68212947
  -OEChem-04232422173D

 21 21  0     0  0  0  0  0  0999 V2000
   -3.9438    0.1526    0.0003 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2147    1.5521   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3452   -3.0239   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9788    0.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4926    0.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4874    1.2860    1.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4876    1.2858   -1.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0802   -0.8618    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4681   -0.9465   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5611    1.4300   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2301    0.2166   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7064   -2.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4843   -0.4069    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1037    2.3105    1.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5816    1.3358    1.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1703    0.7563    2.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1039    2.3104   -1.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1706    0.7561   -2.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5818    1.3356   -1.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9582   -1.9180   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0985    2.3735   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  5  1  0  0  0  0
  2 10  2  0  0  0  0
  3 12  3  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  2  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  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  2  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68212947

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.18
10 0.16
11 0.18
12 0.48
2 -0.62
20 0.15
21 0.15
3 -0.56
4 0.14
5 0.17
8 0.07
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
3 4 6 7 hydrophobe
6 2 5 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0410D8D300000001

> <PUBCHEM_MMFF94_ENERGY>
23.6807

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18411978053126711342
10980938 120 18410855452102723139
13380535 21 18337966644443808595
13380535 220 17831867841130965917
13380535 76 18334852853130783059
14128692 85 17979643333491158006
161256 15 18266178335843113327
16945 1 18410856590100426885
19021347 11 18409732841645119583
193761 8 18050568443585116933
20511035 2 17981315703741216357
20645476 183 17824553099820091644
20645477 70 18338510825812159303
20711985 344 17472986576211135278
21040471 1 18338797952269200100
21501502 16 18196378013750272465
23235685 24 18335420209535923213
23552423 10 18263651658206919095
241688 4 17686059388015873672
2748010 2 18194409019946834807
3071541 250 18125734378390548015
3071541 37 18335707126373153207
449060 62 18412271618747492489
5084963 1 18272664466673306244
528862 383 18334851675982631307
528886 8 18337674225441846441
53812653 166 18272083946114100873
57177213 63 18336559239004795973
7364860 26 18199745856167519034
81228 2 17547851214596979394
81539 233 18259701211807617255

> <PUBCHEM_SHAPE_MULTIPOLES>
238.86
4.48
2.37
0.88
3.03
2.1
0
-1.71
0
-1.24
0
-0.69
-0.33
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
483.402

> <PUBCHEM_SHAPE_VOLUME>
139.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$