68328
  -OEChem-04192417063D

 16 15  0     0  0  0  0  0  0999 V2000
    0.0007    1.2152    0.0305 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6506   -0.8869   -0.0112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6503   -0.8875   -0.0061 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6845    1.1655   -0.0202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6859    1.1655   -0.0118 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2828   -0.8273    0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2826   -0.8268   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003   -0.0136    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5770   -0.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5772   -0.0521   -0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2738   -1.4357    0.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2703   -1.4768   -0.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2692   -1.4523   -0.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2746   -1.4597    0.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4974   -0.3921   -0.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4976   -0.3932   -0.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  9  1  0  0  0  0
  2 15  1  0  0  0  0
  3 10  1  0  0  0  0
  3 16  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68328

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
21
13
30
24
3
35
4
7
28
26
20
9
34
27
6
33
19
23
8
17
2
32
18
22
12
36
14
25
29
5
10
11
15
31
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
10 0.66
15 0.5
16 0.5
2 -0.65
3 -0.65
4 -0.57
5 -0.57
6 0.12
7 0.12
8 0.45
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 anion
1 7 anion
3 2 4 9 anion
3 3 5 10 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>
5

> <PUBCHEM_CONFORMER_ID>
00010AE800000001

> <PUBCHEM_MMFF94_ENERGY>
7.0078

> <PUBCHEM_FEATURE_SELFOVERLAP>
46.339

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18410575088963346947
12032990 46 18410862061493214051
12932764 1 18341330075744662055
14325111 11 18410575088958078688
14390081 3 18410854369301537633
20201158 50 18410575059025501226
23552423 10 18334578992803936458

> <PUBCHEM_SHAPE_MULTIPOLES>
176.45
5.92
1.2
0.57
0
0.21
0
-0.67
0.04
0
0
0
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
340.651

> <PUBCHEM_SHAPE_VOLUME>
105.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$