80376
  -OEChem-06062401013D

 13 13  0     0  0  0  0  0  0999 V2000
   -1.4026    1.1392    0.1386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4390   -1.1678    0.1187 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5445    0.0140   -0.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6031    0.7258    0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5508   -0.7739    0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8568    0.0626   -0.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6406    0.0298   -1.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3324    1.2347    1.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4013    1.2031   -0.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3126   -1.3033   -0.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2569   -1.2624    1.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3910   -1.2471    0.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9515   -2.0364   -0.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  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  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
80376

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.57
10 0.1
11 0.1
12 0.37
13 0.37
2 -0.8
3 -0.1
4 -0.2
5 -0.2
6 0.63
7 0.1
8 0.1
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 2 donor

> <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>
000139F800000001

> <PUBCHEM_MMFF94_ENERGY>
9.9268

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9943266825628261383
20096714 4 18341332193269137968
21040471 1 18266463092069459973
24536 1 18339630192245225100
29004967 10 18045785842908442347
5943 1 9126735891381063381

> <PUBCHEM_SHAPE_MULTIPOLES>
112.63
2.21
1.15
0.67
0.06
0.03
0.04
0.03
-0.22
-0.21
-0.09
0.08
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
216.747

> <PUBCHEM_SHAPE_VOLUME>
70.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$