76720
  -OEChem-04242421283D

 15 15  0     0  0  0  0  0  0999 V2000
    0.0001    0.5851    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4132   -0.5154   -0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4131   -0.5155   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6179    1.6140    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6180    1.6139   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0896   -0.2268    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0896   -0.2268    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7077   -1.5482    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7076   -1.5482    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3750    0.3839    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3750    0.3839   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3598   -2.4103    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3596   -2.4102   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2834   -0.0622   -0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2834   -0.0624   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
76720

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.28
10 0.81
11 0.81
12 0.15
13 0.15
14 0.5
15 0.5
2 -0.65
3 -0.65
4 -0.57
5 -0.57
6 0.05
7 0.05
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 2 4 10 anion
3 3 5 11 anion
5 1 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00012BB000000001

> <PUBCHEM_MMFF94_ENERGY>
10.2245

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.72

> <PUBCHEM_SHAPE_FINGERPRINT>
13380535 76 18410572889935401283
14325111 11 18410856563940070592
14390081 3 18411981355914272857
16945 1 18410575084663351750
20653085 51 18341061756279062024
21028194 46 18410858767263542224
21040471 1 18410573993831290370
23402655 69 18125142859174673021
23552423 10 18266740173621895263
2748010 2 18267026235533760494
29004967 10 9007052470070650294
5084963 1 18273495675788348641

> <PUBCHEM_SHAPE_MULTIPOLES>
197.03
4.86
1.56
0.57
0
0.01
0
1.32
0
0
0
0
-0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
417.611

> <PUBCHEM_SHAPE_VOLUME>
110.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$