114681
  -OEChem-05082411413D

 21 21  0     0  0  0  0  0  0999 V2000
    1.7703   -1.7956    0.0987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5087    1.0557    0.2381 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6090    0.2958    0.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8858    1.0217    0.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6207   -1.0745    0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6695    0.4075   -0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5566    1.5112   -0.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5929   -1.7055   -0.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7645   -0.9575   -0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9069    1.2411   -0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6587    1.8990    1.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5798    0.4269    1.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8293    0.6753   -1.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4687    2.0666   -0.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8932    2.1752   -1.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6322   -2.7783   -0.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7173   -1.4385   -0.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6761    2.2950    0.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3886    1.1707   -1.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6103    0.9075    0.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5450   -1.2195    0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  2  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
114681

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.53
10 0.14
16 0.15
17 0.15
2 -0.62
21 0.45
3 0.17
4 0.14
5 0.08
6 0.17
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 donor
1 2 acceptor
1 7 hydrophobe
6 2 3 5 6 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
8

> <PUBCHEM_CONFORMER_ID>
0001BFF900000001

> <PUBCHEM_MMFF94_ENERGY>
21.107

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18196645426861443213
12423570 1 13010261731420487008
12716758 59 18198065987384414952
12897270 3 18195805391066108093
13380535 21 18339375122864652291
16945 1 18124307461474122659
193761 8 18411416228396939507
20653085 51 18189351223799815500
21040471 1 18340761628243619009
21501502 16 18411416215712283307
23552423 10 18408036303777733842
241688 4 16900468135491262139
2748010 2 18411700980512532567
5084963 1 18057594366004739475
528862 383 18262514797364117658

> <PUBCHEM_SHAPE_MULTIPOLES>
194.94
3.56
1.99
0.71
0.05
0.56
-0.03
-1.84
-0.4
-0.18
-0.1
-0.2
-0.1
-0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
398.182

> <PUBCHEM_SHAPE_VOLUME>
113.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$