7900
  -OEChem-05052419433D

 16 15  0     1  0  0  0  0  0999 V2000
    1.3783   -0.2929    0.2615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1565   -1.3168   -0.2083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0026   -0.0099    0.3433 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3192    0.5650   -0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1800    0.8494   -0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6416    0.2053   -0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9814   -0.1164    1.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3216    0.6204   -1.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4738    1.5689    0.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1221    0.4137    0.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0986    1.8655    0.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2459    0.9024   -1.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9954   -1.6785    0.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4145   -0.4897    0.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8341    1.1857    0.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6876    0.2723   -1.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  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  7  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
  5 12  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7900

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
10
9
3
5
4
8
7
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.56
13 0.4
2 -0.68
3 0.28
4 0.28
6 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
1 2 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00001EDC00000001

> <PUBCHEM_MMFF94_ENERGY>
9.7139

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.227

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9295023357088209504
14390081 3 18413386557665973096
16714656 1 18408324358686364677
20096714 4 18334014973398286305
21040471 1 18339640036262833721
29004967 10 15140965032458075368
5460574 1 10087638195502390216

> <PUBCHEM_SHAPE_MULTIPOLES>
111.74
3.38
1.01
0.63
1.5
0.21
-0.01
-0.57
0.15
-0.45
0.08
-0.02
-0.01
-0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
192.349

> <PUBCHEM_SHAPE_VOLUME>
75.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$