5282707
 OpenBabel05082101313D

 18 17  0  0  0  0  0  0  0  0999 V2000
    2.5322   -1.1742   -0.3661 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4120    0.7650    0.8297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8176    0.1515    0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7631    0.8497   -0.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5169   -1.3313    0.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3916    0.7030    0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6146    0.0702   -0.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9304   -0.0339    0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7999    0.2759   -0.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8738    0.6176    1.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0033    1.9167   -0.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7946    0.4484   -1.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3979   -1.8150   -0.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3450   -1.8253    0.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6129   -1.5089    1.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2339    1.1595    0.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4787   -0.4141   -1.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4154   -1.2920    0.0443 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  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  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>
5282707

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
7
5
2
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.65
16 0.15
17 0.15
18 0.5
2 -0.57
4 0.14
6 -0.29
7 -0.14
8 0.71

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 5 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>
00509B9300000004

>  <PUBCHEM_MMFF94_ENERGY>
5.8108

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.353

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18337945791987066561
12897270 3 8718828678262013313
12932741 1 18339072705400696116
12932764 1 16950000313909925349
14390081 3 10447929451595114999
20653085 51 8358272461742744831
23552423 10 17894355479376684527
29004967 10 18343864424276985977
3248919 1 18409722963236221509

>  <PUBCHEM_SHAPE_MULTIPOLES>
152.9
4.65
1.19
0.8
0.07
0.3
-0.02
1.04
-0.59
-0.37
0.01
0.15
-0.06
0.47

>  <PUBCHEM_SHAPE_SELFOVERLAP>
281.453

>  <PUBCHEM_SHAPE_VOLUME>
96.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
