6430713
 OpenBabel05082101313D

 14 13  0  0  0  0  0  0  0  0999 V2000
   -1.6021    0.9227   -0.3695 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6614   -1.3328    0.0692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0752    0.9184    0.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9043   -0.1275    0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2420    0.3963   -0.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1303   -0.7771   -0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3784    1.9113    0.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2853    0.7374    1.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8707   -0.4356   -0.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0992    1.0830   -1.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7395    0.9070    0.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6458   -1.4741   -0.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2077   -0.8419   -0.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9465   -1.0675    0.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  2  4  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6430713

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
11
9
10
6
2
4
8
3
5
7

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.46
2 -0.57
3 0.29
4 0.45
5 0.06
6 0.23

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
00621FF90000000B

>  <PUBCHEM_MMFF94_ENERGY>
9.7969

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18334574654944892621
139733 1 10809345524978236609
16714656 1 18339083807885744967
20096714 4 18263083232038397980
21040471 1 18195520394374665073
24536 1 18193822769901340685
29004967 10 16487260979952171044
5460574 1 9295293836927640837

>  <PUBCHEM_SHAPE_MULTIPOLES>
121.46
2.94
1.27
0.73
0.07
0.15
-0.01
0.05
0.48
-0.28
-0.03
-0.02
-0.11
0.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
202.207

>  <PUBCHEM_SHAPE_VOLUME>
84.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
