4807
  -OEChem-04262400443D

 16 16  0     0  0  0  0  0  0999 V2000
    2.6107   -1.5581   -0.2190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6099   -1.5590    0.2196 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6928   -0.2050    0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6928   -0.2052   -0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3855    1.0031    0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3859    1.0027   -0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6924    2.2110    0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6932    2.2108   -0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4450   -1.4499    0.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4446   -1.4504   -0.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4648    1.0251    0.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4651    1.0243   -0.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2314    3.1518    0.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2326    3.1515   -0.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9262   -2.3278    0.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9257   -2.3281   -0.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  9  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4807

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 0.42
11 0.15
12 0.15
13 0.15
14 0.15
15 0.06
16 0.06
2 -0.57
3 0.09
4 0.09
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
6 3 4 5 6 7 8 rings

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000012C700000001

> <PUBCHEM_MMFF94_ENERGY>
28.6289

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17689996060650346487
12716758 59 17764586517436441130
161256 15 18339365278520002540
16945 1 18410572872765867236
193761 8 18410854360617027716
20871998 184 18128814136245609214
20871998 22 18413114973772215118
21040471 1 17546159706220160602
23552423 10 18260833700130780510
241688 4 18409448059490713841
2748010 2 18411129238539328404

> <PUBCHEM_SHAPE_MULTIPOLES>
194.06
2.68
2.66
0.62
0.01
0.79
0
-1.8
0
-0.01
0
0
0.01
0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
408.073

> <PUBCHEM_SHAPE_VOLUME>
109.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$