6428990
 OpenBabel05082101313D

 18 18  0  0  0  0  0  0  0  0999 V2000
   -0.8883   -1.3207    0.5664 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5376    1.5070    0.4087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2591    1.1276   -0.3350 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4948   -1.0120   -0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6039    0.5135   -0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4178    0.2555    0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8627   -0.8660    0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0354    0.3999    0.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2282   -0.6048   -0.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3139   -1.4861    0.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4744   -1.3973   -1.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2401    0.8437   -1.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0652    0.8718    0.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9841   -1.3408    1.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3827   -1.5624   -0.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8275    0.0476    0.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7743   -1.5433   -0.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1336   -0.1147   -1.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  8  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6428990

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.37
2 -0.57
3 -0.7
4 0.23
5 0.25
6 0.59
7 0.06
8 0.51

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
1 9 hydrophobe
5 1 3 4 5 6 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
0062193E0000000B

>  <PUBCHEM_MMFF94_ENERGY>
22.8292

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.299

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18335417984563405399
12932764 1 17967806137482901257
14128692 85 18341898510576970870
14325111 11 18409446985780563957
16945 1 18338508651798850651
19973954 147 18411417357973169537
20201158 50 18342740684886594294
21040471 1 18187639206764221881
23235685 24 17603587409034516055
23552423 10 18187644755682750071
2748010 2 18264203793411648435
29004967 10 17489586744810510770
369184 2 14045737097609756663
5084963 1 18412542115460636641

>  <PUBCHEM_SHAPE_MULTIPOLES>
178.21
4.3
1.44
0.73
1.33
0.04
0.01
-0.64
-0.89
-0.14
0.13
0.06
-0.06
0.29

>  <PUBCHEM_SHAPE_SELFOVERLAP>
340.76

>  <PUBCHEM_SHAPE_VOLUME>
111.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
