16997
 OpenBabel05082101303D

 16 16  0  0  1  0  0  0  0  0999 V2000
   -0.5252    0.9675    0.3585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6642    0.4792   -0.3368 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6709    0.2031    0.5665 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7741    0.7416   -0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2633   -1.1759    0.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0186   -0.1280   -0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0124   -1.2280   -0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5250    0.1405   -0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9498    0.2756    1.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0208    1.7640   -0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291    0.8250   -1.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9034   -2.0442    0.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3518   -0.2758    0.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8570   -1.1076   -0.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8342    0.3553   -0.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5828   -2.0917   -0.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  8  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  1  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
16997

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
6
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.43
12 0.15
16 0.15
2 -0.57
3 0.42
5 -0.29
7 -0.14
8 0.71

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 6 hydrophobe
5 1 3 5 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0000426500000004

>  <PUBCHEM_MMFF94_ENERGY>
3.9437

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 14620795994025516584
14325111 11 18408604772769106460
16714656 1 18410576201354601884
20096714 4 18333728039459944745
20653085 51 17967544488175650788
21040471 1 18411127043979864691
23235685 24 18410007723794153365
23552423 10 18189616210449609846
29004967 10 15195571220921114702
369184 2 13038916494947001126
5084963 1 18113339734097249244

>  <PUBCHEM_SHAPE_MULTIPOLES>
152.9
3.46
1.17
0.69
1.18
0.26
-0.02
-0.47
0.67
-0.19
-0.01
0.06
-0.01
-0.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
308.293

>  <PUBCHEM_SHAPE_VOLUME>
91.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
