589745
  -OEChem-12292206233D

 21 22  0     0  0  0  0  0  0999 V2000
    3.0469   -0.7479   -0.1113 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7510   -1.1311   -0.0350 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8674    1.2233   -0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0494   -0.0390   -0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2244    0.6509    0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4288   -0.0152   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1071    1.2033   -0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1448   -1.2112    0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5015    1.2258   -0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5392   -1.1887    0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2176    0.0298    0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8419    1.6309   -1.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5458    1.9673    0.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0423    1.1315   -0.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4194    0.7349    1.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3812   -0.9116   -1.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5851    2.1539   -0.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6404   -2.1735    0.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0303    2.1744   -0.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0971   -2.1199    0.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3033    0.0473    0.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1 16  1  0  0  0  0
  2  4  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  2  0  0  0  0
  8 18  1  0  0  0  0
  9 11  2  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
589745

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.58
10 -0.15
11 -0.15
16 0.36
17 0.15
18 0.15
19 0.15
2 -0.5
20 0.15
21 0.15
3 0.06
4 0.3
5 0.27
6 0.09
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 donor
1 2 acceptor
5 1 2 3 4 5 rings
6 6 7 8 9 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>
0008FFB100000001

> <PUBCHEM_MMFF94_ENERGY>
30.4783

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18411976966394743640
10857977 72 18338790229844201097
12897270 3 18410855485897965596
12932764 1 17531240630363657596
13024252 1 15502094150939624441
13380535 76 18411134736113681198
14144814 61 18409448068128049504
14325111 11 18410855451564763361
15775835 57 18261679177180362793
16945 1 18409732888968712149
19973954 147 18410858767306045548
20201158 50 18413670201316052191
20528008 55 18412537730404587333
20871998 184 18201443644197773591
23402539 116 18272641343128385221
23402655 69 18270669888683590741
23463225 33 18335700512028623566
23552423 10 18260548952220289087
2748010 2 18410857642013752893
3248919 1 18410003355812348356
369184 2 18412825789576608313
5084963 1 18413108346642543041
6333449 129 18412259549688800789
7364860 26 18269834225196786674

> <PUBCHEM_SHAPE_MULTIPOLES>
216.41
5.36
1.47
0.61
1.32
0.03
0
0.09
0.17
-0.29
-0.01
-0.01
0.02
0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
462.062

> <PUBCHEM_SHAPE_VOLUME>
121.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$