359
  -OEChem-04192422173D

 15 15  0     0  0  0  0  0  0999 V2000
   -2.5980    0.9195    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5026   -2.7097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0954    1.7900   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3149    0.4656   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2543   -1.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0606    0.9059    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0606   -0.9059   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2542    1.3715   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3149   -0.4655    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8826   -1.6176   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4595    2.4391   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3421   -0.8215    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2023    0.1573    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4648   -2.8519    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7376    2.6944   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 13  1  0  0  0  0
  2  5  1  0  0  0  0
  2 14  1  0  0  0  0
  3  6  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
359

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.53
10 0.15
11 0.15
12 0.15
13 0.45
14 0.45
15 0.45
2 -0.53
3 -0.53
4 0.08
5 0.08
6 0.08
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 donor
1 2 donor
1 3 donor
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0000016700000001

> <PUBCHEM_MMFF94_ENERGY>
19.3933

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 10507144706607273894
16945 1 18266459806519562341
18185500 45 17762902065321702615
21040471 1 18266459986887304128
23552423 10 18339361847162918949
241688 4 17329991296156172696
2748010 2 18337676415774791279
29004967 10 18048319942332429171

> <PUBCHEM_SHAPE_MULTIPOLES>
167.61
2.3
2.3
0.58
1.14
0.78
0
-0.78
0
-1.14
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
352.538

> <PUBCHEM_SHAPE_VOLUME>
95.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$