62725
  -OEChem-09042104063D

 20 20  0     0  0  0  0  0  0999 V2000
   -1.5657    1.4049    0.1244 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7176   -1.0363    0.1900 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1319    0.1672    0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9216    0.6202    1.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1491   -1.3490   -0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1154    0.8757   -1.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100    0.1981    0.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6229    0.1729   -0.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0019   -1.0537   -0.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0434    0.4569    0.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9685    1.7077    1.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0035    0.1817    2.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293   -1.6855   -0.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9664   -1.8842    0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1373   -1.6564   -0.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0184    0.6275   -1.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2530    0.5867   -1.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0944    1.9632   -1.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6146    0.3961   -0.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4457   -1.9998   -0.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  2  0  0  0  0
  2  9  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 10  1  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 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
  8  9  2  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62725

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.08
19 0.15
2 -0.57
20 0.15
4 0.18
7 0.2
8 -0.11
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0000F50500000001

> <PUBCHEM_MMFF94_ENERGY>
8.4083

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18337678636478761084
12932764 1 17989205975270287267
14128692 85 18341615858995706670
14390081 3 15140954071696079613
15310529 11 18410578408978367638
16945 1 18341894125294087833
20201158 50 17917706890110605366
20653085 51 17676488294205245029
20711985 344 16986619475864406368
21040471 1 18268421352543753841
23235687 12 17895186718794017758
23552423 10 18334010566740891075
24536 1 18040433325783291824
29004967 10 15769774667115073584
3248919 1 18113613508239750883
369184 2 17703783708855686579
5084963 1 18261949648498255905
8030462 33 18413389843035983396

> <PUBCHEM_SHAPE_MULTIPOLES>
184.08
3.84
1.43
0.95
0.01
0.11
-0.08
0.21
-0.81
0.08
-0.06
-0.35
-0.22
-0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
352.448

> <PUBCHEM_SHAPE_VOLUME>
115

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$