14812
  -OEChem-04162402073D

 14 16  0     0  0  0  0  0  0999 V2000
   -0.9023   -1.5100   -0.0887 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.7195   -0.3315   -0.1885 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2830    0.7620    1.5623 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5341    1.0793   -1.2851 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.7188   -1.6198   -0.2439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0426   -0.6579    1.2963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2637   -0.3787   -1.2085 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2637    0.3789    1.2086 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0427    0.6577   -1.2964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7188    1.6198    0.2439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6692   -2.7936   -0.1641 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1811   -0.6134   -0.3489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5239    1.4101    2.8902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9882    1.9971   -2.3775 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1 11  2  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14812

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 1.51
10 -0.54
11 -0.7
12 -0.7
13 -0.7
14 -0.7
2 1.51
3 1.51
4 1.51
5 -0.54
6 -0.54
7 -0.54
8 -0.54
9 -0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 11 acceptor
1 12 acceptor
1 13 acceptor
1 14 acceptor
6 1 2 3 5 6 8 rings
6 1 2 4 5 7 9 rings
6 1 3 4 6 7 10 rings
6 2 3 4 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
000039DC00000001

> <PUBCHEM_MMFF94_ENERGY>
23.5259

> <PUBCHEM_FEATURE_SELFOVERLAP>
51.178

> <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 10854770481879761565
11129358 1 12335402732778262909
12423570 1 13605540728222899512
12725867 57 14725167891227600805
13024252 1 8634161150210658569
13898156 1 13898797491668647940
14817 1 9711706313716662273
16945 1 15946236658261863861
2306618 200 9388864557649244663
23418878 81 12542621191037839154
23419403 2 11607011313472382084
430814 3 10675163153106741567
68419 9 11696255116044913958
76951 1 17049584069811295925

> <PUBCHEM_SHAPE_MULTIPOLES>
244.82
2.22
2.22
2.22
0.93
0.18
1.47
-1.72
-0.59
-0.76
-0.89
-0.17
1.54
0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
469.773

> <PUBCHEM_SHAPE_VOLUME>
144.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$