142656
  -OEChem-12282222133D

 21 22  0     0  0  0  0  0  0999 V2000
    1.2683   -0.1691   -0.2598 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4621   -1.4919   -0.1269 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0394    0.2202   -0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7528   -0.9521    0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4056    0.6892   -0.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6440    1.4768   -0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2304   -1.9649    0.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1474   -0.8895    0.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0236    1.1974    0.7928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329    1.5228   -0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7736    0.3611    0.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1425    0.1165   -1.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0829    1.5247   -1.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0733    2.3823   -0.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0986   -3.0283    0.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7338   -1.7861    0.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3025    1.7826    1.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8855    1.8360    0.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3628    0.3673    1.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5438    2.4811   -0.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8518    0.4269    0.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  2  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
142656

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 0.31
10 -0.15
11 -0.15
14 0.15
15 0.15
16 0.15
2 -0.71
20 0.15
21 0.15
3 -0.15
5 0.26
6 -0.15
7 0.14
8 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
5 1 2 3 4 7 rings
6 3 4 6 8 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
00022D4000000001

> <PUBCHEM_MMFF94_ENERGY>
15.2724

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.314

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18262241130843731433
12423570 1 17894353280443184453
12524768 44 18265059028916824407
12897270 3 18410860932058999861
13380535 76 18409162203705545571
14325111 11 18410576188675616708
16945 1 18336272352469291719
17846911 113 18340197587368777457
19973954 147 18266744567146319413
20645464 45 18130787914552534288
20871998 184 18054798552511486462
21040471 1 18408891745398934118
23552423 10 18188779322981451543
2748010 2 18336554819678510351
369184 2 18411697703225534913
5084963 1 18339369560665648118
53812653 166 18343020016685089441
6333449 129 18342173426943500093
7364860 26 18198623224899671742

> <PUBCHEM_SHAPE_MULTIPOLES>
216.41
3.95
1.92
0.71
1.19
0.38
-0.04
-1.5
-0.55
-0.04
-0.03
0.21
-0.09
0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
465.489

> <PUBCHEM_SHAPE_VOLUME>
122.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$