11251
 OpenBabel05082101303D

 16 15  0  0  0  0  0  0  0  0999 V2000
   -0.9876   -1.1179   -0.6996 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6969    0.2488    0.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5522   -1.0081    0.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3006    1.2335   -0.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7293   -0.1241   -0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8328    0.7678    0.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6581    0.7147    1.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6576   -1.5082   -0.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -0.7648    0.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1060   -1.7267    1.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7028    2.1494   -0.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3340    0.8048   -1.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3193    1.5103   -0.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8587    0.7283    1.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7947    0.4241    0.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6653    1.7935    0.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11251

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
5
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
2 0.06
5 0.45
6 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
3 2 3 4 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>
00002BF300000002

>  <PUBCHEM_MMFF94_ENERGY>
5.0381

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 10879406453171091994
16714656 1 18051415063417519574
20096714 4 18337120041416572857
21040471 1 17988648445602588329
24536 1 18041831930206515649
29004967 10 17677335991821043018
5943 1 14211293084444134246

>  <PUBCHEM_SHAPE_MULTIPOLES>
117.61
2.21
1.32
0.83
0.41
0.1
0.03
0.14
-0.27
-0.38
0.19
0.03
-0.03
-0.45

>  <PUBCHEM_SHAPE_SELFOVERLAP>
208.769

>  <PUBCHEM_SHAPE_VOLUME>
77.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
