642039
 OpenBabel05082101313D

 18 17  0  0  0  0  0  0  0  0999 V2000
    2.9222   -0.2050    0.8482 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1794    0.2856   -1.2522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8997   -0.0826    0.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5937    1.2747    0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7440   -1.1691   -0.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4702    0.0266   -0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6413   -0.1409    0.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9647    0.0107   -0.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8754   -0.3212    1.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0390    2.0576    0.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6795    1.5743   -0.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6033    1.2405    0.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8471   -0.9824   -1.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2780   -2.1523   -0.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7473   -1.2125    0.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3732    0.2663   -1.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5911   -0.3819    1.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8251   -0.1152    0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 18  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  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  7  2  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
642039

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.65
16 0.15
17 0.15
18 0.5
2 -0.57
3 0.14
6 -0.29
7 -0.14
8 0.71

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
3 1 2 8 anion
3 3 4 5 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0009CBF700000002

>  <PUBCHEM_MMFF94_ENERGY>
8.9057

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.353

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17846209003420703387
12932741 1 17346601863251523973
12932764 1 18343026587900383323
14325111 11 18342173358334845170
14390081 3 18131348570824679601
23552423 10 18188210884033647123
29004967 10 16343988022004403418
3248919 1 17894632560475276947
5084963 1 17603575352834423939
5460574 1 16298103181157789138

>  <PUBCHEM_SHAPE_MULTIPOLES>
152.9
4.84
1.01
0.89
0.69
0.05
-0.12
-0.1
0
-1.1
-0.04
0.54
0
-0.09

>  <PUBCHEM_SHAPE_SELFOVERLAP>
282.413

>  <PUBCHEM_SHAPE_VOLUME>
97.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
