62424
 OpenBabel05082101303D

 18 17  0  0  1  0  0  0  0  0999 V2000
    2.4127   -0.7612    0.2481 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2440   -0.6748   -0.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7726    0.0465    0.2870 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6418   -0.0466   -0.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    1.5034   -0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2364   -0.0674    0.8090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3258   -1.7254   -0.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1122   -0.6807   -1.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4489    0.0121    1.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2906   -0.6300   -1.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6333    0.9735   -0.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2025    1.5895   -1.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0175    2.0742    0.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7156    2.0048    0.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2866    0.2405    0.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7211    0.6256    1.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1975   -1.0711    1.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0147   -1.9401    0.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  1  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
62424

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.41
18 0.18
3 0.23

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <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>
0000F3D800000008

>  <PUBCHEM_MMFF94_ENERGY>
4.697

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
12932741 1 17313374669263029239
139733 1 9655284977927807822
14390081 3 12463568461106170811
16714656 1 18270677563420649342
20096714 4 18199471145748312973
21040471 1 16845305937899791407
24536 1 18198891694514631651
29004967 10 18260827073059656834
5084963 1 18201427112667801143
5460574 1 8502372256381550486

>  <PUBCHEM_SHAPE_MULTIPOLES>
127.33
3.24
1.18
0.88
0.03
0.47
-0.03
-0.7
-0.65
-0.54
0.07
0.3
-0.07
-0.08

>  <PUBCHEM_SHAPE_SELFOVERLAP>
209.613

>  <PUBCHEM_SHAPE_VOLUME>
88.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
