7765
 OpenBabel05082101303D

 22 21  0  0  0  0  0  0  0  0999 V2000
    0.7779   -0.0637    0.6882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0359    0.3262   -0.7745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3104    0.8054    0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2354    2.1781   -0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6887   -0.2361   -0.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6003   -0.9594   -0.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7991   -1.1674    0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5544   -0.8831    0.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9471    0.9221    1.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6699    2.1994   -1.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9886    2.5199    0.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5833    2.9065   -0.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1892   -0.6599   -1.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1566    0.7120   -0.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1508   -1.2294   -1.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8283   -1.7195   -0.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5241   -1.3185   -0.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3207   -0.7632    0.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3915   -2.1402    0.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2060   -1.7631    0.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0262   -0.8803    1.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1826    0.0125    0.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  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  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7765

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
5
3
10
11
6
12
8
2
7
14
13
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.56
2 -0.56
3 0.56
5 0.28
6 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 2 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <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>
00001E5500000005

>  <PUBCHEM_MMFF94_ENERGY>
14.9435

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.187

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 15502374551668472723
137420 1 11149291821231598145
14390081 3 8574717896638337575
16714656 1 18196652895482633356
20711978 78 18122614222320689341
20711985 344 18121764054750458496
21040471 1 17547849655687160232
23552423 10 18260551069950499830
23552449 1 18196368131088624552
29004967 10 18339077193651874970

>  <PUBCHEM_SHAPE_MULTIPOLES>
152.9
3.44
1.75
0.83
0.59
1.06
-0.01
-2.35
0.26
0.22
0.01
-0.18
-0.06
0.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
270.392

>  <PUBCHEM_SHAPE_VOLUME>
100.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
