6971248
 OpenBabel05082101313D

 16 15  0  0  1  0  0  0  0  0999 V2000
   -1.8877    0.6414    0.0512 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1113   -0.6477   -0.4863 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9291    0.6303   -0.7130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8813   -1.6336    0.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1940    1.3941    0.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2280   -0.3846    0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0949   -1.1257   -1.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8831    0.3850   -1.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3859    1.2895   -1.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9561   -1.2968    1.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8919   -1.8007    0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3715   -2.6041    0.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8192    0.8199    1.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2736    1.6761    1.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7344    2.3193    0.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6585   -1.2380    0.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  6  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  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
M  END
>  <PUBCHEM_COMPOUND_CID>
6971248

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
16 0.06
2 0.06
6 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 4 hydrophobe
1 5 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
006A5F7000000006

>  <PUBCHEM_MMFF94_ENERGY>
4.1473

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.224

>  <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 14093704292993337206
139733 1 10590030338421447791
20096714 4 18271531991050038741
21040471 1 18192719061974439596
24536 1 17530690926358324631
29004967 10 17098079142630156802
5943 1 13669987142117454686

>  <PUBCHEM_SHAPE_MULTIPOLES>
117.61
1.86
1.61
0.82
0.32
0.6
-0.04
-0.85
0.18
-0.22
0.28
-0.19
-0.01
0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
207.37

>  <PUBCHEM_SHAPE_VOLUME>
77.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
