4643300
  -OEChem-04192422453D

 15 14  0     0  0  0  0  0  0999 V2000
   -2.2688   -0.0496    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6901    0.4486   -0.0037 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0978   -0.0845    0.0033 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8347    1.3565   -0.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0614    1.2541   -0.0114 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.4153   -0.8530    1.2890 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.4143   -0.8746   -1.2754 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3337   -0.5236    0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6985    0.1339   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8852   -0.8078   -0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2471   -1.1369    0.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2473   -1.1517   -0.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8521   -1.4170   -0.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8478   -1.4547    0.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1499    0.3889    0.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 15  1  0  0  0  0
  4  9  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  CHG  2   5  -1   6  -1
M  END
> <PUBCHEM_COMPOUND_CID>
4643300

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
13
10
20
18
5
16
3
11
8
19
15
4
17
2
14
6
7
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 1.37
10 0.34
15 0.4
2 -0.55
3 -0.68
4 -0.57
5 -1.03
6 -1.03
7 -1.03
8 0.34
9 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
4 1 5 6 7 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0046D9E400000001

> <PUBCHEM_MMFF94_ENERGY>
12.2676

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.573

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18130504158884755976
12932741 1 17604142730883270669
12932764 1 18131355253635445512
14325111 11 18410855468987128228
3248919 1 18040992977154408852

> <PUBCHEM_SHAPE_MULTIPOLES>
174.43
6.13
1.1
0.84
2.65
0.21
0.01
-0.09
0
-0.23
-0.01
-0.67
-0.25
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
316.286

> <PUBCHEM_SHAPE_VOLUME>
111.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$