18745
 OpenBabel05082101303D

 22 21  0  0  0  0  0  0  0  0999 V2000
    2.0538   -1.7234    0.5298 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0548   -1.7224   -0.5302 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7405    0.4275   -0.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7402    0.4275    0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5497    1.6623    0.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7633    0.4151   -1.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5493    1.6627   -0.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7630    0.4145    1.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4765   -0.7820    0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4765   -0.7816   -0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1010    2.5987   -0.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5723    1.6325   -0.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6443    1.7067    1.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3196    1.3230   -2.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2316   -0.4484   -2.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7925    0.3587   -2.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5719    1.6329    0.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6439    1.7075   -1.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1004    2.5989    0.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2314   -0.4493    2.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7921    0.3582    2.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3191    1.3221    2.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  3  0  0  0  0
  2 10  3  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  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
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
18745

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.56
10 0.36
2 -0.56
3 0.2
4 0.2
9 0.36

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
3 3 5 6 hydrophobe
3 4 7 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0000493900000003

>  <PUBCHEM_MMFF94_ENERGY>
25.3106

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.327

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 12532764017708006928
13024252 1 15144080893882040834
137420 1 13959329403845466960
14128692 85 18411697716295377966
16945 1 18338503196974002884
18185500 45 18267306610835481959
20082192 1 17844833445449267233
20711978 78 17388575771081253833
21040471 1 17983310226408073213
21922407 69 18270974530138616616
23552333 60 18199758096892683267
23552423 10 18334858367525587895
241688 4 17604416397583225908
29004967 10 17974007546425231107
5084963 1 17985276415397601360

>  <PUBCHEM_SHAPE_MULTIPOLES>
195.83
2.48
1.85
1.38
0
0.16
0
0.67
0
0
0
0
-0.15
-0.43

>  <PUBCHEM_SHAPE_SELFOVERLAP>
375.826

>  <PUBCHEM_SHAPE_VOLUME>
118.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
