7918
 OpenBabel05082101303D

 13 12  0  0  0  0  0  0  0  0999 V2000
   -0.0001   -0.0004   -0.7345 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3662   -1.1229    0.7742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3658    1.1233    0.7740 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1470   -0.2249   -0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1468    0.2246   -0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1504    0.8333   -0.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1509   -0.8330   -0.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0823    0.6437    0.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7722    1.8163   -0.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3603    0.8038   -1.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3631   -0.8013   -1.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0816   -0.6446    0.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7721   -1.8165   -0.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7918

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
6
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.3
2 -0.57
3 -0.57
4 0.66
5 0.66
6 0.06
7 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 3 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <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>
00001EEE00000005

>  <PUBCHEM_MMFF94_ENERGY>
22.052

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

>  <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 17417536933184667237
20096714 4 18341902874295606380
21040471 1 17486500295486216337
23552333 60 18260818315489549435
24536 1 17988075578363913325
29004967 10 17095245834351425757
5460574 1 9222962464478462175

>  <PUBCHEM_SHAPE_MULTIPOLES>
126.45
2.95
1.1
0.82
0
0
-0.03
0
0.24
0
-0.22
0
0
-0.46

>  <PUBCHEM_SHAPE_SELFOVERLAP>
234.839

>  <PUBCHEM_SHAPE_VOLUME>
79.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
