11552
  -OEChem-06042102343D

 16 15  0     0  0  0  0  0  0999 V2000
   -2.3077   -0.2931   -0.2786 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1180   -0.0352    0.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2817    0.4130    0.8671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0923   -1.4449   -0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6849    0.9476   -0.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3058    0.4127   -0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7717   -0.0369    1.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2483    1.4259    1.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6483   -0.2501    1.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5015   -1.4917   -1.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1082   -1.7772   -0.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6683   -2.1591    0.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6633    1.9726   -0.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1362    0.9236   -1.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7289    0.7010   -0.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1172    1.1316   -1.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  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
M  END
> <PUBCHEM_COMPOUND_CID>
11552

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
16 0.06
3 0.06
6 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
3 2 4 5 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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>
00002D2000000001

> <PUBCHEM_MMFF94_ENERGY>
3.9074

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 12685103552875249401
20096714 4 17603868952614814852
21040471 1 18267580389330687162
24536 1 18334848377563604081
29004967 10 18411698777078070465
5943 1 12531737250246875608

> <PUBCHEM_SHAPE_MULTIPOLES>
117.61
2.49
1.19
0.85
1.14
0.32
0.1
-0.03
-0.52
-0.58
-0.15
-0.05
-0.1
-0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
206.217

> <PUBCHEM_SHAPE_VOLUME>
77.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
