1112
  -OEChem-04242417333D

 13 12  0     0  0  0  0  0  0999 V2000
   -2.3144   -1.1245   -0.0232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9605    1.1181    0.0092 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6719   -0.7789    0.0105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0541   -0.4005    0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8647    0.8148   -0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5193   -0.0226    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3118    0.3936   -0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1275   -0.9784    0.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1430   -1.0451   -0.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6780    1.4141   -0.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7038    1.4539    0.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0468    1.2151   -0.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2663   -0.8878   -0.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1112

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
28
3
20
12
2
27
15
11
10
24
26
5
16
9
22
23
6
4
17
18
7
19
25
21
13
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.65
12 0.06
13 0.5
2 -0.57
3 -0.57
4 0.06
5 0.06
6 0.66
7 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 3 acceptor
3 1 2 6 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
0000045800000001

> <PUBCHEM_MMFF94_ENERGY>
3.4123

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.356

> <PUBCHEM_SHAPE_FINGERPRINT>
14390081 3 18341891930750727680
16714656 1 18334295331667708269
20096714 4 18408603660330508713
23552423 10 18259988171383620798
29004967 10 16917073260825736448
5460574 1 9295296036161821472

> <PUBCHEM_SHAPE_MULTIPOLES>
126.45
3.84
1.09
0.57
0.75
0.03
0
-0.57
-0.02
-0.27
0
0.03
0.01
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
232.497

> <PUBCHEM_SHAPE_VOLUME>
79.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$