5355152
 OpenBabel05082101313D

 18 17  0  0  0  0  0  0  0  0999 V2000
    2.9056    1.1721   -0.0021 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5391   -1.0683   -0.0019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4404    0.5195    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5711   -0.7080   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6409    0.4671    0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2299   -0.7528    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9468    0.2957   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1027    0.0747   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1936    1.1200    0.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1900    1.1232   -0.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0954   -1.6621   -0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4489    1.0689   -0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4569    1.0564    0.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2242   -1.7403    0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4753    1.2542   -0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2561   -0.2651   -0.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2598   -0.2683    0.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8559    0.9290   -0.0039 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  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  2  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5355152

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
18
14
19
20
6
8
15
10
4
17
3
12
5
2
16
9
13
11
7

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.65
11 0.15
14 0.15
18 0.5
2 -0.57
3 0.14
4 -0.29
5 0.2
6 -0.29
8 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 7 hydrophobe
3 1 2 8 anion

>  <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>
0051B6900000000E

>  <PUBCHEM_MMFF94_ENERGY>
6.2311

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.356

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 11743834759871811563
12897270 3 11240004446863661433
12932764 1 17346312743291120139
14325111 11 18410855464818813443
14390081 3 18412824707113097897
20651381 32 18411980234880192923
21293036 1 15769775792333292473
3248919 1 17386007329130422907
5460574 1 9223232948850165955

>  <PUBCHEM_SHAPE_MULTIPOLES>
152.9
5.87
1.06
0.59
2.44
0.02
0
-1.14
-0.01
-0.46
0
0.07
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
279.137

>  <PUBCHEM_SHAPE_VOLUME>
97.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
