69476808
  -OEChem-04242403093D

 24 25  0     0  0  0  0  0  0999 V2000
    0.8631   -2.5014    0.2704 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8286    1.2515   -0.7284 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0576   -0.0931   -1.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3074    0.0610   -0.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    0.0524   -0.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2547   -0.9626   -0.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5287    1.2291    0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6792   -0.9908    0.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4236   -0.8181    0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6975    1.3736    0.8429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6450    0.3501    0.8608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8515   -0.7905    0.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9654    1.4093   -0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5131    0.4296    0.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0373   -1.0433   -1.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0644    0.6746   -2.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0986   -1.8775   -1.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8082    2.0423    0.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1616   -1.6148    0.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8711    2.2840    1.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2616   -1.5746    1.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5553    0.4629    1.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4428    2.3785   -0.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4284    0.6082    1.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  5  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  2  0  0  0  0
  7 18  1  0  0  0  0
  8 12  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 22  1  0  0  0  0
 12 14  2  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69476808

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
2
3
4
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.18
10 -0.15
11 -0.15
12 -0.15
13 0.16
14 -0.15
17 0.15
18 0.15
19 0.15
2 -0.62
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
3 0.29
4 -0.14
5 0.17
6 -0.15
7 -0.15
8 0.18
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
6 2 5 8 12 13 14 rings
6 4 6 7 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
042421C800000001

> <PUBCHEM_MMFF94_ENERGY>
35.9844

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 228 18271251504000202298
11031198 65 13542467574365858693
11132069 177 18342734139239987769
11471102 22 17894344471591685248
12251169 10 18410575063309607245
12382932 28 18341332210580739641
12696612 119 18335704905695680612
12932764 1 18260835856062068477
13296908 3 15068622707757934837
13693222 15 17967247602645083913
13764800 53 17060628784798606345
14144814 61 18410292501685130157
14787075 74 17403171998519900319
15309172 13 18260260871863555942
15775835 57 18059856177107701416
16945 1 18336262327867968991
19050596 39 18411982472663688449
200 152 18339906200145449215
201361 129 18343023250890213898
20279233 1 15936405658699726921
20361792 2 15574721283036376631
20525323 117 18060132154869080125
20559304 39 18411707555949220132
20671657 53 10809341126958151274
21730867 7 18186802474099456898
22445834 79 18336828580872975187
2748010 2 17830157027135238446
549884 4 11384110825877444015
57812782 119 16225758640423400209
7097593 13 18195245512104221235
7364860 26 18057892350635763254

> <PUBCHEM_SHAPE_MULTIPOLES>
285
6.27
1.83
1.09
1.1
0.68
-0.12
-1.13
2.09
-0.46
0.21
0.03
-0.05
-0.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
602.56

> <PUBCHEM_SHAPE_VOLUME>
158.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$