHEM_SHAPE_VOLUME>
109.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
