7381
  -OEChem-05042421163D

 26 26  0     0  0  0  0  0  0999 V2000
    2.3843   -1.9100    0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4547    0.6554   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1404   -0.0797    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6154    0.1173   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7491    0.5754   -1.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7487    0.5762    1.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5792   -1.5617    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1849   -0.9975   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1241    1.3986    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5683   -0.8191   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2593    1.5770    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1055    0.4681   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8323    0.4114   -1.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5908    1.6590   -1.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3110    0.1568   -2.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5909    1.6598    1.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8318    0.4119    1.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100    0.1584    2.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6735   -1.6427    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2278   -2.0946   -0.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2269   -2.0941    0.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1839   -2.0155   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7626    2.2753    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6646    2.5854    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3072   -1.6016    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6420    1.6099    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 25  1  0  0  0  0
  2 12  1  0  0  0  0
  2 26  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  2  0  0  0  0
  9 23  1  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7381

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.53
10 0.08
11 -0.15
12 0.08
2 -0.53
22 0.15
23 0.15
24 0.15
25 0.45
26 0.45
3 0.14
4 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 donor
1 2 donor
4 3 5 6 7 hydrophobe
6 4 8 9 10 11 12 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>
10

> <PUBCHEM_CONFORMER_ID>
00001CD500000001

> <PUBCHEM_MMFF94_ENERGY>
39.2886

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.301

> <PUBCHEM_SHAPE_FINGERPRINT>
12138202 97 17677591151733623719
12423570 1 9759291214304150265
124424 183 17531508928444118120
12524768 44 18341054003905576599
12897270 3 18410851087851597549
12932764 1 17967254161149984643
14144814 61 18341896281393979259
14325111 11 18338797917814659104
15219456 202 18187363194933261669
15775835 57 18408889555076285501
16945 1 18410855468844969764
17844478 74 17749685033950404089
200 152 18058721541833594655
20201158 50 18335415785571752799
20645477 70 18338228267934127295
23402655 69 18267284492481940941
23552423 10 18335143119546540575
2748010 2 18409166580234872934
29004967 10 18333454243906040368
3248919 1 17989202612253093127
369184 2 18408604743031350555
5084963 1 18191021407647542041
528886 8 18412541020138507185
63268167 104 18411416202563436113
8030462 33 17917705812221435505

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
4.77
1.68
0.88
0.41
0.36
0
0.24
0
0.44
0
-0.77
-0.18
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
488.382

> <PUBCHEM_SHAPE_VOLUME>
136.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$