67706737
  -OEChem-12282222273D

 21 23  0     0  0  0  0  0  0999 V2000
   -2.3572   -1.2493    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3837    1.7007    0.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5900    0.2441    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7140    0.5077    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0542   -1.1720    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8022    0.9997    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6640   -0.5861   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0614   -2.2757    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2478   -1.9696   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7799    0.0751    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9056   -0.0967   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9040    2.4757   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6337    1.3464    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4168   -3.2983    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0004   -2.7503   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8397    0.2904   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8605   -0.5870   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4231    2.8980    0.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9492    2.8021   -0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4224    2.8965   -0.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4780    2.0505    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 10  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67706737

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.62
10 0.02
11 -0.14
12 0.14
13 0.38
14 0.15
15 0.15
16 0.15
17 0.15
2 -0.62
21 0.06
3 0.01
4 0.17
5 0.42
6 -0.14
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
04091F7100000001

> <PUBCHEM_MMFF94_ENERGY>
46.2045

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.592

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18338517546570554085
11206711 2 18410858758689471317
12423570 1 12470565838988553729
12897270 3 18410572920136757341
13140716 1 18194120952132002226
13380535 21 18194697981162325141
13380535 76 18337384946651983699
14325111 11 18410574019674888704
14614273 12 18261382335016610037
14648413 74 18121221978448696697
15775835 57 18341339958469723969
16945 1 18410573985172764519
17990270 104 18194682570693332906
193761 8 18266458698491930951
19973954 147 18338800013711090389
20510252 161 18271247230476360920
20871998 184 17983303916937890631
21040471 1 18338797917972797734
21501502 16 18265049141606625335
2334 1 17834113430437784678
23402539 116 18127116692071071670
23463225 33 18262795164714240434
23552423 10 18336548213892260335
23559900 14 18271537408248582622
241688 4 16394653165498571778
2748010 2 18194966231808221966
2897 32 18410013204193483092
5084963 1 18130790078851905274
528886 8 18411132567128465819
53812653 166 18341890736728467176
63268167 104 18124036728094497032
7364860 26 18198903608875522414

> <PUBCHEM_SHAPE_MULTIPOLES>
257.57
3.96
2.47
0.6
0.1
0.05
0
-1.12
0
-0.25
0
0.01
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
588.44

> <PUBCHEM_SHAPE_VOLUME>
135.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$