8300
  -OEChem-04182404433D

 13 12  0     0  0  0  0  0  0999 V2000
    0.8280    0.0056   -0.6130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4536   -0.0636   -0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1431    1.2422    0.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7797    0.0678    0.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0111   -1.2520    0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1743    1.1053    0.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6152    1.8303    0.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1734    1.8219   -0.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7759    0.1124   -0.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7390   -0.8250    1.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6480    0.9683    1.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4723   -2.1749   -0.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0159   -1.3292    0.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8300

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.36
12 0.15
13 0.15
2 -0.06
3 0.14
4 0.28
5 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 1 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
5

> <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>
0000206C00000001

> <PUBCHEM_MMFF94_ENERGY>
11.2685

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9798599682630937371
20096714 4 18054508006484556297
21015797 1 9943262388916391231
21040471 1 18265903440693106989
5943 1 12549894404678881959

> <PUBCHEM_SHAPE_MULTIPOLES>
97.03
1.91
1.26
0.7
0.89
0.01
0
-0.12
-0.24
-0.69
-0.1
0.08
0
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
168.942

> <PUBCHEM_SHAPE_VOLUME>
65.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$