2230
  -OEChem-05072422073D

 24 24  0     1  0  0  0  0  0999 V2000
    2.1139   -0.8960    0.3784 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3883    1.1647   -0.6403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9925   -0.6669   -0.3798 N   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5257    0.3879    0.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5636   -0.9044   -0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8084    1.7206    0.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2413    0.3621   -0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3205    1.5713    0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7584   -1.9034   -0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6988    0.2848   -0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5271   -1.1207    0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4165    0.1091    1.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5968    0.5339    0.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1643   -1.5449   -0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4455   -1.4401    0.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0323    2.4138    1.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1915    2.1728   -0.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2743    2.4794    0.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3750   -2.6745   -0.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8070   -1.7394   -0.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7255   -2.2947    0.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8837   -1.1306   -0.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7271   -2.0967    0.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0468   -0.3526    0.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2230

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
6
2
3
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.43
10 0.71
11 0.28
18 0.15
2 -0.57
3 -0.81
4 0.27
5 0.41
6 0.14
7 -0.12
8 -0.29
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 3 cation
6 3 4 5 6 7 8 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>
000008B600000001

> <PUBCHEM_MMFF94_ENERGY>
18.295

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11769659 78 18335414673312483634
12932764 1 18410023138590294060
13380535 76 18127408956496110207
14128692 85 18408323280892036492
14325111 11 18410295791783183088
16945 1 18268718211950841877
20871998 184 18131630080034560703
21040471 1 18126572219294012089
21501502 16 18411422829745615360
22445834 79 18189053097034295562
23402539 116 18129367216939184245
23463225 33 18410013208520274294
23552423 10 18260831513881682950
2748010 2 18341045315297448061
3248919 1 17560806498029461420
369184 2 18412262822237790937
75552 356 18341609261646215850
8030462 33 18261683665521303636

> <PUBCHEM_SHAPE_MULTIPOLES>
209.66
4.84
1.9
0.69
2.61
0.03
-0.01
1.89
-0.33
-0.95
0.04
0.03
-0.02
-0.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
416.51

> <PUBCHEM_SHAPE_VOLUME>
125.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$