7967
  -OEChem-04192418523D

 17 17  0     0  0  0  0  0  0999 V2000
    2.2452    0.0000    0.2971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351    0.0002   -0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0637   -1.2580    0.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0633    1.2580    0.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3253   -1.2863   -0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3253    1.2861   -0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0663    0.0000   -0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0192    0.0003   -1.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8133    0.0003    0.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242   -2.1474   -0.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9746   -1.2977    1.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9737    1.2972    1.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6237    2.1476   -0.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2636   -1.4050   -1.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8970   -2.1286    0.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8971    2.1285    0.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2632    1.4043   -1.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7967

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
5 0.06
6 0.06
7 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00001F1F00000001

> <PUBCHEM_MMFF94_ENERGY>
1.0611

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18410580586764098556
18185500 45 17619067673528073406
20096714 4 17908708332403760907
21040471 1 18266467494426717149
23552423 10 18260556584746731630
29004967 10 18334021591995487723

> <PUBCHEM_SHAPE_MULTIPOLES>
138.19
2.17
1.57
0.67
0.46
0
0.01
0
-0.2
-0.28
0.04
-0.01
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
267.413

> <PUBCHEM_SHAPE_VOLUME>
83.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$