7708
  -OEChem-10261501463D

 18 18  0     0  0  0  0  0  0999 V2000
    1.8607    0.0001   -0.6703 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8847    0.0000    0.4537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3145   -0.0002    0.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1521   -0.0002    0.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0002    1.2079    0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0004   -1.2082    0.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3717    1.2081   -0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3720   -1.2079   -0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0575    0.0003   -0.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2187    0.0002   -0.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4280    0.8848    1.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4280   -0.8855    1.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4769    2.1556    0.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4773   -2.1561    0.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9056    2.1487   -0.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9061   -2.1483   -0.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1253    0.0004   -0.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6440    0.0004   -1.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  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  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  2  0  0  0  0
  6 14  1  0  0  0  0
  7  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7708

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
5
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 0.66
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.06
2 -0.57
3 -0.14
4 0.42
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
6 3 5 6 7 8 9 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>
00001E1C00000001

> <PUBCHEM_MMFF94_ENERGY>
21.2095

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 16128377068741395635
12716758 59 18412826858707103466
12897270 3 18412546517633290470
12932764 1 18411140238256496178
13024252 1 17676490557853210027
14325111 11 18410012100597852066
15775835 57 18041279868005940397
20201158 50 17917713495844133662
20279233 1 17775849008270782374
20871998 184 18201163255726424031
21040471 1 18266731382045074753
23402539 116 18341320128711246173
23552423 10 18116432733468339701
23559900 14 18272084964643640610
29004967 10 16487540247204908811
369184 2 18411420609141768475
6333449 129 18343299266894860837

> <PUBCHEM_SHAPE_MULTIPOLES>
194.06
5.62
1.22
0.74
5.01
0
0.01
0
0.51
-0.99
-0.02
0.21
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
396.622

> <PUBCHEM_SHAPE_VOLUME>
111.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$