1052
  -OEChem-06042102303D

 24 24  0     0  0  0  0  0  0999 V2000
    1.6171    1.8573   -0.5127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8844   -1.2805   -0.9392 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3314   -1.6823    0.3209 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4749    2.4509    0.8991 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3291    0.5255   -0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8801   -0.7120    0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0511    0.6604   -0.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2144    1.7084   -0.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8304   -0.4638    0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3509   -0.9146    0.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0145   -1.7749    0.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3184   -0.3744   -0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7586    2.3884   -1.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1632    1.4191   -0.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5690   -1.7280    1.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8870   -0.0419    0.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3824   -2.7664    0.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7131    0.3325    0.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7786   -1.3479    0.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6259   -0.0708   -1.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0765    3.2467    0.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6026    2.8440    1.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5839    1.7925   -0.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2931   -1.9358   -1.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 23  1  0  0  0  0
  2 10  1  0  0  0  0
  2 24  1  0  0  0  0
  3  9  2  0  0  0  0
  3 11  1  0  0  0  0
  4  8  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  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
M  END
> <PUBCHEM_COMPOUND_CID>
1052

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.53
10 0.42
11 0.16
12 0.14
17 0.15
2 -0.68
21 0.36
22 0.36
23 0.45
24 0.4
3 -0.62
4 -0.99
5 -0.14
6 -0.14
7 0.08
8 0.41
9 0.17

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 cation
1 4 donor
6 3 5 6 7 9 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>
3

> <PUBCHEM_CONFORMER_ID>
0000041C00000001

> <PUBCHEM_MMFF94_ENERGY>
30.6204

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18334297547965649022
12423570 1 10923754228048598704
13380535 21 18050864225224406678
14617773 55 18200327605271896977
16945 1 18408328808367591274
17775402 16 18192147320439332237
193761 8 18048595923972446346
21040471 1 17977104557032051272
21501502 16 18193274096641088746
2334 1 17759809534440008394
23552423 10 18333452049161778367
23559900 14 18053953845279746742
241688 4 18117834404619402464
2748010 2 15309576669665224482
5084963 1 18272654562526051642
63268167 104 18122906696756253987

> <PUBCHEM_SHAPE_MULTIPOLES>
225.25
3.71
2.3
0.77
1.02
0.87
0
-0.75
-0.39
-0.84
0.24
-0.28
0.06
-0.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
465.461

> <PUBCHEM_SHAPE_VOLUME>
129.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
