5916154
 OpenBabel05082101313D

 17 16  0  0  0  0  0  0  0  0999 V2000
    2.7357    0.7419   -0.1482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5075    0.0481    0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3134    1.2688   -0.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0495   -1.2211   -0.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0506    0.2321    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8930   -0.6713    0.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2922   -0.3984   -0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6043   -0.0409    1.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9421    2.1813    0.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2628    1.4134   -1.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3678    1.1558    0.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5554   -2.1209    0.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9202   -1.1989   -1.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1201   -1.3313   -0.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2294    1.1614   -0.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6767   -1.6228    0.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9113   -1.2917   -0.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  2  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5916154

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
15 0.15
16 0.15
17 0.06
2 0.14
5 -0.29
6 -0.14
7 0.5

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
3 2 3 4 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <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>
005A45FA00000007

>  <PUBCHEM_MMFF94_ENERGY>
9.1837

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18412823620365013790
12932741 1 17203315732591463418
12932764 1 18410299098886720226
14325111 11 18410293618708897498
14390081 3 18410572881450643512
16714656 1 18343021107701578463
21040471 1 18197210356747249931
23552423 10 18336265643683376718
29004967 10 14418137287906651568
3248919 1 17346320358336655778
5460574 1 9367349227721160002

>  <PUBCHEM_SHAPE_MULTIPOLES>
138.19
4.05
1.22
0.65
1.47
0.02
-0.01
-0.63
0.33
-0.67
0.09
-0.06
0.03
-0.13

>  <PUBCHEM_SHAPE_SELFOVERLAP>
250.717

>  <PUBCHEM_SHAPE_VOLUME>
89

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
